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 3kdo_1_G 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 DITLGFVDLL 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 0.000 176.194 176.117 0.129 0.000 1.063 8 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 8 I CB 0.000 37.873 38.000 -0.212 0.000 1.214 9 Y N 1.123 121.584 120.300 0.268 0.000 2.519 9 Y HA 0.118 4.780 4.550 0.187 0.000 0.287 9 Y C 2.201 178.305 175.900 0.340 0.000 1.128 9 Y CA 1.099 59.398 58.100 0.332 0.000 1.282 9 Y CB -0.307 38.269 38.460 0.192 0.000 1.027 9 Y HN 0.626 nan 8.280 nan 0.000 0.551 10 D N -0.352 120.266 120.400 0.363 0.000 2.190 10 D HA -0.297 4.455 4.640 0.187 0.000 0.200 10 D C 1.970 178.398 176.300 0.215 0.000 0.992 10 D CA 1.156 55.300 54.000 0.240 0.000 0.854 10 D CB -0.408 40.489 40.800 0.161 0.000 0.936 10 D HN 0.455 nan 8.370 nan 0.000 0.462 11 Y N -0.460 119.906 120.300 0.111 0.000 2.403 11 Y HA -0.172 4.489 4.550 0.186 0.000 0.291 11 Y C 0.929 176.711 175.900 -0.196 0.000 1.143 11 Y CA 1.284 59.340 58.100 -0.074 0.000 1.257 11 Y CB -0.308 38.056 38.460 -0.160 0.000 0.984 11 Y HN 0.004 nan 8.280 nan 0.000 0.550 12 Y N -0.609 119.748 120.300 0.096 0.000 2.470 12 Y HA 0.275 4.938 4.550 0.189 0.000 0.284 12 Y C -0.095 175.778 175.900 -0.045 0.000 1.188 12 Y CA -0.385 57.704 58.100 -0.018 0.000 1.269 12 Y CB 0.165 38.681 38.460 0.095 0.000 1.094 12 Y HN -0.228 nan 8.280 nan 0.000 0.518 13 V N 0.854 120.810 119.914 0.071 0.000 2.459 13 V HA 0.364 4.596 4.120 0.187 0.000 0.295 13 V C -0.815 175.294 176.094 0.025 0.000 1.029 13 V CA -0.682 61.680 62.300 0.103 0.000 0.874 13 V CB 1.861 33.757 31.823 0.122 0.000 0.985 13 V HN 0.055 nan 8.190 nan 0.000 0.438 14 D N 3.736 124.194 120.400 0.097 0.000 2.362 14 D HA 0.287 5.039 4.640 0.187 0.000 0.232 14 D C 0.548 176.969 176.300 0.202 0.000 1.329 14 D CA -0.023 54.026 54.000 0.082 0.000 0.944 14 D CB 1.468 42.269 40.800 0.003 0.000 1.471 14 D HN 0.490 nan 8.370 nan 0.000 0.533 15 K N 1.005 121.509 120.400 0.173 0.000 2.504 15 K HA 0.190 4.622 4.320 0.187 0.000 0.195 15 K C 1.616 178.325 176.600 0.183 0.000 1.036 15 K CA 1.153 57.570 56.287 0.216 0.000 0.984 15 K CB -0.281 32.292 32.500 0.122 0.000 0.788 15 K HN 0.434 nan 8.250 nan 0.000 0.488 16 G N -0.947 107.938 108.800 0.142 0.000 2.492 16 G HA2 0.077 4.149 3.960 0.187 0.000 0.214 16 G HA3 0.077 4.149 3.960 0.187 0.000 0.214 16 G C 0.642 175.605 174.900 0.106 0.000 1.147 16 G CA 0.035 45.195 45.100 0.100 0.000 0.809 16 G HN 0.607 nan 8.290 nan 0.000 0.533 17 Y N 2.116 122.430 120.300 0.024 0.000 2.717 17 Y HA 0.252 4.914 4.550 0.187 0.000 0.330 17 Y C 0.030 175.882 175.900 -0.081 0.000 1.217 17 Y CA -0.046 58.032 58.100 -0.036 0.000 1.506 17 Y CB 0.387 38.812 38.460 -0.059 0.000 1.268 17 Y HN 0.127 nan 8.280 nan 0.000 0.561 18 E N 8.397 128.099 120.200 -0.831 0.000 2.165 18 E HA 0.290 4.752 4.350 0.187 0.000 0.266 18 E C -2.430 173.555 176.600 -1.025 0.000 0.889 18 E CA -2.341 53.638 56.400 -0.702 0.000 0.756 18 E CB 1.069 30.553 29.700 -0.358 0.000 1.131 18 E HN 0.480 nan 8.360 nan 0.000 0.411 19 P HA -0.036 nan 4.420 nan 0.000 0.271 19 P C -0.515 176.630 177.300 -0.257 0.000 1.218 19 P CA -0.270 62.545 63.100 -0.475 0.000 0.780 19 P CB 1.122 32.555 31.700 -0.445 0.000 0.901 20 S N 1.663 117.314 115.700 -0.082 0.000 2.430 20 S HA 0.120 4.702 4.470 0.187 0.000 0.289 20 S C 1.090 175.748 174.600 0.096 0.000 1.143 20 S CA -0.675 57.527 58.200 0.003 0.000 1.067 20 S CB -0.083 63.154 63.200 0.062 0.000 0.964 20 S HN 0.242 nan 8.310 nan 0.000 0.485 21 K N 3.287 123.731 120.400 0.073 0.000 2.519 21 K HA 0.005 4.438 4.320 0.187 0.000 0.196 21 K C 0.941 177.716 176.600 0.292 0.000 1.041 21 K CA 0.650 57.030 56.287 0.154 0.000 0.954 21 K CB 0.069 32.618 32.500 0.081 0.000 0.774 21 K HN 0.451 nan 8.250 nan 0.000 0.480 22 K N -0.077 120.460 120.400 0.228 0.000 2.435 22 K HA 0.131 4.563 4.320 0.187 0.000 0.199 22 K C 1.447 178.229 176.600 0.303 0.000 1.153 22 K CA 0.341 56.761 56.287 0.223 0.000 0.974 22 K CB 0.751 33.347 32.500 0.160 0.000 0.997 22 K HN 0.088 nan 8.250 nan 0.000 0.547 23 R N 0.255 120.959 120.500 0.339 0.000 2.419 23 R HA 0.183 4.635 4.340 0.187 0.000 0.235 23 R C -0.326 176.209 176.300 0.392 0.000 0.899 23 R CA -0.087 56.293 56.100 0.466 0.000 1.048 23 R CB 0.884 31.328 30.300 0.239 0.000 1.182 23 R HN -0.036 nan 8.270 nan 0.000 0.544 24 D N 0.968 121.569 120.400 0.336 0.000 2.168 24 D HA 0.263 5.015 4.640 0.187 0.000 0.246 24 D C -0.571 175.974 176.300 0.408 0.000 1.050 24 D CA -0.446 53.745 54.000 0.318 0.000 0.857 24 D CB 2.010 42.959 40.800 0.248 0.000 1.169 24 D HN -0.164 nan 8.370 nan 0.000 0.453 25 I N 2.370 123.184 120.570 0.408 0.000 2.365 25 I HA 0.219 4.501 4.170 0.187 0.000 0.291 25 I C 0.257 176.691 176.117 0.529 0.000 1.004 25 I CA -0.165 61.386 61.300 0.419 0.000 1.311 25 I CB 0.795 38.964 38.000 0.281 0.000 1.401 25 I HN 0.148 nan 8.210 nan 0.000 0.491 26 I N 6.141 127.033 120.570 0.537 0.000 2.355 26 I HA 0.553 4.836 4.170 0.187 0.000 0.288 26 I C 0.001 176.338 176.117 0.367 0.000 0.999 26 I CA -0.628 60.956 61.300 0.474 0.000 1.163 26 I CB 1.432 39.670 38.000 0.397 0.000 1.316 26 I HN 0.608 nan 8.210 nan 0.000 0.454 27 A N 6.690 129.729 122.820 0.365 0.000 2.290 27 A HA 0.699 5.131 4.320 0.187 0.000 0.310 27 A C -0.463 177.107 177.584 -0.025 0.000 1.202 27 A CA -0.447 51.652 52.037 0.103 0.000 0.837 27 A CB 0.965 20.077 19.000 0.186 0.000 1.139 27 A HN 0.469 nan 8.150 nan 0.000 0.509 28 V N 3.339 123.128 119.914 -0.208 0.000 2.328 28 V HA 0.413 4.645 4.120 0.187 0.000 0.278 28 V C -0.959 174.960 176.094 -0.292 0.000 1.021 28 V CA -0.055 62.158 62.300 -0.145 0.000 0.838 28 V CB 0.062 31.855 31.823 -0.049 0.000 0.999 28 V HN 0.687 nan 8.190 nan 0.000 0.447 29 F N 3.290 123.265 119.950 0.041 0.000 2.469 29 F HA 0.594 5.231 4.527 0.182 0.000 0.332 29 F C 0.491 176.346 175.800 0.092 0.000 1.103 29 F CA -0.792 57.245 58.000 0.061 0.000 0.979 29 F CB 1.763 40.772 39.000 0.016 0.000 1.137 29 F HN 0.315 nan 8.300 nan 0.000 0.463 30 R N 2.787 123.490 120.500 0.338 0.000 2.205 30 R HA 0.590 5.042 4.340 0.187 0.000 0.342 30 R C -1.730 174.767 176.300 0.328 0.000 1.058 30 R CA -0.254 56.034 56.100 0.314 0.000 0.904 30 R CB 0.442 30.922 30.300 0.300 0.000 1.089 30 R HN 0.544 nan 8.270 nan 0.000 0.471 31 V N 4.239 124.336 119.914 0.304 0.000 2.398 31 V HA 0.291 4.524 4.120 0.187 0.000 0.286 31 V C -0.100 176.174 176.094 0.300 0.000 1.026 31 V CA -0.539 61.914 62.300 0.256 0.000 0.868 31 V CB 1.843 33.767 31.823 0.169 0.000 0.982 31 V HN 0.757 nan 8.190 nan 0.000 0.443 32 T N 7.484 122.189 114.554 0.251 0.000 2.947 32 T HA 0.358 4.821 4.350 0.187 0.000 0.337 32 T C -2.620 172.175 174.700 0.159 0.000 1.139 32 T CA -1.219 61.015 62.100 0.222 0.000 0.992 32 T CB 1.248 70.223 68.868 0.179 0.000 1.043 32 T HN 0.406 nan 8.240 nan 0.000 0.498 33 P HA 0.281 nan 4.420 nan 0.000 0.269 33 P C -0.325 177.046 177.300 0.117 0.000 1.209 33 P CA -0.335 62.838 63.100 0.122 0.000 0.776 33 P CB 0.449 32.244 31.700 0.159 0.000 0.876 34 A N 2.023 124.892 122.820 0.082 0.000 2.366 34 A HA 0.209 4.641 4.320 0.187 0.000 0.249 34 A C 0.445 178.164 177.584 0.224 0.000 1.084 34 A CA -0.145 51.960 52.037 0.113 0.000 0.794 34 A CB -0.301 18.727 19.000 0.048 0.000 1.034 34 A HN 0.509 nan 8.150 nan 0.000 0.491 35 E N 0.150 120.453 120.200 0.172 0.000 2.465 35 E HA 0.342 4.804 4.350 0.187 0.000 0.260 35 E C 1.081 177.787 176.600 0.178 0.000 0.980 35 E CA 1.585 58.073 56.400 0.146 0.000 0.927 35 E CB -0.139 29.615 29.700 0.090 0.000 0.934 35 E HN 1.758 nan 8.360 nan 0.000 0.459 36 G N 3.150 111.994 108.800 0.073 0.000 2.132 36 G HA2 -0.258 3.814 3.960 0.187 0.000 0.234 36 G HA3 -0.258 3.814 3.960 0.187 0.000 0.234 36 G C -0.599 174.090 174.900 -0.350 0.000 0.989 36 G CA 0.234 45.263 45.100 -0.118 0.000 0.676 36 G HN 0.426 nan 8.290 nan 0.000 0.522 37 Y N 0.413 120.734 120.300 0.034 0.000 2.457 37 Y HA 0.591 5.254 4.550 0.189 0.000 0.343 37 Y C 0.845 176.755 175.900 0.018 0.000 0.994 37 Y CA -0.244 57.873 58.100 0.029 0.000 1.031 37 Y CB 1.835 40.314 38.460 0.031 0.000 1.246 37 Y HN 0.339 nan 8.280 nan 0.000 0.449 38 T N -1.100 113.528 114.554 0.123 0.000 2.816 38 T HA 0.165 4.627 4.350 0.187 0.000 0.282 38 T C 0.919 175.607 174.700 -0.020 0.000 0.993 38 T CA -0.467 61.646 62.100 0.022 0.000 0.994 38 T CB 0.902 69.743 68.868 -0.044 0.000 1.025 38 T HN 0.606 nan 8.240 nan 0.000 0.529 39 I N 0.527 120.977 120.570 -0.201 0.000 2.614 39 I HA 0.024 4.306 4.170 0.187 0.000 0.258 39 I C 2.024 178.086 176.117 -0.092 0.000 1.189 39 I CA 1.294 62.422 61.300 -0.287 0.000 1.462 39 I CB -0.868 36.533 38.000 -0.999 0.000 1.092 39 I HN 0.761 nan 8.210 nan 0.000 0.442 40 E N 0.399 120.497 120.200 -0.170 0.000 2.046 40 E HA -0.213 4.249 4.350 0.187 0.000 0.190 40 E C 2.158 178.787 176.600 0.048 0.000 0.982 40 E CA 1.570 57.918 56.400 -0.087 0.000 0.800 40 E CB -0.394 29.184 29.700 -0.204 0.000 0.756 40 E HN 0.701 nan 8.360 nan 0.000 0.449 41 Q N 0.074 119.911 119.800 0.061 0.000 2.224 41 Q HA 0.024 4.476 4.340 0.187 0.000 0.203 41 Q C 2.016 178.056 176.000 0.066 0.000 0.970 41 Q CA 1.316 57.201 55.803 0.138 0.000 0.865 41 Q CB -0.098 28.776 28.738 0.227 0.000 0.922 41 Q HN 0.202 nan 8.270 nan 0.000 0.445 42 A N 1.856 124.691 122.820 0.025 0.000 1.855 42 A HA 0.183 4.615 4.320 0.187 0.000 0.213 42 A C 2.448 179.961 177.584 -0.119 0.000 1.195 42 A CA 1.223 53.215 52.037 -0.074 0.000 0.610 42 A CB -0.856 18.128 19.000 -0.028 0.000 0.837 42 A HN 0.457 nan 8.150 nan 0.000 0.444 43 A N -0.347 122.454 122.820 -0.031 0.000 1.972 43 A HA 0.105 4.537 4.320 0.187 0.000 0.219 43 A C 2.320 179.861 177.584 -0.072 0.000 1.169 43 A CA 1.934 53.937 52.037 -0.057 0.000 0.635 43 A CB -1.275 17.748 19.000 0.039 0.000 0.810 43 A HN 0.708 nan 8.150 nan 0.000 0.446 44 G N -0.562 108.237 108.800 -0.001 0.000 2.402 44 G HA2 0.035 4.107 3.960 0.187 0.000 0.216 44 G HA3 0.035 4.107 3.960 0.187 0.000 0.216 44 G C 1.710 176.493 174.900 -0.195 0.000 1.162 44 G CA 1.243 46.374 45.100 0.052 0.000 0.777 44 G HN 0.783 nan 8.290 nan 0.000 0.539 45 A N 0.040 122.536 122.820 -0.540 0.000 1.972 45 A HA 0.133 4.565 4.320 0.187 0.000 0.219 45 A C 2.558 179.767 177.584 -0.626 0.000 1.169 45 A CA 1.686 53.014 52.037 -1.182 0.000 0.635 45 A CB -0.397 17.934 19.000 -1.114 0.000 0.810 45 A HN 0.248 nan 8.150 nan 0.000 0.446 46 V N -0.395 119.262 119.914 -0.429 0.000 2.323 46 V HA -0.173 4.059 4.120 0.187 0.000 0.244 46 V C 3.028 178.936 176.094 -0.311 0.000 1.041 46 V CA 1.794 63.853 62.300 -0.401 0.000 1.025 46 V CB -1.116 30.421 31.823 -0.477 0.000 0.656 46 V HN 0.586 nan 8.190 nan 0.000 0.451 47 A N -0.018 122.656 122.820 -0.244 0.000 1.898 47 A HA -0.055 4.377 4.320 0.187 0.000 0.216 47 A C 2.402 179.781 177.584 -0.341 0.000 1.181 47 A CA 1.970 53.903 52.037 -0.172 0.000 0.620 47 A CB -0.719 18.236 19.000 -0.074 0.000 0.819 47 A HN 0.539 nan 8.150 nan 0.000 0.442 48 A N -0.295 122.148 122.820 -0.628 0.000 1.858 48 A HA -0.127 4.305 4.320 0.187 0.000 0.216 48 A C 1.845 179.218 177.584 -0.351 0.000 1.190 48 A CA 1.567 52.995 52.037 -1.015 0.000 0.617 48 A CB -0.427 18.233 19.000 -0.566 0.000 0.827 48 A HN 0.423 nan 8.150 nan 0.000 0.443 49 E N 0.457 120.537 120.200 -0.199 0.000 2.478 49 E HA -0.066 4.396 4.350 0.187 0.000 0.198 49 E C 1.632 178.201 176.600 -0.052 0.000 1.046 49 E CA 1.055 57.411 56.400 -0.073 0.000 0.870 49 E CB -0.185 29.461 29.700 -0.090 0.000 0.818 49 E HN 0.720 nan 8.360 nan 0.000 0.527 50 S N -1.046 114.626 115.700 -0.047 0.000 2.554 50 S HA 0.155 4.737 4.470 0.187 0.000 0.226 50 S C 1.266 175.979 174.600 0.188 0.000 0.980 50 S CA 0.320 58.559 58.200 0.064 0.000 0.939 50 S CB 0.305 63.572 63.200 0.111 0.000 0.832 50 S HN 0.150 nan 8.310 nan 0.000 0.486 51 S N 1.371 117.134 115.700 0.105 0.000 4.848 51 S HA 0.171 4.753 4.470 0.187 0.000 0.151 51 S C 1.258 175.884 174.600 0.043 0.000 1.055 51 S CA 0.559 58.822 58.200 0.105 0.000 1.208 51 S CB -0.231 63.060 63.200 0.151 0.000 2.035 51 S HN 0.517 nan 8.310 nan 0.000 0.792 52 T N -0.192 114.403 114.554 0.069 0.000 3.003 52 T HA 0.480 4.942 4.350 0.187 0.000 0.261 52 T C 1.070 175.942 174.700 0.286 0.000 1.003 52 T CA 0.449 62.640 62.100 0.151 0.000 0.917 52 T CB -0.184 68.716 68.868 0.052 0.000 1.084 52 T HN 0.785 nan 8.240 nan 0.000 0.522 53 G N 0.756 109.627 108.800 0.118 0.000 2.716 53 G HA2 0.447 4.519 3.960 0.187 0.000 0.251 53 G HA3 0.447 4.519 3.960 0.187 0.000 0.251 53 G C -0.500 174.508 174.900 0.179 0.000 1.224 53 G CA 0.316 45.488 45.100 0.119 0.000 0.891 53 G HN 0.518 nan 8.290 nan 0.000 0.561 54 T N -1.281 113.383 114.554 0.183 0.000 2.802 54 T HA 0.349 4.811 4.350 0.187 0.000 0.311 54 T C 0.443 175.147 174.700 0.007 0.000 1.405 54 T CA -0.209 61.960 62.100 0.116 0.000 1.016 54 T CB 0.832 69.702 68.868 0.003 0.000 1.352 54 T HN 0.799 nan 8.240 nan 0.000 0.498 55 W N 2.200 123.497 121.300 -0.004 0.000 2.658 55 W HA 0.251 5.022 4.660 0.185 0.000 0.263 55 W C 0.452 176.885 176.519 -0.142 0.000 1.274 55 W CA 0.722 58.012 57.345 -0.091 0.000 1.343 55 W CB -0.906 28.592 29.460 0.064 0.000 1.106 55 W HN 0.650 nan 8.180 nan 0.000 0.615 56 T N 1.593 115.592 114.554 -0.924 0.000 2.819 56 T HA 0.363 4.826 4.350 0.187 0.000 0.271 56 T C 0.017 174.449 174.700 -0.447 0.000 0.986 56 T CA 0.248 61.816 62.100 -0.886 0.000 0.989 56 T CB 1.150 69.165 68.868 -1.421 0.000 1.396 56 T HN -0.042 nan 8.240 nan 0.000 0.597 57 T N 0.660 115.013 114.554 -0.335 0.000 2.780 57 T HA 0.657 5.119 4.350 0.187 0.000 0.294 57 T C 0.523 175.139 174.700 -0.140 0.000 0.949 57 T CA -0.612 61.374 62.100 -0.190 0.000 1.074 57 T CB 0.031 68.822 68.868 -0.128 0.000 0.910 57 T HN 0.813 nan 8.240 nan 0.000 0.501 58 L N 3.106 124.257 121.223 -0.119 0.000 2.452 58 L HA 0.657 5.109 4.340 0.187 0.000 0.267 58 L C -0.065 176.829 176.870 0.040 0.000 1.188 58 L CA -1.061 53.748 54.840 -0.051 0.000 0.821 58 L CB -0.670 41.287 42.059 -0.170 0.000 1.102 58 L HN 0.996 nan 8.230 nan 0.000 0.470 59 Y N 4.080 124.414 120.300 0.057 0.000 2.352 59 Y HA 0.659 5.321 4.550 0.186 0.000 0.339 59 Y C -2.039 173.913 175.900 0.086 0.000 0.992 59 Y CA -2.884 55.260 58.100 0.072 0.000 1.100 59 Y CB 2.060 40.594 38.460 0.123 0.000 1.192 59 Y HN 0.593 nan 8.280 nan 0.000 0.458 60 P HA -0.011 nan 4.420 nan 0.000 0.267 60 P C -0.281 176.690 177.300 -0.549 0.000 1.328 60 P CA 0.505 63.128 63.100 -0.796 0.000 0.990 60 P CB -0.337 30.942 31.700 -0.702 0.000 1.168 61 W N 3.960 125.028 121.300 -0.387 0.000 1.807 61 W HA 0.164 4.935 4.660 0.185 0.000 0.251 61 W C -1.174 175.347 176.519 0.003 0.000 0.848 61 W CA -0.604 56.692 57.345 -0.081 0.000 1.157 61 W CB -0.677 28.883 29.460 0.166 0.000 0.992 61 W HN 0.170 nan 8.180 nan 0.000 0.506 62 Y N 0.066 119.975 120.300 -0.651 0.000 2.605 62 Y HA 0.667 5.330 4.550 0.189 0.000 0.343 62 Y C -0.102 175.580 175.900 -0.363 0.000 1.036 62 Y CA -2.060 55.664 58.100 -0.628 0.000 1.065 62 Y CB 0.469 38.313 38.460 -1.027 0.000 1.288 62 Y HN -0.054 nan 8.280 nan 0.000 0.481 63 E N 1.842 121.976 120.200 -0.109 0.000 2.299 63 E HA -0.010 4.452 4.350 0.187 0.000 0.272 63 E C 0.413 177.011 176.600 -0.004 0.000 1.043 63 E CA -0.213 56.130 56.400 -0.094 0.000 0.895 63 E CB 0.840 30.529 29.700 -0.019 0.000 1.011 63 E HN 0.754 nan 8.360 nan 0.000 0.432 64 Q N 3.206 122.927 119.800 -0.132 0.000 2.096 64 Q HA -0.207 4.245 4.340 0.187 0.000 0.204 64 Q C 1.372 177.483 176.000 0.186 0.000 0.982 64 Q CA 1.707 57.510 55.803 -0.001 0.000 0.850 64 Q CB 0.020 28.687 28.738 -0.119 0.000 0.901 64 Q HN 0.636 nan 8.270 nan 0.000 0.422 65 E N 0.191 120.442 120.200 0.085 0.000 2.085 65 E HA -0.160 4.302 4.350 0.187 0.000 0.194 65 E C 1.992 178.648 176.600 0.093 0.000 0.994 65 E CA 1.027 57.474 56.400 0.079 0.000 0.801 65 E CB -0.146 29.572 29.700 0.029 0.000 0.743 65 E HN 0.183 nan 8.360 nan 0.000 0.453 66 R N -0.487 120.075 120.500 0.102 0.000 2.062 66 R HA -0.165 4.287 4.340 0.187 0.000 0.231 66 R C 2.156 178.515 176.300 0.098 0.000 1.136 66 R CA 1.617 57.767 56.100 0.084 0.000 0.948 66 R CB -0.531 29.812 30.300 0.071 0.000 0.845 66 R HN 0.341 nan 8.270 nan 0.000 0.430 67 W N 1.172 122.462 121.300 -0.017 0.000 2.302 67 W HA -0.278 4.494 4.660 0.186 0.000 0.320 67 W C 1.938 178.431 176.519 -0.042 0.000 1.241 67 W CA 2.555 59.862 57.345 -0.063 0.000 1.264 67 W CB -0.515 28.928 29.460 -0.028 0.000 1.154 67 W HN 0.220 nan 8.180 nan 0.000 0.483 68 A N -0.503 122.286 122.820 -0.052 0.000 2.067 68 A HA -0.184 4.248 4.320 0.187 0.000 0.219 68 A C 1.612 179.048 177.584 -0.247 0.000 1.158 68 A CA 2.033 53.865 52.037 -0.341 0.000 0.661 68 A CB -1.050 17.992 19.000 0.070 0.000 0.801 68 A HN 0.485 nan 8.150 nan 0.000 0.452 69 D N -0.617 119.704 120.400 -0.132 0.000 2.234 69 D HA 0.002 4.754 4.640 0.187 0.000 0.205 69 D C 1.423 177.625 176.300 -0.164 0.000 0.962 69 D CA 0.736 54.684 54.000 -0.087 0.000 0.855 69 D CB -0.067 40.743 40.800 0.017 0.000 0.951 69 D HN 0.414 nan 8.370 nan 0.000 0.500 70 L N -0.183 120.892 121.223 -0.247 0.000 2.640 70 L HA 0.279 4.731 4.340 0.187 0.000 0.230 70 L C 0.521 177.193 176.870 -0.330 0.000 1.123 70 L CA -0.252 54.392 54.840 -0.327 0.000 0.900 70 L CB 0.377 42.266 42.059 -0.284 0.000 1.146 70 L HN -0.151 nan 8.230 nan 0.000 0.484 71 S N 0.831 116.312 115.700 -0.365 0.000 2.580 71 S HA 0.535 5.117 4.470 0.187 0.000 0.274 71 S C 0.478 174.949 174.600 -0.215 0.000 1.329 71 S CA -0.582 57.456 58.200 -0.270 0.000 1.036 71 S CB 1.481 64.439 63.200 -0.403 0.000 0.919 71 S HN 0.276 nan 8.310 nan 0.000 0.515 72 A N 2.880 125.639 122.820 -0.103 0.000 2.287 72 A HA 0.661 5.093 4.320 0.187 0.000 0.273 72 A C -0.255 177.187 177.584 -0.236 0.000 1.091 72 A CA -0.457 51.382 52.037 -0.329 0.000 0.817 72 A CB 0.376 18.998 19.000 -0.630 0.000 1.069 72 A HN 0.564 nan 8.150 nan 0.000 0.492 73 K N 0.517 120.720 120.400 -0.330 0.000 2.541 73 K HA 0.530 4.962 4.320 0.187 0.000 0.250 73 K C -0.849 175.743 176.600 -0.013 0.000 0.950 73 K CA -0.299 55.864 56.287 -0.207 0.000 0.805 73 K CB 1.715 33.953 32.500 -0.436 0.000 1.166 73 K HN 0.782 nan 8.250 nan 0.000 0.430 74 A N 3.621 126.458 122.820 0.028 0.000 2.410 74 A HA 0.287 4.719 4.320 0.187 0.000 0.292 74 A C 0.278 177.950 177.584 0.148 0.000 1.232 74 A CA -0.067 51.973 52.037 0.006 0.000 0.893 74 A CB -0.525 18.468 19.000 -0.012 0.000 1.131 74 A HN 0.790 nan 8.150 nan 0.000 0.530 75 Y N 0.109 120.434 120.300 0.042 0.000 2.430 75 Y HA 0.413 5.075 4.550 0.185 0.000 0.254 75 Y C 0.059 176.065 175.900 0.178 0.000 1.088 75 Y CA -0.361 57.835 58.100 0.159 0.000 1.267 75 Y CB 0.620 39.206 38.460 0.209 0.000 1.204 75 Y HN 0.442 nan 8.280 nan 0.000 0.515 76 D N 0.677 120.777 120.400 -0.500 0.000 2.863 76 D HA 0.287 5.039 4.640 0.187 0.000 0.245 76 D C -1.884 174.245 176.300 -0.285 0.000 1.211 76 D CA -0.438 53.410 54.000 -0.254 0.000 0.888 76 D CB 1.621 42.175 40.800 -0.410 0.000 1.483 76 D HN 0.076 nan 8.370 nan 0.000 0.533 77 F N 2.041 122.001 119.950 0.016 0.000 2.507 77 F HA 0.313 4.954 4.527 0.189 0.000 0.325 77 F C -0.054 175.943 175.800 0.328 0.000 1.116 77 F CA -0.929 57.159 58.000 0.146 0.000 0.930 77 F CB 1.869 40.889 39.000 0.033 0.000 1.146 77 F HN 0.353 nan 8.300 nan 0.000 0.447 78 H N 1.921 121.252 119.070 0.435 0.000 2.906 78 H HA 0.215 4.883 4.556 0.187 0.000 0.324 78 H C -1.245 174.154 175.328 0.119 0.000 0.973 78 H CA -0.805 55.392 56.048 0.249 0.000 1.321 78 H CB 0.962 30.739 29.762 0.025 0.000 1.535 78 H HN 0.499 nan 8.280 nan 0.000 0.518 79 D N 5.180 125.152 120.400 -0.713 0.000 2.371 79 D HA -0.021 4.731 4.640 0.187 0.000 0.256 79 D C 0.824 176.529 176.300 -0.991 0.000 1.193 79 D CA -0.136 52.953 54.000 -1.519 0.000 0.881 79 D CB 0.871 40.572 40.800 -1.832 0.000 1.143 79 D HN 0.599 nan 8.370 nan 0.000 0.473 80 M N 2.413 121.617 119.600 -0.661 0.000 2.558 80 M HA 0.115 4.707 4.480 0.187 0.000 0.255 80 M C 1.431 177.577 176.300 -0.257 0.000 1.113 80 M CA 0.578 55.693 55.300 -0.310 0.000 1.097 80 M CB -0.774 31.780 32.600 -0.077 0.000 1.426 80 M HN 0.720 nan 8.290 nan 0.000 0.488 81 G N 2.497 111.077 108.800 -0.366 0.000 2.160 81 G HA2 -0.230 3.842 3.960 0.187 0.000 0.244 81 G HA3 -0.230 3.842 3.960 0.187 0.000 0.244 81 G C -0.050 174.781 174.900 -0.116 0.000 1.022 81 G CA 0.660 45.620 45.100 -0.232 0.000 0.741 81 G HN 0.610 nan 8.290 nan 0.000 0.508 82 D N -2.446 117.899 120.400 -0.093 0.000 2.538 82 D HA 0.414 5.166 4.640 0.187 0.000 0.241 82 D C 1.538 177.833 176.300 -0.009 0.000 1.297 82 D CA 0.791 54.784 54.000 -0.011 0.000 0.804 82 D CB -0.327 40.519 40.800 0.077 0.000 1.122 82 D HN 1.479 nan 8.370 nan 0.000 0.519 83 G N 0.246 109.030 108.800 -0.026 0.000 2.179 83 G HA2 -0.160 3.912 3.960 0.187 0.000 0.220 83 G HA3 -0.160 3.912 3.960 0.187 0.000 0.220 83 G C 0.208 175.187 174.900 0.132 0.000 0.990 83 G CA 0.180 45.312 45.100 0.052 0.000 0.646 83 G HN 1.018 nan 8.290 nan 0.000 0.517 84 S N -0.840 114.916 115.700 0.092 0.000 2.536 84 S HA 0.818 5.400 4.470 0.187 0.000 0.298 84 S C -0.858 173.800 174.600 0.097 0.000 1.083 84 S CA -0.763 57.573 58.200 0.226 0.000 0.995 84 S CB 2.018 65.419 63.200 0.335 0.000 1.058 84 S HN 0.554 nan 8.310 nan 0.000 0.488 85 W N 1.145 122.529 121.300 0.140 0.000 2.761 85 W HA 0.593 5.364 4.660 0.185 0.000 0.340 85 W C -0.519 176.067 176.519 0.111 0.000 1.072 85 W CA -1.120 56.293 57.345 0.115 0.000 1.215 85 W CB 1.116 30.662 29.460 0.143 0.000 1.420 85 W HN 0.467 nan 8.180 nan 0.000 0.519 86 I N 3.720 124.471 120.570 0.302 0.000 2.325 86 I HA 0.246 4.528 4.170 0.187 0.000 0.291 86 I C -0.329 175.846 176.117 0.096 0.000 1.019 86 I CA -0.804 60.599 61.300 0.172 0.000 1.302 86 I CB 0.232 38.258 38.000 0.043 0.000 1.401 86 I HN 0.051 nan 8.210 nan 0.000 0.485 87 V N 7.798 127.717 119.914 0.009 0.000 2.444 87 V HA 0.427 4.659 4.120 0.187 0.000 0.294 87 V C 0.245 176.229 176.094 -0.183 0.000 1.022 87 V CA -0.898 61.258 62.300 -0.240 0.000 0.850 87 V CB 1.913 33.525 31.823 -0.352 0.000 0.992 87 V HN 0.635 nan 8.190 nan 0.000 0.426 88 R N 4.948 125.222 120.500 -0.377 0.000 2.297 88 R HA 0.730 5.182 4.340 0.187 0.000 0.308 88 R C -0.949 175.137 176.300 -0.356 0.000 1.029 88 R CA -0.359 55.536 56.100 -0.343 0.000 0.929 88 R CB 1.419 31.400 30.300 -0.531 0.000 1.046 88 R HN 0.589 nan 8.270 nan 0.000 0.461 89 I N 1.421 122.039 120.570 0.080 0.000 2.545 89 I HA 0.455 4.737 4.170 0.187 0.000 0.292 89 I C -0.402 175.885 176.117 0.283 0.000 1.040 89 I CA -1.011 60.385 61.300 0.159 0.000 1.068 89 I CB 2.237 40.306 38.000 0.116 0.000 1.251 89 I HN 0.613 nan 8.210 nan 0.000 0.424 90 A N 5.854 128.755 122.820 0.135 0.000 2.318 90 A HA 0.799 5.231 4.320 0.187 0.000 0.324 90 A C -1.590 175.861 177.584 -0.221 0.000 1.170 90 A CA -0.289 51.809 52.037 0.102 0.000 0.810 90 A CB 0.577 19.646 19.000 0.115 0.000 1.198 90 A HN 0.615 nan 8.150 nan 0.000 0.484 91 Y N 2.533 122.935 120.300 0.170 0.000 2.391 91 Y HA 0.472 5.139 4.550 0.195 0.000 0.341 91 Y C -2.245 173.708 175.900 0.088 0.000 0.965 91 Y CA -2.533 55.646 58.100 0.132 0.000 1.067 91 Y CB 2.331 41.000 38.460 0.348 0.000 1.199 91 Y HN 0.498 nan 8.280 nan 0.000 0.450 92 P HA 0.003 nan 4.420 nan 0.000 0.276 92 P C 0.471 177.669 177.300 -0.170 0.000 1.243 92 P CA -0.213 62.781 63.100 -0.176 0.000 0.768 92 P CB 0.498 31.918 31.700 -0.466 0.000 0.856 93 F N 3.568 123.573 119.950 0.092 0.000 2.161 93 F HA -0.212 4.426 4.527 0.185 0.000 0.300 93 F C 1.933 177.785 175.800 0.086 0.000 1.089 93 F CA 1.300 59.385 58.000 0.141 0.000 1.282 93 F CB -2.110 36.941 39.000 0.084 0.000 1.010 93 F HN 0.463 nan 8.300 nan 0.000 0.485 94 H N -0.213 118.705 119.070 -0.253 0.000 2.562 94 H HA 0.447 5.116 4.556 0.188 0.000 0.274 94 H C 1.501 176.757 175.328 -0.120 0.000 1.038 94 H CA 0.587 56.597 56.048 -0.064 0.000 1.161 94 H CB -0.480 29.145 29.762 -0.229 0.000 1.318 94 H HN 0.467 nan 8.280 nan 0.000 0.617 95 A N 0.527 123.063 122.820 -0.473 0.000 2.095 95 A HA 0.226 4.658 4.320 0.187 0.000 0.212 95 A C 0.209 177.418 177.584 -0.626 0.000 1.162 95 A CA -0.127 51.525 52.037 -0.641 0.000 0.753 95 A CB 0.043 18.504 19.000 -0.898 0.000 0.840 95 A HN 0.207 nan 8.150 nan 0.000 0.468 96 F N -0.245 119.686 119.950 -0.032 0.000 2.523 96 F HA 0.463 5.105 4.527 0.192 0.000 0.329 96 F C 0.454 176.253 175.800 -0.001 0.000 1.061 96 F CA -1.228 56.757 58.000 -0.027 0.000 0.967 96 F CB 0.862 39.825 39.000 -0.062 0.000 1.218 96 F HN 0.128 nan 8.300 nan 0.000 0.480 97 E N 1.449 121.754 120.200 0.175 0.000 2.392 97 E HA 0.058 4.520 4.350 0.187 0.000 0.264 97 E C -0.668 175.966 176.600 0.057 0.000 1.024 97 E CA -0.447 56.008 56.400 0.091 0.000 0.903 97 E CB 0.556 30.291 29.700 0.058 0.000 0.963 97 E HN 0.609 nan 8.360 nan 0.000 0.432 98 E N 2.281 122.495 120.200 0.023 0.000 2.392 98 E HA 0.182 4.644 4.350 0.187 0.000 0.264 98 E C 0.157 176.702 176.600 -0.092 0.000 1.024 98 E CA 0.395 56.770 56.400 -0.041 0.000 0.903 98 E CB 0.586 30.259 29.700 -0.046 0.000 0.963 98 E HN 0.724 nan 8.360 nan 0.000 0.432 99 A N 3.461 126.174 122.820 -0.179 0.000 2.640 99 A HA -0.223 4.209 4.320 0.187 0.000 0.300 99 A C 0.067 177.556 177.584 -0.158 0.000 1.499 99 A CA 1.011 52.901 52.037 -0.246 0.000 0.759 99 A CB -1.685 17.187 19.000 -0.212 0.000 1.048 99 A HN 0.529 nan 8.150 nan 0.000 0.450 100 N N -0.395 118.232 118.700 -0.121 0.000 2.750 100 N HA 0.349 5.202 4.740 0.187 0.000 0.253 100 N C 0.405 175.880 175.510 -0.058 0.000 1.408 100 N CA -0.215 52.800 53.050 -0.058 0.000 0.780 100 N CB 0.420 38.896 38.487 -0.019 0.000 1.191 100 N HN 0.347 nan 8.380 nan 0.000 0.511 101 L N 3.878 125.083 121.223 -0.030 0.000 2.012 101 L HA 0.168 4.620 4.340 0.187 0.000 0.210 101 L C -0.969 175.838 176.870 -0.106 0.000 1.073 101 L CA 2.139 56.965 54.840 -0.023 0.000 0.748 101 L CB -0.997 41.130 42.059 0.113 0.000 0.891 101 L HN 0.312 nan 8.230 nan 0.000 0.431 102 P HA -0.146 nan 4.420 nan 0.000 0.215 102 P C 1.642 178.916 177.300 -0.044 0.000 1.157 102 P CA 1.978 65.065 63.100 -0.021 0.000 0.874 102 P CB -0.434 31.307 31.700 0.069 0.000 0.790 103 G N -0.266 108.521 108.800 -0.022 0.000 2.418 103 G HA2 -0.245 3.827 3.960 0.187 0.000 0.217 103 G HA3 -0.245 3.827 3.960 0.187 0.000 0.217 103 G C 1.528 176.411 174.900 -0.029 0.000 1.158 103 G CA 0.451 45.554 45.100 0.004 0.000 0.771 103 G HN 0.277 nan 8.290 nan 0.000 0.545 104 L N 0.031 121.169 121.223 -0.142 0.000 2.017 104 L HA 0.052 4.504 4.340 0.187 0.000 0.208 104 L C 2.791 179.478 176.870 -0.304 0.000 1.073 104 L CA 0.997 55.615 54.840 -0.370 0.000 0.745 104 L CB -0.189 41.574 42.059 -0.495 0.000 0.894 104 L HN 0.193 nan 8.230 nan 0.000 0.432 105 L N -0.009 121.060 121.223 -0.257 0.000 2.127 105 L HA -0.192 4.261 4.340 0.187 0.000 0.211 105 L C 2.780 179.575 176.870 -0.125 0.000 1.089 105 L CA 1.006 55.696 54.840 -0.250 0.000 0.757 105 L CB -0.781 41.037 42.059 -0.401 0.000 0.899 105 L HN 0.360 nan 8.230 nan 0.000 0.434 106 A N -1.276 121.500 122.820 -0.073 0.000 2.067 106 A HA -0.137 4.295 4.320 0.187 0.000 0.219 106 A C 2.475 180.065 177.584 0.010 0.000 1.158 106 A CA 1.864 53.897 52.037 -0.007 0.000 0.661 106 A CB -0.259 18.754 19.000 0.021 0.000 0.801 106 A HN 0.354 nan 8.150 nan 0.000 0.452 107 S N -0.423 115.277 115.700 0.001 0.000 2.355 107 S HA 0.013 4.595 4.470 0.187 0.000 0.216 107 S C 1.530 176.115 174.600 -0.025 0.000 1.037 107 S CA 1.083 59.308 58.200 0.042 0.000 0.955 107 S CB -0.265 63.066 63.200 0.218 0.000 0.877 107 S HN 0.717 nan 8.310 nan 0.000 0.488 108 I N -0.411 120.092 120.570 -0.110 0.000 3.684 108 I HA 0.504 4.786 4.170 0.187 0.000 0.304 108 I C 0.698 176.844 176.117 0.048 0.000 1.278 108 I CA -0.145 61.123 61.300 -0.054 0.000 1.272 108 I CB -0.029 37.844 38.000 -0.212 0.000 1.029 108 I HN 0.138 nan 8.210 nan 0.000 0.458 109 A N -0.125 122.688 122.820 -0.010 0.000 2.758 109 A HA 0.790 5.222 4.320 0.187 0.000 0.223 109 A C 0.710 178.388 177.584 0.156 0.000 0.877 109 A CA 0.012 52.103 52.037 0.090 0.000 1.152 109 A CB -0.747 18.346 19.000 0.154 0.000 1.239 109 A HN 0.389 nan 8.150 nan 0.000 0.470 110 G N 0.142 108.952 108.800 0.017 0.000 3.345 110 G HA2 0.271 4.343 3.960 0.187 0.000 0.202 110 G HA3 0.271 4.343 3.960 0.187 0.000 0.202 110 G C 0.712 175.654 174.900 0.069 0.000 1.740 110 G CA 0.307 45.454 45.100 0.077 0.000 0.806 110 G HN 0.167 nan 8.290 nan 0.000 0.718 111 N N 1.274 119.991 118.700 0.028 0.000 2.258 111 N HA -0.142 4.710 4.740 0.187 0.000 0.187 111 N C 2.363 177.858 175.510 -0.025 0.000 1.012 111 N CA 1.375 54.442 53.050 0.028 0.000 0.870 111 N CB -0.493 38.008 38.487 0.022 0.000 0.977 111 N HN 0.613 nan 8.380 nan 0.000 0.434 112 I N -2.613 117.864 120.570 -0.155 0.000 2.315 112 I HA -0.221 4.061 4.170 0.187 0.000 0.251 112 I C 1.369 177.358 176.117 -0.213 0.000 1.125 112 I CA 1.355 62.490 61.300 -0.274 0.000 1.392 112 I CB -0.730 36.983 38.000 -0.478 0.000 1.065 112 I HN -0.198 nan 8.210 nan 0.000 0.424 113 F N 2.374 122.320 119.950 -0.006 0.000 2.333 113 F HA 0.049 4.683 4.527 0.179 0.000 0.300 113 F C 2.432 178.316 175.800 0.139 0.000 1.083 113 F CA 1.256 59.289 58.000 0.057 0.000 1.395 113 F CB -0.670 38.342 39.000 0.019 0.000 1.056 113 F HN 0.181 nan 8.300 nan 0.000 0.529 114 G N -1.087 107.841 108.800 0.213 0.000 3.277 114 G HA2 0.188 4.260 3.960 0.187 0.000 0.243 114 G HA3 0.188 4.260 3.960 0.187 0.000 0.243 114 G C 0.592 175.525 174.900 0.055 0.000 1.107 114 G CA -0.335 44.849 45.100 0.140 0.000 0.771 114 G HN 0.043 nan 8.290 nan 0.000 0.544 115 M N 0.764 120.373 119.600 0.015 0.000 2.238 115 M HA 0.154 4.746 4.480 0.187 0.000 0.350 115 M C 1.232 177.498 176.300 -0.057 0.000 1.321 115 M CA 0.244 55.515 55.300 -0.048 0.000 1.097 115 M CB 1.253 33.784 32.600 -0.115 0.000 1.713 115 M HN -0.015 nan 8.290 nan 0.000 0.455 116 K N 1.883 122.237 120.400 -0.076 0.000 2.211 116 K HA -0.136 4.296 4.320 0.187 0.000 0.203 116 K C 1.512 178.022 176.600 -0.150 0.000 1.050 116 K CA 1.211 57.450 56.287 -0.080 0.000 0.945 116 K CB -0.069 32.393 32.500 -0.062 0.000 0.732 116 K HN 0.605 nan 8.250 nan 0.000 0.451 117 R N 0.817 121.152 120.500 -0.274 0.000 2.325 117 R HA 0.028 4.480 4.340 0.187 0.000 0.214 117 R C -0.028 176.095 176.300 -0.295 0.000 0.961 117 R CA 0.042 55.828 56.100 -0.524 0.000 1.086 117 R CB -0.161 29.606 30.300 -0.889 0.000 1.037 117 R HN -0.044 nan 8.270 nan 0.000 0.493 118 V N -2.065 117.764 119.914 -0.141 0.000 2.577 118 V HA 0.337 4.569 4.120 0.187 0.000 0.303 118 V C 0.579 176.683 176.094 0.017 0.000 1.042 118 V CA -1.136 61.141 62.300 -0.039 0.000 0.872 118 V CB 2.071 33.883 31.823 -0.019 0.000 0.998 118 V HN 0.151 nan 8.190 nan 0.000 0.423 119 K N 3.581 124.008 120.400 0.046 0.000 2.167 119 K HA 0.346 4.779 4.320 0.187 0.000 0.203 119 K C 0.692 177.332 176.600 0.067 0.000 1.052 119 K CA 1.292 57.602 56.287 0.038 0.000 0.956 119 K CB 0.202 32.722 32.500 0.035 0.000 0.735 119 K HN 1.115 nan 8.250 nan 0.000 0.451 120 G N 0.865 109.766 108.800 0.169 0.000 2.759 120 G HA2 0.485 4.557 3.960 0.187 0.000 0.297 120 G HA3 0.485 4.557 3.960 0.187 0.000 0.297 120 G C -2.391 172.755 174.900 0.409 0.000 1.434 120 G CA -0.675 44.635 45.100 0.349 0.000 0.980 120 G HN 0.075 nan 8.290 nan 0.000 0.531 121 L N 1.374 122.937 121.223 0.566 0.000 2.439 121 L HA 0.786 5.238 4.340 0.187 0.000 0.270 121 L C -0.801 176.318 176.870 0.414 0.000 0.972 121 L CA -0.865 54.198 54.840 0.372 0.000 0.836 121 L CB 1.885 44.067 42.059 0.205 0.000 1.255 121 L HN 0.482 nan 8.230 nan 0.000 0.404 122 R N 4.641 125.397 120.500 0.426 0.000 2.388 122 R HA 0.410 4.862 4.340 0.187 0.000 0.314 122 R C -1.455 175.062 176.300 0.362 0.000 0.959 122 R CA -0.920 55.399 56.100 0.365 0.000 0.851 122 R CB 1.443 31.889 30.300 0.244 0.000 1.168 122 R HN 0.685 nan 8.270 nan 0.000 0.472 123 L N 5.190 126.624 121.223 0.351 0.000 2.515 123 L HA 0.121 4.573 4.340 0.187 0.000 0.281 123 L C 1.120 177.998 176.870 0.013 0.000 1.131 123 L CA 0.734 55.574 54.840 0.001 0.000 0.905 123 L CB 0.540 42.642 42.059 0.072 0.000 1.246 123 L HN 0.547 nan 8.230 nan 0.000 0.463 124 E N 2.176 122.354 120.200 -0.038 0.000 2.190 124 E HA 0.050 4.512 4.350 0.187 0.000 0.191 124 E C -0.113 176.555 176.600 0.112 0.000 0.978 124 E CA 0.506 56.934 56.400 0.047 0.000 0.839 124 E CB 0.341 30.075 29.700 0.056 0.000 0.787 124 E HN 0.700 nan 8.360 nan 0.000 0.473 125 D N -1.113 119.314 120.400 0.045 0.000 2.685 125 D HA 0.295 5.048 4.640 0.187 0.000 0.236 125 D C -1.686 174.636 176.300 0.036 0.000 1.233 125 D CA -0.449 53.647 54.000 0.161 0.000 0.760 125 D CB 1.134 42.068 40.800 0.222 0.000 1.410 125 D HN -0.140 nan 8.370 nan 0.000 0.439 126 L N 3.226 124.469 121.223 0.034 0.000 2.372 126 L HA 0.365 4.818 4.340 0.187 0.000 0.273 126 L C -1.146 175.735 176.870 0.018 0.000 0.989 126 L CA -1.029 53.800 54.840 -0.017 0.000 0.841 126 L CB 1.580 43.530 42.059 -0.181 0.000 1.225 126 L HN 0.442 nan 8.230 nan 0.000 0.414 127 Y N 4.373 124.730 120.300 0.095 0.000 2.336 127 Y HA 0.453 5.116 4.550 0.189 0.000 0.335 127 Y C -1.099 175.019 175.900 0.364 0.000 1.046 127 Y CA -0.236 57.946 58.100 0.138 0.000 1.198 127 Y CB 0.642 39.196 38.460 0.157 0.000 1.182 127 Y HN 0.262 nan 8.280 nan 0.000 0.502 128 F N 8.256 127.744 119.950 -0.770 0.000 2.426 128 F HA 0.435 5.068 4.527 0.177 0.000 0.348 128 F C -2.125 173.149 175.800 -0.877 0.000 1.124 128 F CA -3.505 54.130 58.000 -0.608 0.000 1.008 128 F CB 1.170 39.957 39.000 -0.355 0.000 1.139 128 F HN 0.449 nan 8.300 nan 0.000 0.452 129 P HA 0.026 nan 4.420 nan 0.000 0.272 129 P C 0.759 178.002 177.300 -0.095 0.000 1.230 129 P CA -0.053 62.962 63.100 -0.141 0.000 0.788 129 P CB 1.046 32.795 31.700 0.081 0.000 0.949 130 E N 1.573 121.770 120.200 -0.005 0.000 2.147 130 E HA -0.283 4.179 4.350 0.187 0.000 0.199 130 E C 1.813 178.307 176.600 -0.177 0.000 1.005 130 E CA 1.708 58.063 56.400 -0.074 0.000 0.810 130 E CB -0.108 29.468 29.700 -0.207 0.000 0.736 130 E HN 0.378 nan 8.360 nan 0.000 0.460 131 K N -0.093 120.170 120.400 -0.228 0.000 2.063 131 K HA -0.189 4.243 4.320 0.187 0.000 0.208 131 K C 2.053 178.489 176.600 -0.273 0.000 1.048 131 K CA 1.347 57.441 56.287 -0.321 0.000 0.928 131 K CB -0.052 32.098 32.500 -0.583 0.000 0.713 131 K HN 0.095 nan 8.250 nan 0.000 0.442 132 L N 0.893 121.963 121.223 -0.254 0.000 2.131 132 L HA -0.084 4.368 4.340 0.187 0.000 0.206 132 L C 2.101 179.013 176.870 0.071 0.000 1.087 132 L CA 0.906 55.618 54.840 -0.215 0.000 0.767 132 L CB -0.356 41.409 42.059 -0.489 0.000 0.917 132 L HN 0.232 nan 8.230 nan 0.000 0.441 133 I N -0.144 120.493 120.570 0.112 0.000 2.248 133 I HA -0.305 3.977 4.170 0.187 0.000 0.248 133 I C 2.259 178.506 176.117 0.215 0.000 1.107 133 I CA 1.521 62.960 61.300 0.231 0.000 1.373 133 I CB -0.925 37.164 38.000 0.148 0.000 1.055 133 I HN 0.344 nan 8.210 nan 0.000 0.418 134 R N 0.469 120.992 120.500 0.038 0.000 2.313 134 R HA -0.015 4.437 4.340 0.187 0.000 0.199 134 R C 1.346 177.623 176.300 -0.038 0.000 0.958 134 R CA 0.133 56.227 56.100 -0.011 0.000 1.047 134 R CB -0.033 30.203 30.300 -0.107 0.000 0.955 134 R HN 0.481 nan 8.270 nan 0.000 0.481 135 E N -0.121 120.030 120.200 -0.082 0.000 2.502 135 E HA 0.022 4.484 4.350 0.187 0.000 0.194 135 E C -0.538 175.812 176.600 -0.416 0.000 1.062 135 E CA 0.336 56.576 56.400 -0.266 0.000 0.867 135 E CB 0.259 29.724 29.700 -0.392 0.000 0.888 135 E HN 0.090 nan 8.360 nan 0.000 0.510 136 F N -0.626 119.330 119.950 0.010 0.000 2.598 136 F HA 0.246 4.876 4.527 0.171 0.000 0.327 136 F C 1.168 176.990 175.800 0.037 0.000 1.057 136 F CA -0.934 57.090 58.000 0.041 0.000 0.957 136 F CB 1.460 40.505 39.000 0.076 0.000 1.278 136 F HN -0.255 nan 8.300 nan 0.000 0.484 137 D N 0.148 120.701 120.400 0.257 0.000 2.379 137 D HA 0.252 5.004 4.640 0.187 0.000 0.218 137 D C 1.081 177.464 176.300 0.138 0.000 1.006 137 D CA 1.323 55.411 54.000 0.146 0.000 0.893 137 D CB 0.572 41.431 40.800 0.098 0.000 1.019 137 D HN 0.732 nan 8.370 nan 0.000 0.503 138 G N 1.443 110.340 108.800 0.161 0.000 2.741 138 G HA2 -0.208 3.864 3.960 0.187 0.000 0.222 138 G HA3 -0.208 3.864 3.960 0.187 0.000 0.222 138 G C -2.711 172.234 174.900 0.076 0.000 1.364 138 G CA -0.962 44.198 45.100 0.100 0.000 0.866 138 G HN -0.021 nan 8.290 nan 0.000 0.555 139 P HA 0.438 nan 4.420 nan 0.000 0.268 139 P C 0.749 178.089 177.300 0.067 0.000 1.205 139 P CA 0.880 64.018 63.100 0.063 0.000 0.771 139 P CB 1.043 32.769 31.700 0.043 0.000 0.858 140 A N 2.003 124.887 122.820 0.108 0.000 1.935 140 A HA -0.012 4.420 4.320 0.187 0.000 0.214 140 A C 1.457 178.992 177.584 -0.081 0.000 1.178 140 A CA 1.273 53.324 52.037 0.023 0.000 0.640 140 A CB -1.098 17.935 19.000 0.055 0.000 0.825 140 A HN 0.509 nan 8.150 nan 0.000 0.447 141 F N -0.759 119.186 119.950 -0.008 0.000 2.419 141 F HA 0.394 5.032 4.527 0.185 0.000 0.283 141 F C 1.800 177.601 175.800 0.002 0.000 1.044 141 F CA 0.676 58.676 58.000 -0.001 0.000 1.376 141 F CB -0.464 38.535 39.000 -0.002 0.000 1.131 141 F HN 0.437 nan 8.300 nan 0.000 0.585 142 G N 1.256 110.177 108.800 0.202 0.000 2.806 142 G HA2 -0.300 3.773 3.960 0.187 0.000 0.236 142 G HA3 -0.300 3.773 3.960 0.187 0.000 0.236 142 G C 0.733 175.672 174.900 0.064 0.000 1.387 142 G CA -0.023 45.123 45.100 0.077 0.000 0.884 142 G HN 0.266 nan 8.290 nan 0.000 0.560 143 I N 0.414 120.910 120.570 -0.124 0.000 2.163 143 I HA -0.140 4.142 4.170 0.187 0.000 0.243 143 I C 3.299 179.336 176.117 -0.133 0.000 1.085 143 I CA 2.893 63.961 61.300 -0.387 0.000 1.347 143 I CB -0.824 36.752 38.000 -0.707 0.000 1.044 143 I HN 0.914 nan 8.210 nan 0.000 0.408 144 E N 1.024 121.181 120.200 -0.071 0.000 2.106 144 E HA -0.127 4.335 4.350 0.187 0.000 0.192 144 E C 2.302 178.950 176.600 0.079 0.000 0.984 144 E CA 1.319 57.717 56.400 -0.003 0.000 0.806 144 E CB -1.444 28.246 29.700 -0.017 0.000 0.750 144 E HN 0.641 nan 8.360 nan 0.000 0.458 145 G N 0.075 108.947 108.800 0.121 0.000 2.408 145 G HA2 -0.073 3.999 3.960 0.187 0.000 0.217 145 G HA3 -0.073 3.999 3.960 0.187 0.000 0.217 145 G C 1.910 177.010 174.900 0.333 0.000 1.150 145 G CA 1.183 46.416 45.100 0.222 0.000 0.776 145 G HN 0.448 nan 8.290 nan 0.000 0.542 146 V N 0.412 120.518 119.914 0.319 0.000 2.488 146 V HA -0.059 4.173 4.120 0.187 0.000 0.246 146 V C 2.850 179.122 176.094 0.297 0.000 1.046 146 V CA 1.442 63.936 62.300 0.323 0.000 1.053 146 V CB -0.397 31.677 31.823 0.419 0.000 0.679 146 V HN 0.271 nan 8.190 nan 0.000 0.458 147 R N 0.211 120.889 120.500 0.297 0.000 2.096 147 R HA -0.183 4.269 4.340 0.187 0.000 0.235 147 R C 2.424 178.822 176.300 0.165 0.000 1.127 147 R CA 1.616 57.858 56.100 0.236 0.000 0.968 147 R CB -0.299 30.116 30.300 0.191 0.000 0.861 147 R HN 0.469 nan 8.270 nan 0.000 0.440 148 K N 1.103 121.593 120.400 0.150 0.000 2.025 148 K HA -0.147 4.285 4.320 0.187 0.000 0.207 148 K C 2.201 178.881 176.600 0.133 0.000 1.049 148 K CA 1.423 57.783 56.287 0.121 0.000 0.933 148 K CB -0.077 32.485 32.500 0.105 0.000 0.714 148 K HN 0.088 nan 8.250 nan 0.000 0.438 149 M N 0.577 120.281 119.600 0.173 0.000 2.108 149 M HA -0.157 4.435 4.480 0.187 0.000 0.261 149 M C 1.344 177.727 176.300 0.137 0.000 1.066 149 M CA 1.646 57.045 55.300 0.165 0.000 1.107 149 M CB 0.054 32.764 32.600 0.185 0.000 1.356 149 M HN 0.189 nan 8.290 nan 0.000 0.406 150 L N -0.180 121.131 121.223 0.147 0.000 2.585 150 L HA 0.155 4.607 4.340 0.187 0.000 0.226 150 L C 0.150 177.080 176.870 0.100 0.000 1.113 150 L CA 0.091 55.005 54.840 0.123 0.000 0.876 150 L CB -0.135 42.005 42.059 0.135 0.000 1.072 150 L HN 0.374 nan 8.230 nan 0.000 0.468 151 E N 0.894 121.155 120.200 0.102 0.000 2.389 151 E HA -0.209 4.253 4.350 0.187 0.000 0.243 151 E C -0.332 176.315 176.600 0.079 0.000 1.154 151 E CA 0.268 56.717 56.400 0.082 0.000 0.723 151 E CB -1.466 28.273 29.700 0.065 0.000 1.261 151 E HN 0.451 nan 8.360 nan 0.000 0.390 152 I N 0.725 121.355 120.570 0.099 0.000 2.382 152 I HA 0.157 4.439 4.170 0.187 0.000 0.286 152 I C 1.303 177.483 176.117 0.105 0.000 1.002 152 I CA -0.506 60.852 61.300 0.097 0.000 1.135 152 I CB 1.395 39.460 38.000 0.109 0.000 1.288 152 I HN 0.026 nan 8.210 nan 0.000 0.448 153 K N 3.938 124.386 120.400 0.079 0.000 2.029 153 K HA -0.052 4.381 4.320 0.187 0.000 0.205 153 K C 0.481 177.123 176.600 0.070 0.000 1.042 153 K CA 1.439 57.767 56.287 0.068 0.000 0.949 153 K CB 0.399 32.928 32.500 0.048 0.000 0.740 153 K HN 0.608 nan 8.250 nan 0.000 0.442 154 D N -0.388 120.051 120.400 0.064 0.000 2.753 154 D HA -0.007 4.745 4.640 0.187 0.000 0.291 154 D C 0.341 176.682 176.300 0.069 0.000 1.075 154 D CA 0.053 54.087 54.000 0.057 0.000 0.946 154 D CB -0.111 40.709 40.800 0.034 0.000 1.376 154 D HN 0.236 nan 8.370 nan 0.000 0.482 155 R N 2.601 123.135 120.500 0.058 0.000 2.811 155 R HA 0.229 4.681 4.340 0.187 0.000 0.265 155 R C -2.420 173.932 176.300 0.087 0.000 1.026 155 R CA -0.801 55.330 56.100 0.050 0.000 1.142 155 R CB -0.769 29.546 30.300 0.026 0.000 1.027 155 R HN -0.055 nan 8.270 nan 0.000 0.465 156 P HA 0.068 nan 4.420 nan 0.000 0.275 156 P C -0.179 177.160 177.300 0.065 0.000 1.228 156 P CA -0.334 62.818 63.100 0.087 0.000 0.786 156 P CB 0.514 32.248 31.700 0.057 0.000 0.927 157 I N 2.436 123.013 120.570 0.012 0.000 2.754 157 I HA 0.051 4.334 4.170 0.187 0.000 0.285 157 I C 0.376 176.575 176.117 0.138 0.000 1.166 157 I CA -0.097 61.226 61.300 0.038 0.000 1.417 157 I CB -1.116 36.836 38.000 -0.080 0.000 1.382 157 I HN 0.442 nan 8.210 nan 0.000 0.588 158 Y N 3.830 124.110 120.300 -0.033 0.000 2.361 158 Y HA 0.732 5.395 4.550 0.187 0.000 0.337 158 Y C -0.243 175.321 175.900 -0.561 0.000 0.965 158 Y CA -0.904 57.095 58.100 -0.168 0.000 1.091 158 Y CB 1.592 39.959 38.460 -0.156 0.000 1.182 158 Y HN 0.696 nan 8.280 nan 0.000 0.450 159 G N 3.093 111.064 108.800 -1.382 0.000 2.694 159 G HA2 0.642 4.715 3.960 0.187 0.000 0.290 159 G HA3 0.642 4.715 3.960 0.187 0.000 0.290 159 G C -2.285 171.875 174.900 -1.232 0.000 1.386 159 G CA -1.004 42.559 45.100 -2.562 0.000 0.872 159 G HN 0.598 nan 8.290 nan 0.000 0.475 160 V N 0.138 119.529 119.914 -0.873 0.000 2.577 160 V HA 0.443 4.675 4.120 0.187 0.000 0.303 160 V C -0.397 175.628 176.094 -0.115 0.000 1.042 160 V CA -0.718 61.365 62.300 -0.360 0.000 0.872 160 V CB 1.789 33.416 31.823 -0.325 0.000 0.998 160 V HN 0.578 nan 8.190 nan 0.000 0.423 161 V N 7.126 127.041 119.914 0.003 0.000 2.348 161 V HA 0.309 4.541 4.120 0.187 0.000 0.270 161 V C -2.193 173.936 176.094 0.058 0.000 1.037 161 V CA -1.896 60.454 62.300 0.083 0.000 0.872 161 V CB 1.460 33.358 31.823 0.125 0.000 1.002 161 V HN 0.734 nan 8.190 nan 0.000 0.464 162 P HA 0.106 nan 4.420 nan 0.000 0.264 162 P C -0.579 176.730 177.300 0.015 0.000 1.183 162 P CA 0.219 63.299 63.100 -0.034 0.000 0.763 162 P CB 0.389 31.993 31.700 -0.160 0.000 0.807 163 K N 3.649 124.039 120.400 -0.016 0.000 2.371 163 K HA 0.466 4.898 4.320 0.187 0.000 0.251 163 K C -2.348 174.266 176.600 0.023 0.000 0.934 163 K CA -2.063 54.251 56.287 0.044 0.000 0.798 163 K CB 0.989 33.518 32.500 0.048 0.000 1.204 163 K HN 0.307 nan 8.250 nan 0.000 0.427 164 P HA 0.117 nan 4.420 nan 0.000 0.269 164 P C 0.318 177.744 177.300 0.210 0.000 1.217 164 P CA -0.171 63.002 63.100 0.122 0.000 0.783 164 P CB 0.905 32.669 31.700 0.106 0.000 0.898 165 K N 0.045 120.531 120.400 0.143 0.000 2.034 165 K HA -0.090 4.342 4.320 0.187 0.000 0.214 165 K C 1.121 177.819 176.600 0.164 0.000 1.051 165 K CA 1.762 58.135 56.287 0.144 0.000 0.931 165 K CB -0.471 32.070 32.500 0.069 0.000 0.715 165 K HN 0.525 nan 8.250 nan 0.000 0.446 166 V N -6.130 113.821 119.914 0.063 0.000 3.167 166 V HA 0.782 5.014 4.120 0.187 0.000 0.310 166 V C 0.380 176.365 176.094 -0.182 0.000 1.207 166 V CA -0.391 61.849 62.300 -0.100 0.000 1.059 166 V CB 1.522 33.327 31.823 -0.030 0.000 1.079 166 V HN 0.401 nan 8.190 nan 0.000 0.446 167 G N 0.068 108.589 108.800 -0.465 0.000 2.168 167 G HA2 -0.119 3.953 3.960 0.187 0.000 0.197 167 G HA3 -0.119 3.953 3.960 0.187 0.000 0.197 167 G C -0.433 174.340 174.900 -0.212 0.000 0.997 167 G CA 0.268 45.068 45.100 -0.501 0.000 0.658 167 G HN 2.247 nan 8.290 nan 0.000 0.513 168 Y N 1.019 121.264 120.300 -0.090 0.000 2.509 168 Y HA 0.841 5.503 4.550 0.187 0.000 0.341 168 Y C 0.417 176.335 175.900 0.031 0.000 1.038 168 Y CA -1.143 56.948 58.100 -0.014 0.000 1.089 168 Y CB 1.102 39.578 38.460 0.028 0.000 1.241 168 Y HN 0.490 nan 8.280 nan 0.000 0.468 169 S N 0.484 116.308 115.700 0.207 0.000 2.693 169 S HA 0.440 5.022 4.470 0.187 0.000 0.276 169 S C -2.229 172.499 174.600 0.213 0.000 1.192 169 S CA -1.338 56.937 58.200 0.126 0.000 0.994 169 S CB 1.596 64.858 63.200 0.104 0.000 1.012 169 S HN 0.579 nan 8.310 nan 0.000 0.550 170 P HA -0.003 nan 4.420 nan 0.000 0.217 170 P C 0.912 178.326 177.300 0.189 0.000 1.150 170 P CA 1.059 64.253 63.100 0.157 0.000 0.832 170 P CB 0.007 31.731 31.700 0.041 0.000 0.787 171 E N 0.076 120.344 120.200 0.113 0.000 2.047 171 E HA -0.180 4.283 4.350 0.187 0.000 0.191 171 E C 1.955 178.596 176.600 0.069 0.000 0.987 171 E CA 1.232 57.672 56.400 0.067 0.000 0.799 171 E CB -0.762 28.965 29.700 0.045 0.000 0.752 171 E HN 0.382 nan 8.360 nan 0.000 0.449 172 E N -0.216 120.051 120.200 0.111 0.000 2.110 172 E HA -0.189 4.273 4.350 0.187 0.000 0.193 172 E C 1.777 178.428 176.600 0.084 0.000 0.988 172 E CA 0.942 57.397 56.400 0.092 0.000 0.804 172 E CB -0.218 29.560 29.700 0.130 0.000 0.745 172 E HN 0.223 nan 8.360 nan 0.000 0.458 173 F N 2.009 121.971 119.950 0.020 0.000 2.186 173 F HA -0.148 4.492 4.527 0.189 0.000 0.299 173 F C 2.174 177.925 175.800 -0.083 0.000 1.090 173 F CA 1.581 59.558 58.000 -0.039 0.000 1.307 173 F CB -0.034 39.020 39.000 0.089 0.000 1.019 173 F HN -0.076 nan 8.300 nan 0.000 0.489 174 E N 0.360 120.456 120.200 -0.174 0.000 2.085 174 E HA -0.329 4.134 4.350 0.187 0.000 0.194 174 E C 2.205 178.652 176.600 -0.254 0.000 0.994 174 E CA 1.627 57.860 56.400 -0.279 0.000 0.801 174 E CB -0.163 29.463 29.700 -0.124 0.000 0.743 174 E HN 0.339 nan 8.360 nan 0.000 0.453 175 K N 0.626 120.931 120.400 -0.159 0.000 2.001 175 K HA -0.169 4.263 4.320 0.187 0.000 0.208 175 K C 2.134 178.666 176.600 -0.113 0.000 1.048 175 K CA 1.263 57.490 56.287 -0.100 0.000 0.932 175 K CB -0.656 31.804 32.500 -0.066 0.000 0.715 175 K HN 0.183 nan 8.250 nan 0.000 0.437 176 L N 0.751 121.865 121.223 -0.182 0.000 1.989 176 L HA -0.091 4.361 4.340 0.187 0.000 0.211 176 L C 2.243 178.949 176.870 -0.273 0.000 1.071 176 L CA 2.389 57.106 54.840 -0.204 0.000 0.749 176 L CB -1.125 40.802 42.059 -0.219 0.000 0.890 176 L HN 0.297 nan 8.230 nan 0.000 0.431 177 A N -1.452 121.087 122.820 -0.469 0.000 1.908 177 A HA -0.313 4.119 4.320 0.187 0.000 0.218 177 A C 2.313 179.730 177.584 -0.278 0.000 1.181 177 A CA 2.016 53.754 52.037 -0.498 0.000 0.627 177 A CB -1.307 17.171 19.000 -0.869 0.000 0.818 177 A HN 0.669 nan 8.150 nan 0.000 0.445 178 Y N 1.269 121.382 120.300 -0.312 0.000 2.145 178 Y HA -0.234 4.428 4.550 0.186 0.000 0.286 178 Y C 1.936 177.734 175.900 -0.169 0.000 1.145 178 Y CA 2.127 60.099 58.100 -0.213 0.000 1.148 178 Y CB -0.273 38.080 38.460 -0.179 0.000 0.981 178 Y HN 0.375 nan 8.280 nan 0.000 0.507 179 D N 0.136 120.443 120.400 -0.155 0.000 2.117 179 D HA -0.192 4.560 4.640 0.187 0.000 0.197 179 D C 2.390 178.554 176.300 -0.226 0.000 0.987 179 D CA 1.623 55.504 54.000 -0.198 0.000 0.829 179 D CB -0.530 40.216 40.800 -0.090 0.000 0.961 179 D HN 0.397 nan 8.370 nan 0.000 0.460 180 L N 0.240 121.337 121.223 -0.210 0.000 1.994 180 L HA -0.130 4.322 4.340 0.187 0.000 0.208 180 L C 2.591 179.326 176.870 -0.225 0.000 1.071 180 L CA 0.813 55.534 54.840 -0.200 0.000 0.745 180 L CB -0.432 41.496 42.059 -0.218 0.000 0.892 180 L HN 0.034 nan 8.230 nan 0.000 0.431 181 L N -1.079 119.986 121.223 -0.263 0.000 2.131 181 L HA -0.156 4.296 4.340 0.187 0.000 0.210 181 L C 2.529 179.253 176.870 -0.243 0.000 1.092 181 L CA 0.795 55.488 54.840 -0.246 0.000 0.759 181 L CB -0.447 41.477 42.059 -0.225 0.000 0.903 181 L HN 0.186 nan 8.230 nan 0.000 0.435 182 S N -0.518 114.978 115.700 -0.340 0.000 2.481 182 S HA -0.031 4.551 4.470 0.187 0.000 0.231 182 S C 1.154 175.626 174.600 -0.212 0.000 0.996 182 S CA 0.668 58.657 58.200 -0.351 0.000 0.942 182 S CB -0.192 62.650 63.200 -0.596 0.000 0.768 182 S HN 0.487 nan 8.310 nan 0.000 0.520 183 N N -0.058 118.540 118.700 -0.169 0.000 2.401 183 N HA 0.273 5.125 4.740 0.187 0.000 0.264 183 N C 0.772 176.256 175.510 -0.044 0.000 1.238 183 N CA 0.433 53.422 53.050 -0.102 0.000 0.889 183 N CB 1.308 39.734 38.487 -0.100 0.000 1.196 183 N HN 0.430 nan 8.380 nan 0.000 0.511 184 G N 0.751 109.528 108.800 -0.038 0.000 2.481 184 G HA2 -0.221 3.852 3.960 0.187 0.000 0.200 184 G HA3 -0.221 3.852 3.960 0.187 0.000 0.200 184 G C 0.276 175.223 174.900 0.078 0.000 1.012 184 G CA -0.148 44.973 45.100 0.035 0.000 0.676 184 G HN 0.451 nan 8.290 nan 0.000 0.488 185 A N 0.915 123.719 122.820 -0.027 0.000 2.546 185 A HA 0.456 4.888 4.320 0.187 0.000 0.243 185 A C 1.139 178.532 177.584 -0.319 0.000 1.063 185 A CA 1.218 53.025 52.037 -0.382 0.000 0.757 185 A CB 0.177 18.857 19.000 -0.533 0.000 0.991 185 A HN 0.267 nan 8.150 nan 0.000 0.503 186 D N -0.082 120.087 120.400 -0.385 0.000 2.271 186 D HA 0.130 4.882 4.640 0.187 0.000 0.206 186 D C -0.013 176.182 176.300 -0.175 0.000 0.967 186 D CA 1.785 55.675 54.000 -0.183 0.000 0.867 186 D CB 0.065 40.842 40.800 -0.039 0.000 0.960 186 D HN 0.732 nan 8.370 nan 0.000 0.509 187 Y N -1.995 118.058 120.300 -0.411 0.000 2.624 187 Y HA 0.510 5.173 4.550 0.189 0.000 0.334 187 Y C -0.888 174.735 175.900 -0.461 0.000 1.155 187 Y CA -1.427 56.379 58.100 -0.490 0.000 1.046 187 Y CB 0.627 38.566 38.460 -0.869 0.000 1.316 187 Y HN -0.399 nan 8.280 nan 0.000 0.457 191 D N 1.109 121.553 120.400 0.073 0.000 2.400 191 D HA -0.007 4.745 4.640 0.187 0.000 0.238 191 D C 1.497 177.729 176.300 -0.114 0.000 1.157 191 D CA 0.035 54.039 54.000 0.006 0.000 0.889 191 D CB 1.037 41.864 40.800 0.045 0.000 1.199 191 D HN 0.379 nan 8.370 nan 0.000 0.436 192 E N 2.333 122.355 120.200 -0.297 0.000 2.265 192 E HA -0.232 4.230 4.350 0.187 0.000 0.196 192 E C 0.634 177.101 176.600 -0.222 0.000 0.996 192 E CA 1.008 57.131 56.400 -0.460 0.000 0.832 192 E CB -0.327 28.770 29.700 -1.005 0.000 0.756 192 E HN 0.504 nan 8.360 nan 0.000 0.491 193 N N 0.899 119.519 118.700 -0.133 0.000 2.280 193 N HA 0.010 4.863 4.740 0.187 0.000 0.192 193 N C 0.216 175.693 175.510 -0.054 0.000 1.109 193 N CA -0.280 52.725 53.050 -0.075 0.000 0.855 193 N CB -0.179 38.283 38.487 -0.043 0.000 0.974 193 N HN 0.098 nan 8.380 nan 0.000 0.482 194 L N 2.274 123.463 121.223 -0.057 0.000 2.295 194 L HA 0.336 4.788 4.340 0.187 0.000 0.288 194 L C 0.866 177.705 176.870 -0.052 0.000 1.079 194 L CA 0.038 54.841 54.840 -0.062 0.000 0.830 194 L CB 0.398 42.425 42.059 -0.053 0.000 1.200 194 L HN 0.277 nan 8.230 nan 0.000 0.438 195 T N -0.101 114.408 114.554 -0.075 0.000 2.589 195 T HA 0.257 4.719 4.350 0.187 0.000 0.178 195 T C 0.547 175.228 174.700 -0.032 0.000 0.708 195 T CA 0.296 62.372 62.100 -0.041 0.000 1.734 195 T CB 0.080 68.910 68.868 -0.064 0.000 2.792 195 T HN 0.336 nan 8.240 nan 0.000 0.406 196 S N 2.857 118.505 115.700 -0.088 0.000 2.399 196 S HA 0.435 5.017 4.470 0.187 0.000 0.198 196 S C -2.679 171.806 174.600 -0.191 0.000 1.294 196 S CA -1.232 56.913 58.200 -0.091 0.000 1.237 196 S CB -0.049 63.153 63.200 0.002 0.000 1.286 196 S HN 0.519 nan 8.310 nan 0.000 0.404 197 P HA 0.186 nan 4.420 nan 0.000 0.275 197 P C 1.538 178.536 177.300 -0.504 0.000 1.266 197 P CA -0.672 62.125 63.100 -0.505 0.000 0.793 197 P CB 0.252 31.346 31.700 -1.011 0.000 1.074 198 W N 1.209 122.344 121.300 -0.275 0.000 2.338 198 W HA -0.224 4.548 4.660 0.187 0.000 0.304 198 W C 1.630 178.076 176.519 -0.122 0.000 1.212 198 W CA 1.253 58.521 57.345 -0.128 0.000 1.264 198 W CB -2.097 27.357 29.460 -0.010 0.000 1.142 198 W HN 0.374 nan 8.180 nan 0.000 0.512 199 Y N 0.569 120.211 120.300 -1.096 0.000 2.583 199 Y HA 0.299 4.961 4.550 0.187 0.000 0.293 199 Y C 0.456 176.064 175.900 -0.488 0.000 1.157 199 Y CA 0.632 58.114 58.100 -1.030 0.000 1.315 199 Y CB -0.965 36.516 38.460 -1.631 0.000 1.021 199 Y HN -0.098 nan 8.280 nan 0.000 0.536 200 N N 1.097 119.407 118.700 -0.649 0.000 3.112 200 N HA 0.093 4.945 4.740 0.187 0.000 0.231 200 N C -1.648 173.660 175.510 -0.336 0.000 1.385 200 N CA -0.306 52.495 53.050 -0.413 0.000 0.790 200 N CB 0.767 38.984 38.487 -0.449 0.000 1.563 200 N HN 0.059 nan 8.380 nan 0.000 0.613 201 R N 2.006 122.399 120.500 -0.177 0.000 2.438 201 R HA 0.181 4.633 4.340 0.187 0.000 0.287 201 R C 1.313 177.608 176.300 -0.008 0.000 1.077 201 R CA -0.422 55.634 56.100 -0.073 0.000 1.034 201 R CB 0.191 30.482 30.300 -0.015 0.000 0.993 201 R HN 0.524 nan 8.270 nan 0.000 0.459 202 F N 3.276 123.185 119.950 -0.067 0.000 2.065 202 F HA -0.324 4.318 4.527 0.190 0.000 0.298 202 F C 2.442 178.276 175.800 0.057 0.000 1.112 202 F CA 2.810 60.818 58.000 0.015 0.000 1.212 202 F CB -0.016 38.992 39.000 0.013 0.000 0.975 202 F HN 0.736 nan 8.300 nan 0.000 0.476 203 E N 0.327 120.691 120.200 0.274 0.000 2.110 203 E HA -0.238 4.224 4.350 0.187 0.000 0.193 203 E C 1.883 178.490 176.600 0.011 0.000 0.988 203 E CA 1.649 58.147 56.400 0.164 0.000 0.804 203 E CB -1.014 28.779 29.700 0.155 0.000 0.745 203 E HN 0.748 nan 8.360 nan 0.000 0.458 204 E N -0.316 119.876 120.200 -0.013 0.000 2.072 204 E HA -0.166 4.296 4.350 0.187 0.000 0.191 204 E C 2.417 178.956 176.600 -0.102 0.000 0.985 204 E CA 1.293 57.667 56.400 -0.043 0.000 0.801 204 E CB -0.152 29.531 29.700 -0.028 0.000 0.750 204 E HN 0.661 nan 8.360 nan 0.000 0.452 205 R N 0.517 120.910 120.500 -0.179 0.000 2.275 205 R HA 0.181 4.633 4.340 0.187 0.000 0.199 205 R C 1.978 177.964 176.300 -0.522 0.000 0.989 205 R CA 0.837 56.767 56.100 -0.284 0.000 1.016 205 R CB 0.013 30.058 30.300 -0.426 0.000 0.918 205 R HN 0.023 nan 8.270 nan 0.000 0.473 206 A N 1.881 124.454 122.820 -0.411 0.000 1.874 206 A HA -0.065 4.368 4.320 0.187 0.000 0.214 206 A C 1.887 179.355 177.584 -0.193 0.000 1.189 206 A CA 0.909 52.745 52.037 -0.336 0.000 0.615 206 A CB -0.212 18.739 19.000 -0.082 0.000 0.830 206 A HN 0.281 nan 8.150 nan 0.000 0.443 207 E N 0.172 120.303 120.200 -0.114 0.000 2.070 207 E HA -0.204 4.258 4.350 0.187 0.000 0.197 207 E C 1.998 178.536 176.600 -0.103 0.000 1.004 207 E CA 1.326 57.684 56.400 -0.072 0.000 0.805 207 E CB -0.455 29.220 29.700 -0.043 0.000 0.744 207 E HN 0.710 nan 8.360 nan 0.000 0.451 208 I N 0.712 121.200 120.570 -0.135 0.000 2.099 208 I HA -0.302 3.980 4.170 0.187 0.000 0.239 208 I C 2.524 178.531 176.117 -0.185 0.000 1.066 208 I CA 1.029 62.248 61.300 -0.135 0.000 1.324 208 I CB -0.256 37.689 38.000 -0.091 0.000 1.037 208 I HN 0.113 nan 8.210 nan 0.000 0.401 209 M N 0.286 119.703 119.600 -0.305 0.000 2.149 209 M HA -0.173 4.419 4.480 0.187 0.000 0.261 209 M C 2.563 178.777 176.300 -0.144 0.000 1.064 209 M CA 1.849 56.952 55.300 -0.329 0.000 1.102 209 M CB -1.497 30.681 32.600 -0.703 0.000 1.369 209 M HN 0.329 nan 8.290 nan 0.000 0.408 210 A N 1.221 123.982 122.820 -0.099 0.000 1.908 210 A HA -0.233 4.200 4.320 0.187 0.000 0.218 210 A C 2.224 179.793 177.584 -0.024 0.000 1.181 210 A CA 2.361 54.386 52.037 -0.020 0.000 0.627 210 A CB -0.615 18.382 19.000 -0.005 0.000 0.818 210 A HN 0.673 nan 8.150 nan 0.000 0.445 211 K N -1.516 118.854 120.400 -0.050 0.000 2.262 211 K HA 0.132 4.564 4.320 0.187 0.000 0.200 211 K C 1.558 178.133 176.600 -0.041 0.000 1.049 211 K CA 0.706 56.968 56.287 -0.041 0.000 0.979 211 K CB -0.160 32.309 32.500 -0.051 0.000 0.773 211 K HN 0.247 nan 8.250 nan 0.000 0.474 212 I N 2.415 122.947 120.570 -0.063 0.000 2.252 212 I HA -0.178 4.104 4.170 0.187 0.000 0.245 212 I C 2.381 178.496 176.117 -0.003 0.000 1.102 212 I CA 1.107 62.387 61.300 -0.034 0.000 1.385 212 I CB -0.671 37.270 38.000 -0.098 0.000 1.064 212 I HN 0.202 nan 8.210 nan 0.000 0.414 213 I N 0.555 121.111 120.570 -0.024 0.000 2.226 213 I HA -0.303 3.979 4.170 0.187 0.000 0.245 213 I C 2.107 178.233 176.117 0.014 0.000 1.100 213 I CA 1.377 62.677 61.300 -0.001 0.000 1.374 213 I CB -0.431 37.584 38.000 0.024 0.000 1.057 213 I HN 0.172 nan 8.210 nan 0.000 0.413 214 D N 0.823 121.231 120.400 0.014 0.000 2.097 214 D HA -0.185 4.567 4.640 0.187 0.000 0.197 214 D C 2.078 178.392 176.300 0.023 0.000 0.984 214 D CA 1.149 55.160 54.000 0.018 0.000 0.826 214 D CB -0.144 40.663 40.800 0.012 0.000 0.973 214 D HN 0.221 nan 8.370 nan 0.000 0.460 215 K N 0.635 121.053 120.400 0.031 0.000 1.978 215 K HA -0.128 4.304 4.320 0.187 0.000 0.214 215 K C 2.048 178.698 176.600 0.085 0.000 1.049 215 K CA 1.153 57.475 56.287 0.059 0.000 0.939 215 K CB -0.236 32.307 32.500 0.072 0.000 0.721 215 K HN -0.091 nan 8.250 nan 0.000 0.441 216 V N 1.987 121.955 119.914 0.090 0.000 2.282 216 V HA -0.281 3.951 4.120 0.187 0.000 0.249 216 V C 2.171 178.260 176.094 -0.007 0.000 1.057 216 V CA 2.174 64.480 62.300 0.011 0.000 1.032 216 V CB -0.547 31.234 31.823 -0.070 0.000 0.645 216 V HN 0.433 nan 8.190 nan 0.000 0.447 217 E N 0.020 120.223 120.200 0.004 0.000 2.077 217 E HA -0.263 4.200 4.350 0.187 0.000 0.193 217 E C 2.098 178.705 176.600 0.011 0.000 0.989 217 E CA 1.474 57.878 56.400 0.006 0.000 0.800 217 E CB -0.279 29.430 29.700 0.016 0.000 0.746 217 E HN 0.580 nan 8.360 nan 0.000 0.452 218 N N 0.814 119.525 118.700 0.018 0.000 2.309 218 N HA -0.141 4.711 4.740 0.187 0.000 0.182 218 N C 1.316 176.836 175.510 0.017 0.000 1.018 218 N CA 1.023 54.084 53.050 0.018 0.000 0.876 218 N CB 0.205 38.704 38.487 0.020 0.000 0.972 218 N HN 0.205 nan 8.380 nan 0.000 0.434 219 E N -1.674 118.538 120.200 0.020 0.000 2.140 219 E HA -0.015 4.447 4.350 0.187 0.000 0.191 219 E C 1.456 178.054 176.600 -0.003 0.000 0.973 219 E CA 1.381 57.791 56.400 0.016 0.000 0.829 219 E CB 0.144 29.866 29.700 0.038 0.000 0.781 219 E HN 0.536 nan 8.360 nan 0.000 0.466 220 T N -3.633 110.912 114.554 -0.015 0.000 3.023 220 T HA 0.252 4.714 4.350 0.187 0.000 0.249 220 T C 1.693 176.388 174.700 -0.009 0.000 1.050 220 T CA 0.561 62.647 62.100 -0.023 0.000 1.088 220 T CB 0.706 69.546 68.868 -0.046 0.000 0.946 220 T HN 0.244 nan 8.240 nan 0.000 0.480 221 G N 1.434 110.233 108.800 -0.002 0.000 2.179 221 G HA2 -0.227 3.845 3.960 0.187 0.000 0.260 221 G HA3 -0.227 3.845 3.960 0.187 0.000 0.260 221 G C -0.215 174.691 174.900 0.009 0.000 0.977 221 G CA 0.221 45.325 45.100 0.006 0.000 0.641 221 G HN 0.682 nan 8.290 nan 0.000 0.533 222 E N 0.793 120.994 120.200 0.001 0.000 2.231 222 E HA 0.469 4.931 4.350 0.187 0.000 0.277 222 E C 0.100 176.705 176.600 0.009 0.000 0.999 222 E CA -0.855 55.549 56.400 0.005 0.000 0.827 222 E CB 0.993 30.689 29.700 -0.006 0.000 1.101 222 E HN 0.005 nan 8.360 nan 0.000 0.393 223 K N 2.545 122.960 120.400 0.025 0.000 2.326 223 K HA 0.261 4.694 4.320 0.187 0.000 0.275 223 K C -0.115 176.501 176.600 0.027 0.000 1.018 223 K CA -0.107 56.202 56.287 0.036 0.000 0.962 223 K CB 0.619 33.155 32.500 0.059 0.000 0.953 223 K HN 0.320 nan 8.250 nan 0.000 0.475 224 K N 0.625 121.043 120.400 0.030 0.000 2.444 224 K HA 0.515 4.947 4.320 0.187 0.000 0.252 224 K C -0.102 176.533 176.600 0.059 0.000 0.993 224 K CA -0.689 55.608 56.287 0.016 0.000 0.847 224 K CB 2.150 34.637 32.500 -0.022 0.000 1.340 224 K HN 0.664 nan 8.250 nan 0.000 0.446 225 T N -0.786 113.799 114.554 0.052 0.000 2.731 225 T HA 0.651 5.113 4.350 0.187 0.000 0.300 225 T C -2.106 172.657 174.700 0.106 0.000 1.283 225 T CA -0.567 61.602 62.100 0.115 0.000 1.005 225 T CB 0.931 69.903 68.868 0.175 0.000 1.420 225 T HN 0.549 nan 8.240 nan 0.000 0.503 226 W N 2.760 124.013 121.300 -0.078 0.000 3.036 226 W HA 0.609 5.384 4.660 0.193 0.000 0.337 226 W C -2.249 174.290 176.519 0.035 0.000 1.055 226 W CA -1.709 55.572 57.345 -0.107 0.000 1.248 226 W CB 0.707 30.163 29.460 -0.006 0.000 1.335 226 W HN 0.423 nan 8.180 nan 0.000 0.446 227 F N 5.871 125.539 119.950 -0.469 0.000 2.509 227 F HA 0.488 5.130 4.527 0.191 0.000 0.350 227 F C 0.976 176.224 175.800 -0.921 0.000 1.220 227 F CA -1.172 56.457 58.000 -0.618 0.000 1.151 227 F CB -0.559 38.095 39.000 -0.576 0.000 1.379 227 F HN 0.449 nan 8.300 nan 0.000 0.610 228 A N 3.091 125.273 122.820 -1.064 0.000 2.347 228 A HA 0.274 4.706 4.320 0.187 0.000 0.287 228 A C 0.435 177.858 177.584 -0.268 0.000 1.199 228 A CA -0.601 50.702 52.037 -1.223 0.000 0.851 228 A CB -0.106 17.834 19.000 -1.767 0.000 1.118 228 A HN 0.553 nan 8.150 nan 0.000 0.525 229 N N 2.710 121.374 118.700 -0.059 0.000 2.399 229 N HA 0.108 4.960 4.740 0.187 0.000 0.259 229 N C 0.788 176.363 175.510 0.107 0.000 1.160 229 N CA -0.289 52.778 53.050 0.029 0.000 0.946 229 N CB 0.207 38.696 38.487 0.002 0.000 1.156 229 N HN 0.635 nan 8.380 nan 0.000 0.489 230 I N -0.172 120.378 120.570 -0.033 0.000 3.793 230 I HA 0.182 4.464 4.170 0.187 0.000 0.315 230 I C -0.002 176.006 176.117 -0.182 0.000 1.275 230 I CA -0.217 60.949 61.300 -0.223 0.000 1.214 230 I CB -0.398 37.466 38.000 -0.228 0.000 1.018 230 I HN 0.110 nan 8.210 nan 0.000 0.439 231 T N 3.585 118.071 114.554 -0.113 0.000 2.765 231 T HA 0.359 4.821 4.350 0.187 0.000 0.275 231 T C 0.175 174.816 174.700 -0.098 0.000 1.007 231 T CA 0.815 62.856 62.100 -0.099 0.000 1.175 231 T CB 0.074 68.888 68.868 -0.089 0.000 0.993 231 T HN 0.716 nan 8.240 nan 0.000 0.510 232 A N 3.604 126.373 122.820 -0.086 0.000 2.428 232 A HA 0.508 4.940 4.320 0.187 0.000 0.304 232 A C -1.152 176.402 177.584 -0.051 0.000 1.085 232 A CA -1.007 50.986 52.037 -0.073 0.000 0.605 232 A CB 0.497 19.438 19.000 -0.098 0.000 1.393 232 A HN 0.607 nan 8.150 nan 0.000 0.541 233 D N -0.080 120.296 120.400 -0.039 0.000 2.378 233 D HA 0.188 4.940 4.640 0.187 0.000 0.238 233 D C 1.401 177.690 176.300 -0.017 0.000 1.180 233 D CA -0.044 53.943 54.000 -0.023 0.000 0.895 233 D CB 0.855 41.645 40.800 -0.017 0.000 1.192 233 D HN 0.521 nan 8.370 nan 0.000 0.438 234 L N 1.951 123.175 121.223 0.002 0.000 2.042 234 L HA -0.200 4.252 4.340 0.187 0.000 0.210 234 L C 2.142 179.032 176.870 0.034 0.000 1.076 234 L CA 1.654 56.512 54.840 0.029 0.000 0.749 234 L CB -0.440 41.641 42.059 0.036 0.000 0.893 234 L HN 0.450 nan 8.230 nan 0.000 0.432 235 L N -1.084 120.149 121.223 0.016 0.000 2.093 235 L HA -0.170 4.282 4.340 0.187 0.000 0.208 235 L C 2.466 179.331 176.870 -0.007 0.000 1.085 235 L CA 0.998 55.849 54.840 0.017 0.000 0.755 235 L CB -0.582 41.483 42.059 0.009 0.000 0.904 235 L HN 0.232 nan 8.230 nan 0.000 0.435 236 E N -0.101 120.079 120.200 -0.034 0.000 2.106 236 E HA -0.169 4.293 4.350 0.187 0.000 0.192 236 E C 2.267 178.792 176.600 -0.125 0.000 0.984 236 E CA 1.199 57.552 56.400 -0.078 0.000 0.806 236 E CB -0.187 29.460 29.700 -0.088 0.000 0.750 236 E HN 0.365 nan 8.360 nan 0.000 0.458 237 M N 0.184 119.726 119.600 -0.097 0.000 2.117 237 M HA -0.179 4.413 4.480 0.187 0.000 0.262 237 M C 1.990 178.241 176.300 -0.082 0.000 1.065 237 M CA 1.448 56.678 55.300 -0.116 0.000 1.114 237 M CB -0.372 32.191 32.600 -0.062 0.000 1.361 237 M HN 0.135 nan 8.290 nan 0.000 0.408 238 E N 0.319 120.515 120.200 -0.007 0.000 2.038 238 E HA -0.244 4.219 4.350 0.187 0.000 0.195 238 E C 2.044 178.647 176.600 0.004 0.000 1.000 238 E CA 1.357 57.782 56.400 0.042 0.000 0.803 238 E CB -0.237 29.524 29.700 0.102 0.000 0.750 238 E HN 0.600 nan 8.360 nan 0.000 0.448 239 Q N 0.324 120.105 119.800 -0.031 0.000 2.096 239 Q HA -0.179 4.273 4.340 0.187 0.000 0.204 239 Q C 2.197 178.135 176.000 -0.103 0.000 0.982 239 Q CA 1.311 57.086 55.803 -0.047 0.000 0.850 239 Q CB -0.148 28.560 28.738 -0.049 0.000 0.901 239 Q HN 0.158 nan 8.270 nan 0.000 0.422 240 R N 0.085 120.452 120.500 -0.222 0.000 2.115 240 R HA -0.012 4.440 4.340 0.187 0.000 0.226 240 R C 2.214 178.410 176.300 -0.174 0.000 1.100 240 R CA 0.656 56.513 56.100 -0.404 0.000 0.980 240 R CB -0.077 29.604 30.300 -1.031 0.000 0.875 240 R HN 0.215 nan 8.270 nan 0.000 0.445 241 L N 0.338 121.479 121.223 -0.137 0.000 2.093 241 L HA -0.164 4.288 4.340 0.187 0.000 0.208 241 L C 2.495 179.158 176.870 -0.345 0.000 1.085 241 L CA 1.345 56.114 54.840 -0.117 0.000 0.755 241 L CB -0.312 41.769 42.059 0.036 0.000 0.904 241 L HN 0.268 nan 8.230 nan 0.000 0.435 242 E N -0.004 120.023 120.200 -0.288 0.000 2.072 242 E HA -0.179 4.283 4.350 0.187 0.000 0.191 242 E C 2.239 178.719 176.600 -0.200 0.000 0.985 242 E CA 1.139 57.321 56.400 -0.364 0.000 0.801 242 E CB 0.164 29.801 29.700 -0.105 0.000 0.750 242 E HN 0.213 nan 8.360 nan 0.000 0.452 243 V N 1.434 121.318 119.914 -0.049 0.000 2.287 243 V HA -0.299 3.933 4.120 0.187 0.000 0.248 243 V C 2.449 178.587 176.094 0.073 0.000 1.053 243 V CA 1.683 64.024 62.300 0.068 0.000 1.027 243 V CB -0.480 31.482 31.823 0.231 0.000 0.646 243 V HN 0.367 nan 8.190 nan 0.000 0.447 244 L N -0.136 121.139 121.223 0.086 0.000 2.017 244 L HA -0.181 4.271 4.340 0.187 0.000 0.208 244 L C 2.758 179.612 176.870 -0.027 0.000 1.073 244 L CA 1.674 56.561 54.840 0.078 0.000 0.745 244 L CB -0.905 41.200 42.059 0.075 0.000 0.894 244 L HN 0.378 nan 8.230 nan 0.000 0.432 245 A N 0.051 122.754 122.820 -0.194 0.000 1.877 245 A HA -0.239 4.193 4.320 0.187 0.000 0.216 245 A C 1.932 179.467 177.584 -0.081 0.000 1.186 245 A CA 2.034 53.946 52.037 -0.210 0.000 0.620 245 A CB -0.603 18.044 19.000 -0.590 0.000 0.822 245 A HN 0.360 nan 8.150 nan 0.000 0.443 246 D N 0.061 120.412 120.400 -0.081 0.000 2.123 246 D HA -0.124 4.628 4.640 0.187 0.000 0.196 246 D C 1.681 177.988 176.300 0.011 0.000 0.992 246 D CA 1.091 55.080 54.000 -0.017 0.000 0.833 246 D CB -0.347 40.448 40.800 -0.009 0.000 0.954 246 D HN 0.456 nan 8.370 nan 0.000 0.455 247 L N -0.446 120.791 121.223 0.023 0.000 2.610 247 L HA 0.124 4.576 4.340 0.187 0.000 0.232 247 L C 1.344 178.242 176.870 0.046 0.000 1.149 247 L CA 0.353 55.217 54.840 0.040 0.000 0.872 247 L CB -0.239 41.855 42.059 0.059 0.000 0.992 247 L HN 0.104 nan 8.230 nan 0.000 0.447 248 G N 0.663 109.487 108.800 0.040 0.000 2.221 248 G HA2 -0.280 3.792 3.960 0.187 0.000 0.265 248 G HA3 -0.280 3.792 3.960 0.187 0.000 0.265 248 G C 0.215 175.154 174.900 0.066 0.000 1.041 248 G CA 0.001 45.131 45.100 0.050 0.000 0.807 248 G HN 0.239 nan 8.290 nan 0.000 0.502 249 L N -1.565 119.705 121.223 0.079 0.000 2.479 249 L HA 0.471 4.924 4.340 0.187 0.000 0.248 249 L C 1.765 178.676 176.870 0.067 0.000 1.205 249 L CA -0.075 54.833 54.840 0.113 0.000 0.817 249 L CB 0.547 42.717 42.059 0.185 0.000 1.162 249 L HN 0.122 nan 8.230 nan 0.000 0.486 250 K N -1.414 119.026 120.400 0.068 0.000 2.435 250 K HA 0.205 4.637 4.320 0.187 0.000 0.199 250 K C -0.434 176.003 176.600 -0.271 0.000 1.153 250 K CA -0.030 56.218 56.287 -0.066 0.000 0.974 250 K CB 0.636 33.126 32.500 -0.017 0.000 0.997 250 K HN 0.446 nan 8.250 nan 0.000 0.547 251 H N -0.606 118.435 119.070 -0.048 0.000 2.690 251 H HA 0.559 5.226 4.556 0.185 0.000 0.368 251 H C -1.380 173.868 175.328 -0.134 0.000 1.150 251 H CA -0.705 55.285 56.048 -0.096 0.000 1.174 251 H CB 2.113 31.910 29.762 0.059 0.000 1.684 251 H HN 0.095 nan 8.280 nan 0.000 0.538 252 A N 3.320 126.122 122.820 -0.030 0.000 2.343 252 A HA 0.470 4.902 4.320 0.187 0.000 0.308 252 A C -0.699 176.837 177.584 -0.079 0.000 1.092 252 A CA -0.742 51.254 52.037 -0.067 0.000 0.751 252 A CB 0.819 19.790 19.000 -0.048 0.000 1.203 252 A HN 0.727 nan 8.150 nan 0.000 0.452 253 M N 3.469 123.013 119.600 -0.093 0.000 2.318 253 M HA 0.695 5.288 4.480 0.187 0.000 0.347 253 M C -1.726 174.530 176.300 -0.073 0.000 1.175 253 M CA -0.308 54.956 55.300 -0.061 0.000 1.075 253 M CB 1.180 33.767 32.600 -0.022 0.000 1.614 253 M HN 0.394 nan 8.290 nan 0.000 0.456 254 V N 3.612 123.469 119.914 -0.095 0.000 2.668 254 V HA 0.260 4.492 4.120 0.187 0.000 0.304 254 V C -1.254 174.755 176.094 -0.142 0.000 1.071 254 V CA -0.947 61.281 62.300 -0.120 0.000 0.894 254 V CB 2.098 33.840 31.823 -0.135 0.000 1.008 254 V HN 0.775 nan 8.190 nan 0.000 0.425 255 D N 3.387 123.713 120.400 -0.123 0.000 2.455 255 D HA 0.101 4.853 4.640 0.187 0.000 0.234 255 D C 1.341 177.537 176.300 -0.174 0.000 1.224 255 D CA 0.112 54.043 54.000 -0.116 0.000 0.999 255 D CB 1.332 42.077 40.800 -0.091 0.000 1.072 255 D HN 0.495 nan 8.370 nan 0.000 0.514 256 V N 0.387 120.128 119.914 -0.288 0.000 2.427 256 V HA -0.214 4.018 4.120 0.187 0.000 0.248 256 V C 1.925 177.815 176.094 -0.340 0.000 1.051 256 V CA 0.912 62.973 62.300 -0.398 0.000 1.048 256 V CB -0.680 30.672 31.823 -0.785 0.000 0.666 256 V HN 0.274 nan 8.190 nan 0.000 0.456 257 V N 0.573 120.336 119.914 -0.250 0.000 2.307 257 V HA -0.183 4.049 4.120 0.187 0.000 0.245 257 V C 2.546 178.583 176.094 -0.095 0.000 1.045 257 V CA 2.506 64.742 62.300 -0.106 0.000 1.024 257 V CB -0.555 31.292 31.823 0.040 0.000 0.651 257 V HN 0.454 nan 8.190 nan 0.000 0.449 258 I N -0.096 120.429 120.570 -0.075 0.000 2.226 258 I HA -0.231 4.051 4.170 0.187 0.000 0.245 258 I C 2.581 178.653 176.117 -0.075 0.000 1.100 258 I CA 1.775 63.044 61.300 -0.052 0.000 1.374 258 I CB -0.665 37.309 38.000 -0.043 0.000 1.057 258 I HN 0.300 nan 8.210 nan 0.000 0.413 259 T N 0.306 114.797 114.554 -0.106 0.000 2.720 259 T HA -0.001 4.461 4.350 0.187 0.000 0.268 259 T C 0.908 175.552 174.700 -0.094 0.000 1.037 259 T CA 1.326 63.371 62.100 -0.091 0.000 1.144 259 T CB -0.511 68.297 68.868 -0.099 0.000 0.864 259 T HN 0.703 nan 8.240 nan 0.000 0.444 260 G N -0.885 107.804 108.800 -0.185 0.000 2.663 260 G HA2 -0.145 3.927 3.960 0.187 0.000 0.686 260 G HA3 -0.145 3.927 3.960 0.187 0.000 0.686 260 G C 0.136 174.917 174.900 -0.197 0.000 1.288 260 G CA -0.259 44.704 45.100 -0.229 0.000 0.836 260 G HN 0.373 nan 8.290 nan 0.000 0.584 261 W N 0.494 121.847 121.300 0.088 0.000 2.436 261 W HA 0.205 4.894 4.660 0.048 0.000 0.284 261 W C 2.580 179.147 176.519 0.080 0.000 1.225 261 W CA 1.102 58.500 57.345 0.088 0.000 1.271 261 W CB -0.141 29.352 29.460 0.055 0.000 1.114 261 W HN 0.939 nan 8.180 nan 0.000 0.559 262 G N 0.407 109.358 108.800 0.252 0.000 2.450 262 G HA2 -0.124 3.948 3.960 0.187 0.000 0.220 262 G HA3 -0.124 3.948 3.960 0.187 0.000 0.220 262 G C 1.475 176.455 174.900 0.134 0.000 1.130 262 G CA 1.271 46.470 45.100 0.165 0.000 0.760 262 G HN 0.304 nan 8.290 nan 0.000 0.557 263 A N -0.964 121.932 122.820 0.127 0.000 2.469 263 A HA 0.531 4.963 4.320 0.187 0.000 0.245 263 A C 1.826 179.512 177.584 0.169 0.000 1.221 263 A CA 0.038 52.158 52.037 0.137 0.000 0.946 263 A CB 0.098 19.159 19.000 0.102 0.000 1.049 263 A HN 0.245 nan 8.150 nan 0.000 0.529 264 L N 0.262 121.577 121.223 0.153 0.000 2.093 264 L HA 0.035 4.487 4.340 0.187 0.000 0.208 264 L C 2.283 179.248 176.870 0.158 0.000 1.085 264 L CA 2.119 57.038 54.840 0.132 0.000 0.755 264 L CB -0.528 41.617 42.059 0.143 0.000 0.904 264 L HN 0.495 nan 8.230 nan 0.000 0.435 265 R N -2.098 118.524 120.500 0.204 0.000 2.075 265 R HA -0.240 4.213 4.340 0.187 0.000 0.232 265 R C 2.403 178.797 176.300 0.158 0.000 1.126 265 R CA 1.656 57.868 56.100 0.186 0.000 0.963 265 R CB -0.593 29.822 30.300 0.192 0.000 0.858 265 R HN 0.426 nan 8.270 nan 0.000 0.435 266 Y N 1.197 121.531 120.300 0.056 0.000 2.097 266 Y HA -0.258 4.397 4.550 0.176 0.000 0.282 266 Y C 1.893 177.809 175.900 0.025 0.000 1.152 266 Y CA 1.673 59.791 58.100 0.031 0.000 1.136 266 Y CB -0.242 38.233 38.460 0.025 0.000 0.975 266 Y HN 0.032 nan 8.280 nan 0.000 0.498 267 I N 0.898 121.450 120.570 -0.031 0.000 2.264 267 I HA -0.292 3.990 4.170 0.187 0.000 0.248 267 I C 2.644 178.697 176.117 -0.108 0.000 1.111 267 I CA 1.637 62.863 61.300 -0.124 0.000 1.382 267 I CB -1.341 36.653 38.000 -0.011 0.000 1.060 267 I HN 0.338 nan 8.210 nan 0.000 0.418 268 R N 1.245 121.726 120.500 -0.032 0.000 2.075 268 R HA -0.173 4.279 4.340 0.187 0.000 0.232 268 R C 1.640 177.923 176.300 -0.029 0.000 1.126 268 R CA 1.717 57.814 56.100 -0.005 0.000 0.963 268 R CB -0.359 29.972 30.300 0.053 0.000 0.858 268 R HN 0.288 nan 8.270 nan 0.000 0.435 269 D N 1.050 121.418 120.400 -0.053 0.000 2.117 269 D HA -0.162 4.590 4.640 0.187 0.000 0.197 269 D C 1.914 178.113 176.300 -0.168 0.000 0.987 269 D CA 0.787 54.741 54.000 -0.077 0.000 0.829 269 D CB -0.246 40.524 40.800 -0.049 0.000 0.961 269 D HN 0.149 nan 8.370 nan 0.000 0.460 270 L N 1.117 122.163 121.223 -0.296 0.000 2.017 270 L HA -0.088 4.364 4.340 0.187 0.000 0.208 270 L C 2.160 178.901 176.870 -0.214 0.000 1.073 270 L CA 1.765 56.379 54.840 -0.377 0.000 0.745 270 L CB -0.950 40.809 42.059 -0.500 0.000 0.894 270 L HN -0.027 nan 8.230 nan 0.000 0.432 271 A N -0.714 122.072 122.820 -0.057 0.000 1.933 271 A HA -0.116 4.316 4.320 0.187 0.000 0.218 271 A C 2.437 180.074 177.584 0.088 0.000 1.175 271 A CA 1.888 53.972 52.037 0.078 0.000 0.628 271 A CB -1.100 17.919 19.000 0.032 0.000 0.814 271 A HN 0.568 nan 8.150 nan 0.000 0.444 272 A N 0.055 122.894 122.820 0.031 0.000 1.873 272 A HA -0.168 4.264 4.320 0.187 0.000 0.215 272 A C 1.761 179.357 177.584 0.020 0.000 1.186 272 A CA 1.840 53.916 52.037 0.065 0.000 0.616 272 A CB -0.654 18.364 19.000 0.030 0.000 0.823 272 A HN 0.428 nan 8.150 nan 0.000 0.442 273 D N -1.232 119.112 120.400 -0.093 0.000 2.190 273 D HA -0.156 4.596 4.640 0.187 0.000 0.200 273 D C 1.298 177.539 176.300 -0.097 0.000 0.992 273 D CA 1.264 55.173 54.000 -0.152 0.000 0.854 273 D CB -0.346 40.275 40.800 -0.298 0.000 0.936 273 D HN 0.583 nan 8.370 nan 0.000 0.462 274 Y N -0.138 120.171 120.300 0.015 0.000 2.546 274 Y HA 0.227 4.888 4.550 0.184 0.000 0.287 274 Y C 1.833 177.770 175.900 0.060 0.000 1.158 274 Y CA 0.379 58.495 58.100 0.027 0.000 1.307 274 Y CB -0.160 38.307 38.460 0.012 0.000 1.036 274 Y HN 0.006 nan 8.280 nan 0.000 0.532 275 G N 0.838 109.774 108.800 0.226 0.000 2.246 275 G HA2 -0.279 3.793 3.960 0.187 0.000 0.273 275 G HA3 -0.279 3.793 3.960 0.187 0.000 0.273 275 G C -0.266 174.822 174.900 0.313 0.000 1.055 275 G CA 0.029 45.300 45.100 0.285 0.000 0.851 275 G HN 0.275 nan 8.290 nan 0.000 0.500 276 L N 0.196 121.535 121.223 0.194 0.000 2.295 276 L HA 0.729 5.181 4.340 0.187 0.000 0.285 276 L C 0.942 177.662 176.870 -0.249 0.000 1.035 276 L CA -0.606 54.201 54.840 -0.055 0.000 0.806 276 L CB 1.744 43.803 42.059 0.000 0.000 1.214 276 L HN 0.335 nan 8.230 nan 0.000 0.426 277 A N 4.841 127.187 122.820 -0.791 0.000 2.371 277 A HA 0.610 5.042 4.320 0.187 0.000 0.257 277 A C -0.304 177.080 177.584 -0.332 0.000 1.089 277 A CA -0.246 51.302 52.037 -0.815 0.000 0.794 277 A CB 0.138 18.341 19.000 -1.328 0.000 1.029 277 A HN 0.657 nan 8.150 nan 0.000 0.488 278 I N 1.712 122.187 120.570 -0.157 0.000 2.339 278 I HA 0.214 4.496 4.170 0.187 0.000 0.290 278 I C -0.236 175.806 176.117 -0.125 0.000 0.994 278 I CA -0.359 60.879 61.300 -0.104 0.000 1.191 278 I CB 1.366 39.320 38.000 -0.077 0.000 1.343 278 I HN 0.809 nan 8.210 nan 0.000 0.458 279 H N 4.854 123.743 119.070 -0.301 0.000 2.519 279 H HA 0.562 5.232 4.556 0.190 0.000 0.316 279 H C -0.016 175.147 175.328 -0.275 0.000 1.065 279 H CA -0.371 55.414 56.048 -0.439 0.000 1.264 279 H CB 1.360 30.585 29.762 -0.893 0.000 1.413 279 H HN 0.689 nan 8.280 nan 0.000 0.465 280 G N 4.598 113.009 108.800 -0.649 0.000 2.347 280 G HA2 0.146 4.218 3.960 0.187 0.000 0.314 280 G HA3 0.146 4.218 3.960 0.187 0.000 0.314 280 G C -1.123 173.475 174.900 -0.504 0.000 1.126 280 G CA -0.456 44.344 45.100 -0.500 0.000 0.929 280 G HN 0.753 nan 8.290 nan 0.000 0.441 281 H N 2.646 121.440 119.070 -0.460 0.000 2.489 281 H HA 0.218 4.884 4.556 0.182 0.000 0.322 281 H C 0.841 175.927 175.328 -0.403 0.000 1.091 281 H CA -0.530 55.227 56.048 -0.486 0.000 1.291 281 H CB 1.339 30.889 29.762 -0.353 0.000 1.436 281 H HN 0.657 nan 8.280 nan 0.000 0.480 282 R N 3.130 123.274 120.500 -0.594 0.000 2.480 282 R HA 0.381 4.833 4.340 0.187 0.000 0.277 282 R C 0.281 176.532 176.300 -0.082 0.000 1.008 282 R CA -0.381 55.522 56.100 -0.327 0.000 1.090 282 R CB 0.083 30.140 30.300 -0.406 0.000 1.234 282 R HN 0.345 nan 8.270 nan 0.000 0.549 283 A N 1.694 124.539 122.820 0.042 0.000 2.598 283 A HA 0.069 4.501 4.320 0.187 0.000 0.239 283 A C 0.939 178.536 177.584 0.021 0.000 1.032 283 A CA 1.036 53.143 52.037 0.117 0.000 0.760 283 A CB -0.185 18.931 19.000 0.193 0.000 0.946 283 A HN 0.859 nan 8.150 nan 0.000 0.512 284 M N 0.533 120.103 119.600 -0.050 0.000 3.026 284 M HA -0.298 4.294 4.480 0.187 0.000 0.215 284 M C 1.078 177.217 176.300 -0.267 0.000 0.574 284 M CA 1.949 57.189 55.300 -0.100 0.000 0.824 284 M CB -2.032 30.567 32.600 -0.002 0.000 2.936 284 M HN 1.287 nan 8.290 nan 0.000 0.296 285 H N 0.090 118.970 119.070 -0.317 0.000 2.353 285 H HA 0.121 4.785 4.556 0.181 0.000 0.298 285 H C 1.745 176.590 175.328 -0.805 0.000 1.103 285 H CA 2.493 58.136 56.048 -0.675 0.000 1.293 285 H CB -0.886 28.627 29.762 -0.414 0.000 1.372 285 H HN 0.536 nan 8.280 nan 0.000 0.501 286 A N 1.384 123.344 122.820 -1.434 0.000 2.084 286 A HA -0.102 4.330 4.320 0.187 0.000 0.221 286 A C 2.668 179.975 177.584 -0.461 0.000 1.161 286 A CA 1.627 53.125 52.037 -0.899 0.000 0.653 286 A CB -1.364 17.210 19.000 -0.708 0.000 0.802 286 A HN 0.792 nan 8.150 nan 0.000 0.457 287 A N -0.834 121.742 122.820 -0.407 0.000 2.076 287 A HA 0.072 4.504 4.320 0.187 0.000 0.220 287 A C 1.523 179.100 177.584 -0.013 0.000 1.160 287 A CA 1.625 53.578 52.037 -0.141 0.000 0.653 287 A CB -0.622 18.370 19.000 -0.013 0.000 0.801 287 A HN 1.271 nan 8.150 nan 0.000 0.455 288 F N -3.590 116.332 119.950 -0.047 0.000 2.915 288 F HA 0.228 4.871 4.527 0.193 0.000 0.347 288 F C 1.318 177.108 175.800 -0.017 0.000 1.104 288 F CA 0.528 58.501 58.000 -0.045 0.000 1.126 288 F CB -0.482 38.465 39.000 -0.088 0.000 1.145 288 F HN 0.019 nan 8.300 nan 0.000 0.541 289 T N -2.884 111.557 114.554 -0.188 0.000 3.022 289 T HA 0.196 4.658 4.350 0.187 0.000 0.250 289 T C 1.744 176.464 174.700 0.034 0.000 1.060 289 T CA 0.411 62.511 62.100 -0.000 0.000 1.013 289 T CB -0.054 68.830 68.868 0.028 0.000 0.982 289 T HN 0.360 nan 8.240 nan 0.000 0.508 290 R N 1.364 121.856 120.500 -0.013 0.000 2.093 290 R HA 0.143 4.595 4.340 0.187 0.000 0.224 290 R C 0.600 176.926 176.300 0.044 0.000 1.101 290 R CA 0.336 56.443 56.100 0.012 0.000 0.979 290 R CB -0.098 30.186 30.300 -0.028 0.000 0.877 290 R HN 0.233 nan 8.270 nan 0.000 0.441 291 N N 1.312 120.056 118.700 0.074 0.000 2.405 291 N HA 0.030 4.882 4.740 0.187 0.000 0.260 291 N C -2.104 173.462 175.510 0.092 0.000 1.152 291 N CA -1.785 51.335 53.050 0.117 0.000 0.948 291 N CB 1.611 40.209 38.487 0.184 0.000 1.111 291 N HN 0.012 nan 8.380 nan 0.000 0.485 292 P HA 0.001 nan 4.420 nan 0.000 0.234 292 P C -0.110 177.050 177.300 -0.233 0.000 1.167 292 P CA 0.997 63.993 63.100 -0.173 0.000 0.763 292 P CB 0.057 31.562 31.700 -0.326 0.000 0.835 293 Y N -2.859 117.524 120.300 0.138 0.000 2.453 293 Y HA 0.312 4.974 4.550 0.186 0.000 0.247 293 Y C 0.512 176.577 175.900 0.275 0.000 1.124 293 Y CA -0.173 58.037 58.100 0.183 0.000 1.243 293 Y CB 0.342 38.894 38.460 0.153 0.000 1.213 293 Y HN -0.034 nan 8.280 nan 0.000 0.523 294 H N -0.901 118.321 119.070 0.253 0.000 3.129 294 H HA 0.550 5.219 4.556 0.189 0.000 0.342 294 H C 0.001 175.417 175.328 0.147 0.000 1.092 294 H CA -0.160 56.025 56.048 0.228 0.000 1.310 294 H CB 1.124 31.001 29.762 0.193 0.000 1.932 294 H HN 0.256 nan 8.280 nan 0.000 0.507 295 G N 2.463 111.060 108.800 -0.338 0.000 2.297 295 G HA2 -0.022 4.050 3.960 0.187 0.000 0.209 295 G HA3 -0.022 4.050 3.960 0.187 0.000 0.209 295 G C -1.485 173.341 174.900 -0.123 0.000 1.267 295 G CA -0.381 44.508 45.100 -0.353 0.000 1.127 295 G HN 0.637 nan 8.290 nan 0.000 0.498 296 I N 1.284 121.899 120.570 0.075 0.000 2.418 296 I HA 0.482 4.764 4.170 0.187 0.000 0.287 296 I C 0.742 177.012 176.117 0.255 0.000 1.008 296 I CA -0.629 60.790 61.300 0.198 0.000 1.104 296 I CB 1.874 39.967 38.000 0.156 0.000 1.264 296 I HN 0.590 nan 8.210 nan 0.000 0.438 297 S N 4.799 120.611 115.700 0.186 0.000 2.560 297 S HA 0.019 4.601 4.470 0.187 0.000 0.284 297 S C 1.116 175.792 174.600 0.127 0.000 1.327 297 S CA -0.432 57.874 58.200 0.177 0.000 1.055 297 S CB 0.573 63.902 63.200 0.215 0.000 0.868 297 S HN 0.647 nan 8.310 nan 0.000 0.506 298 M N 5.667 125.277 119.600 0.017 0.000 2.346 298 M HA -0.028 4.564 4.480 0.187 0.000 0.263 298 M C 1.170 177.195 176.300 -0.460 0.000 1.064 298 M CA 1.637 56.750 55.300 -0.312 0.000 1.083 298 M CB -0.805 31.401 32.600 -0.656 0.000 1.399 298 M HN 0.835 nan 8.290 nan 0.000 0.435 299 F N -0.742 119.064 119.950 -0.239 0.000 2.171 299 F HA -0.170 4.469 4.527 0.187 0.000 0.300 299 F C 1.756 177.468 175.800 -0.147 0.000 1.090 299 F CA 1.598 59.548 58.000 -0.084 0.000 1.293 299 F CB -0.208 38.879 39.000 0.145 0.000 1.013 299 F HN -0.011 nan 8.300 nan 0.000 0.486 300 V N 0.393 120.340 119.914 0.055 0.000 2.379 300 V HA -0.276 3.957 4.120 0.187 0.000 0.245 300 V C 2.403 178.374 176.094 -0.205 0.000 1.044 300 V CA 1.600 63.858 62.300 -0.070 0.000 1.036 300 V CB -0.615 31.200 31.823 -0.014 0.000 0.664 300 V HN 0.326 nan 8.190 nan 0.000 0.453 301 L N 0.216 121.349 121.223 -0.151 0.000 2.017 301 L HA -0.178 4.274 4.340 0.187 0.000 0.208 301 L C 2.847 179.566 176.870 -0.252 0.000 1.073 301 L CA 1.713 56.435 54.840 -0.198 0.000 0.745 301 L CB -1.038 41.031 42.059 0.018 0.000 0.894 301 L HN 0.377 nan 8.230 nan 0.000 0.432 302 A N 0.473 123.122 122.820 -0.286 0.000 1.884 302 A HA -0.318 4.114 4.320 0.187 0.000 0.219 302 A C 2.426 179.844 177.584 -0.278 0.000 1.197 302 A CA 2.475 54.337 52.037 -0.292 0.000 0.637 302 A CB -0.607 18.121 19.000 -0.454 0.000 0.827 302 A HN 0.387 nan 8.150 nan 0.000 0.450 303 K N -0.455 119.726 120.400 -0.366 0.000 2.026 303 K HA -0.064 4.368 4.320 0.187 0.000 0.208 303 K C 1.992 178.404 176.600 -0.313 0.000 1.048 303 K CA 1.437 57.547 56.287 -0.294 0.000 0.929 303 K CB -0.330 31.951 32.500 -0.365 0.000 0.713 303 K HN 0.482 nan 8.250 nan 0.000 0.439 304 L N 0.126 121.109 121.223 -0.399 0.000 2.046 304 L HA -0.206 4.246 4.340 0.187 0.000 0.208 304 L C 2.398 179.123 176.870 -0.241 0.000 1.077 304 L CA 1.297 55.883 54.840 -0.423 0.000 0.747 304 L CB -0.548 41.238 42.059 -0.455 0.000 0.896 304 L HN 0.243 nan 8.230 nan 0.000 0.432 305 Y N -0.497 119.784 120.300 -0.032 0.000 2.314 305 Y HA -0.144 4.499 4.550 0.155 0.000 0.293 305 Y C 2.750 178.595 175.900 -0.091 0.000 1.129 305 Y CA 0.806 58.884 58.100 -0.038 0.000 1.201 305 Y CB -0.578 37.830 38.460 -0.087 0.000 0.999 305 Y HN 0.088 nan 8.280 nan 0.000 0.541 306 R N 0.495 120.989 120.500 -0.009 0.000 2.073 306 R HA -0.143 4.309 4.340 0.187 0.000 0.234 306 R C 2.013 178.277 176.300 -0.060 0.000 1.134 306 R CA 1.435 57.491 56.100 -0.072 0.000 0.952 306 R CB -0.530 29.663 30.300 -0.179 0.000 0.850 306 R HN 0.332 nan 8.270 nan 0.000 0.433 307 L N 0.562 121.700 121.223 -0.141 0.000 2.012 307 L HA -0.216 4.236 4.340 0.187 0.000 0.210 307 L C 2.532 179.345 176.870 -0.095 0.000 1.073 307 L CA 1.366 56.053 54.840 -0.255 0.000 0.748 307 L CB -0.415 41.141 42.059 -0.839 0.000 0.891 307 L HN 0.286 nan 8.230 nan 0.000 0.431 308 I N -0.485 120.067 120.570 -0.029 0.000 2.286 308 I HA -0.203 4.080 4.170 0.187 0.000 0.248 308 I C 1.481 177.700 176.117 0.170 0.000 1.115 308 I CA 1.392 62.818 61.300 0.209 0.000 1.392 308 I CB -0.371 37.788 38.000 0.265 0.000 1.065 308 I HN 0.549 nan 8.210 nan 0.000 0.418 309 G N 0.577 109.439 108.800 0.103 0.000 2.148 309 G HA2 -0.116 3.956 3.960 0.187 0.000 0.120 309 G HA3 -0.116 3.956 3.960 0.187 0.000 0.120 309 G C 0.061 174.992 174.900 0.051 0.000 1.034 309 G CA -0.746 44.402 45.100 0.079 0.000 0.710 309 G HN 0.059 nan 8.290 nan 0.000 0.495 310 I N 1.935 122.524 120.570 0.031 0.000 2.587 310 I HA 0.136 4.419 4.170 0.187 0.000 0.284 310 I C 0.993 177.091 176.117 -0.031 0.000 1.134 310 I CA -0.090 61.192 61.300 -0.031 0.000 1.410 310 I CB 0.527 38.475 38.000 -0.087 0.000 1.392 310 I HN 0.095 nan 8.210 nan 0.000 0.545 311 D N 5.005 125.391 120.400 -0.024 0.000 2.183 311 D HA -0.059 4.693 4.640 0.187 0.000 0.203 311 D C 0.340 176.653 176.300 0.022 0.000 0.969 311 D CA 1.179 55.194 54.000 0.024 0.000 0.842 311 D CB 0.517 41.346 40.800 0.049 0.000 0.957 311 D HN 0.622 nan 8.370 nan 0.000 0.484 312 Q N 0.086 119.842 119.800 -0.074 0.000 2.289 312 Q HA 0.577 5.029 4.340 0.187 0.000 0.270 312 Q C -1.442 174.391 176.000 -0.279 0.000 1.038 312 Q CA -0.616 55.125 55.803 -0.103 0.000 0.812 312 Q CB 3.100 31.782 28.738 -0.094 0.000 1.300 312 Q HN -0.067 nan 8.270 nan 0.000 0.427 313 L N 1.299 122.391 121.223 -0.217 0.000 2.431 313 L HA 0.409 4.861 4.340 0.187 0.000 0.266 313 L C -1.206 175.552 176.870 -0.186 0.000 0.978 313 L CA -0.288 54.406 54.840 -0.242 0.000 0.822 313 L CB 1.790 43.737 42.059 -0.187 0.000 1.310 313 L HN 0.674 nan 8.230 nan 0.000 0.409 314 H N 4.168 123.039 119.070 -0.332 0.000 2.803 314 H HA 0.268 4.937 4.556 0.189 0.000 0.330 314 H C 0.520 175.708 175.328 -0.234 0.000 1.057 314 H CA 0.577 56.475 56.048 -0.250 0.000 1.458 314 H CB 1.573 31.138 29.762 -0.327 0.000 1.470 314 H HN 0.635 nan 8.280 nan 0.000 0.560 315 V N 0.333 120.216 119.914 -0.052 0.000 3.502 315 V HA 0.456 4.689 4.120 0.187 0.000 0.288 315 V C 0.907 177.060 176.094 0.099 0.000 1.461 315 V CA 0.372 62.672 62.300 0.000 0.000 1.029 315 V CB 0.500 32.376 31.823 0.088 0.000 0.843 315 V HN 1.032 nan 8.190 nan 0.000 0.438 316 G N 1.263 110.094 108.800 0.051 0.000 2.384 316 G HA2 0.124 4.196 3.960 0.187 0.000 0.668 316 G HA3 0.124 4.196 3.960 0.187 0.000 0.668 316 G C 0.073 175.000 174.900 0.045 0.000 1.280 316 G CA 0.284 45.426 45.100 0.071 0.000 0.992 316 G HN 1.212 nan 8.290 nan 0.000 0.512 317 T N -2.698 111.879 114.554 0.038 0.000 3.266 317 T HA 0.657 5.119 4.350 0.187 0.000 0.278 317 T C 1.375 176.078 174.700 0.005 0.000 1.010 317 T CA 1.499 63.608 62.100 0.014 0.000 0.909 317 T CB 0.323 69.195 68.868 0.006 0.000 1.122 317 T HN 2.637 nan 8.240 nan 0.000 0.536 318 A N 0.306 123.131 122.820 0.007 0.000 2.715 318 A HA 0.108 4.540 4.320 0.187 0.000 0.301 318 A C 1.888 179.467 177.584 -0.008 0.000 1.515 318 A CA 1.106 53.137 52.037 -0.010 0.000 0.816 318 A CB -2.146 16.844 19.000 -0.016 0.000 1.004 318 A HN 2.262 nan 8.150 nan 0.000 0.483 319 G N -3.320 105.481 108.800 0.002 0.000 2.195 319 G HA2 0.077 4.149 3.960 0.187 0.000 0.246 319 G HA3 0.077 4.149 3.960 0.187 0.000 0.246 319 G C 1.291 176.193 174.900 0.004 0.000 0.984 319 G CA 1.238 46.340 45.100 0.004 0.000 0.633 319 G HN 2.252 nan 8.290 nan 0.000 0.525 320 A N 0.130 122.947 122.820 -0.004 0.000 1.984 320 A HA 0.644 5.076 4.320 0.187 0.000 0.214 320 A C 1.832 179.408 177.584 -0.014 0.000 1.173 320 A CA 2.005 54.033 52.037 -0.015 0.000 0.673 320 A CB -0.301 18.675 19.000 -0.040 0.000 0.830 320 A HN 1.716 nan 8.150 nan 0.000 0.453 321 G N -0.624 108.173 108.800 -0.005 0.000 2.532 321 G HA2 0.383 4.455 3.960 0.187 0.000 0.291 321 G HA3 0.383 4.455 3.960 0.187 0.000 0.291 321 G C 0.703 175.614 174.900 0.018 0.000 1.349 321 G CA 0.157 45.257 45.100 0.000 0.000 1.038 321 G HN 0.374 nan 8.290 nan 0.000 0.518 322 K N -1.330 119.083 120.400 0.021 0.000 2.366 322 K HA 0.160 4.592 4.320 0.187 0.000 0.198 322 K C 0.399 177.017 176.600 0.030 0.000 1.044 322 K CA 0.340 56.642 56.287 0.026 0.000 0.973 322 K CB -0.144 32.371 32.500 0.025 0.000 0.767 322 K HN 0.232 nan 8.250 nan 0.000 0.475 323 L N 2.176 123.421 121.223 0.036 0.000 2.334 323 L HA 0.251 4.703 4.340 0.187 0.000 0.275 323 L C 0.350 177.248 176.870 0.046 0.000 1.036 323 L CA -1.044 53.821 54.840 0.042 0.000 0.807 323 L CB 1.510 43.603 42.059 0.057 0.000 1.231 323 L HN 0.154 nan 8.230 nan 0.000 0.438 324 E N 1.755 121.981 120.200 0.044 0.000 2.414 324 E HA 0.277 4.740 4.350 0.187 0.000 0.263 324 E C -0.353 176.289 176.600 0.070 0.000 1.000 324 E CA 0.291 56.719 56.400 0.047 0.000 0.914 324 E CB 1.038 30.761 29.700 0.037 0.000 0.948 324 E HN 0.763 nan 8.360 nan 0.000 0.444 325 G N 4.426 113.260 108.800 0.057 0.000 1.788 325 G HA2 0.048 4.120 3.960 0.187 0.000 0.267 325 G HA3 0.048 4.120 3.960 0.187 0.000 0.267 325 G C -0.936 173.979 174.900 0.024 0.000 1.786 325 G CA -0.767 44.372 45.100 0.066 0.000 0.915 325 G HN 0.471 nan 8.290 nan 0.000 0.625 326 E N 1.442 121.642 120.200 -0.000 0.000 2.373 326 E HA 0.250 4.712 4.350 0.187 0.000 0.263 326 E C 1.420 177.992 176.600 -0.048 0.000 1.073 326 E CA -0.687 55.699 56.400 -0.022 0.000 0.894 326 E CB 1.798 31.480 29.700 -0.030 0.000 1.008 326 E HN 0.520 nan 8.360 nan 0.000 0.420 327 R N 2.445 122.923 120.500 -0.037 0.000 2.103 327 R HA -0.275 4.177 4.340 0.187 0.000 0.234 327 R C 2.035 178.294 176.300 -0.068 0.000 1.132 327 R CA 2.696 58.771 56.100 -0.042 0.000 0.925 327 R CB -0.747 29.537 30.300 -0.026 0.000 0.842 327 R HN 0.791 nan 8.270 nan 0.000 0.430 328 D N 0.548 120.910 120.400 -0.062 0.000 2.123 328 D HA -0.130 4.622 4.640 0.187 0.000 0.196 328 D C 2.006 178.227 176.300 -0.132 0.000 0.992 328 D CA 1.684 55.645 54.000 -0.066 0.000 0.833 328 D CB -0.467 40.312 40.800 -0.034 0.000 0.954 328 D HN 0.435 nan 8.370 nan 0.000 0.455 329 I N 0.665 121.120 120.570 -0.191 0.000 2.315 329 I HA -0.156 4.126 4.170 0.187 0.000 0.248 329 I C 2.782 178.439 176.117 -0.766 0.000 1.117 329 I CA 1.589 62.660 61.300 -0.382 0.000 1.404 329 I CB -0.290 37.532 38.000 -0.297 0.000 1.071 329 I HN 0.207 nan 8.210 nan 0.000 0.419 330 T N 1.213 115.487 114.554 -0.467 0.000 2.777 330 T HA -0.152 4.310 4.350 0.187 0.000 0.266 330 T C 1.868 176.418 174.700 -0.251 0.000 1.040 330 T CA 0.988 62.870 62.100 -0.363 0.000 1.141 330 T CB -0.312 68.505 68.868 -0.085 0.000 0.868 330 T HN 0.164 nan 8.240 nan 0.000 0.444 331 L N 1.785 122.908 121.223 -0.167 0.000 2.127 331 L HA 0.069 4.521 4.340 0.187 0.000 0.211 331 L C 2.431 179.271 176.870 -0.049 0.000 1.089 331 L CA 1.800 56.597 54.840 -0.071 0.000 0.757 331 L CB -1.247 40.789 42.059 -0.038 0.000 0.899 331 L HN 0.282 nan 8.230 nan 0.000 0.434 332 G N -1.036 107.687 108.800 -0.128 0.000 2.421 332 G HA2 -0.275 3.797 3.960 0.187 0.000 0.216 332 G HA3 -0.275 3.797 3.960 0.187 0.000 0.216 332 G C 1.357 176.280 174.900 0.037 0.000 1.171 332 G CA 0.885 45.986 45.100 0.001 0.000 0.775 332 G HN 0.388 nan 8.290 nan 0.000 0.543 333 F N 0.951 120.884 119.950 -0.028 0.000 2.095 333 F HA -0.063 4.582 4.527 0.196 0.000 0.298 333 F C 2.909 178.604 175.800 -0.175 0.000 1.104 333 F CA 0.165 58.062 58.000 -0.171 0.000 1.232 333 F CB -1.284 37.642 39.000 -0.123 0.000 0.987 333 F HN -0.020 nan 8.300 nan 0.000 0.475 334 V N 0.344 120.307 119.914 0.081 0.000 2.287 334 V HA -0.290 3.943 4.120 0.187 0.000 0.248 334 V C 2.146 178.231 176.094 -0.015 0.000 1.053 334 V CA 2.193 64.505 62.300 0.019 0.000 1.027 334 V CB -0.611 31.226 31.823 0.023 0.000 0.646 334 V HN 0.214 nan 8.190 nan 0.000 0.447 335 D N -0.279 120.138 120.400 0.028 0.000 2.117 335 D HA -0.139 4.613 4.640 0.187 0.000 0.197 335 D C 2.059 178.375 176.300 0.027 0.000 0.987 335 D CA 1.040 55.091 54.000 0.086 0.000 0.829 335 D CB -0.254 40.690 40.800 0.239 0.000 0.961 335 D HN 0.331 nan 8.370 nan 0.000 0.460 336 L N 0.317 121.451 121.223 -0.149 0.000 2.275 336 L HA -0.090 4.362 4.340 0.187 0.000 0.215 336 L C 2.008 178.634 176.870 -0.406 0.000 1.119 336 L CA 0.647 55.257 54.840 -0.383 0.000 0.790 336 L CB 0.048 41.653 42.059 -0.757 0.000 0.919 336 L HN 0.059 nan 8.230 nan 0.000 0.443 337 L N -1.342 119.695 121.223 -0.311 0.000 2.298 337 L HA -0.039 4.414 4.340 0.187 0.000 0.209 337 L C 2.474 179.143 176.870 -0.336 0.000 1.084 337 L CA 0.508 55.145 54.840 -0.337 0.000 0.816 337 L CB -0.153 41.783 42.059 -0.204 0.000 0.967 337 L HN 0.158 nan 8.230 nan 0.000 0.460 338 R N -0.371 119.989 120.500 -0.233 0.000 2.206 338 R HA 0.114 4.566 4.340 0.187 0.000 0.198 338 R C 0.236 176.435 176.300 -0.168 0.000 0.986 338 R CA 0.038 56.022 56.100 -0.194 0.000 1.029 338 R CB 0.304 30.525 30.300 -0.132 0.000 0.966 338 R HN 0.315 nan 8.270 nan 0.000 0.487 339 E N 0.461 120.586 120.200 -0.125 0.000 2.343 339 E HA 0.097 4.559 4.350 0.187 0.000 0.269 339 E C 0.280 176.865 176.600 -0.026 0.000 1.047 339 E CA -0.278 56.109 56.400 -0.020 0.000 0.874 339 E CB 1.495 31.264 29.700 0.114 0.000 1.033 339 E HN -0.013 nan 8.360 nan 0.000 0.409 340 S N 0.723 116.458 115.700 0.058 0.000 2.425 340 S HA -0.091 4.491 4.470 0.187 0.000 0.225 340 S C 0.309 175.046 174.600 0.228 0.000 1.024 340 S CA 0.683 58.951 58.200 0.114 0.000 0.951 340 S CB -0.019 63.228 63.200 0.079 0.000 0.796 340 S HN 0.503 nan 8.310 nan 0.000 0.498 341 H N -0.050 119.096 119.070 0.127 0.000 2.866 341 H HA 0.363 5.032 4.556 0.188 0.000 0.287 341 H C -1.374 174.058 175.328 0.174 0.000 1.106 341 H CA -0.924 55.195 56.048 0.118 0.000 1.396 341 H CB 0.385 30.158 29.762 0.018 0.000 1.469 341 H HN 0.251 nan 8.280 nan 0.000 0.500 342 Y N 6.017 126.510 120.300 0.321 0.000 2.336 342 Y HA 0.240 4.905 4.550 0.191 0.000 0.335 342 Y C -0.910 175.169 175.900 0.299 0.000 1.046 342 Y CA -0.511 57.761 58.100 0.288 0.000 1.198 342 Y CB 0.424 39.068 38.460 0.308 0.000 1.182 342 Y HN 0.496 nan 8.280 nan 0.000 0.502 343 K N 7.946 128.025 120.400 -0.534 0.000 2.507 343 K HA 0.492 4.924 4.320 0.187 0.000 0.252 343 K C -3.186 173.008 176.600 -0.676 0.000 0.943 343 K CA -1.978 54.025 56.287 -0.475 0.000 0.808 343 K CB 1.983 34.396 32.500 -0.145 0.000 1.142 343 K HN 0.357 nan 8.250 nan 0.000 0.426 344 P HA 0.075 nan 4.420 nan 0.000 0.274 344 P C -0.737 176.506 177.300 -0.095 0.000 1.246 344 P CA -0.275 62.701 63.100 -0.206 0.000 0.795 344 P CB 0.498 32.244 31.700 0.078 0.000 1.006 345 D N 0.098 120.487 120.400 -0.019 0.000 2.423 345 D HA 0.105 4.857 4.640 0.187 0.000 0.238 345 D C 1.707 177.989 176.300 -0.029 0.000 1.142 345 D CA 0.273 54.261 54.000 -0.020 0.000 0.884 345 D CB 0.153 40.957 40.800 0.007 0.000 1.199 345 D HN 0.538 nan 8.370 nan 0.000 0.438 346 E N 1.667 121.844 120.200 -0.037 0.000 2.267 346 E HA -0.226 4.237 4.350 0.187 0.000 0.197 346 E C 1.224 177.790 176.600 -0.057 0.000 0.998 346 E CA 1.698 58.071 56.400 -0.045 0.000 0.830 346 E CB -1.158 28.519 29.700 -0.038 0.000 0.751 346 E HN 0.765 nan 8.360 nan 0.000 0.491 347 N N -0.640 118.032 118.700 -0.048 0.000 2.336 347 N HA -0.019 4.833 4.740 0.187 0.000 0.189 347 N C 0.396 175.853 175.510 -0.089 0.000 1.113 347 N CA 0.169 53.181 53.050 -0.063 0.000 0.858 347 N CB 0.368 38.835 38.487 -0.034 0.000 0.970 347 N HN 0.140 nan 8.380 nan 0.000 0.471 348 D N 1.844 122.205 120.400 -0.065 0.000 2.344 348 D HA -0.012 4.740 4.640 0.187 0.000 0.253 348 D C 1.180 177.351 176.300 -0.215 0.000 1.255 348 D CA -0.276 53.687 54.000 -0.061 0.000 0.894 348 D CB 1.581 42.419 40.800 0.064 0.000 1.067 348 D HN 0.162 nan 8.370 nan 0.000 0.492 349 V N 2.063 121.706 119.914 -0.453 0.000 3.649 349 V HA 0.153 4.385 4.120 0.187 0.000 0.275 349 V C 1.015 176.691 176.094 -0.697 0.000 1.281 349 V CA 0.355 62.264 62.300 -0.652 0.000 1.143 349 V CB -0.891 30.399 31.823 -0.887 0.000 0.892 349 V HN 0.286 nan 8.190 nan 0.000 0.441 350 F N 0.512 120.219 119.950 -0.404 0.000 2.622 350 F HA 0.432 5.072 4.527 0.187 0.000 0.288 350 F C 1.203 176.600 175.800 -0.671 0.000 1.120 350 F CA -0.183 57.450 58.000 -0.612 0.000 1.423 350 F CB -0.090 38.350 39.000 -0.934 0.000 1.127 350 F HN 0.316 nan 8.300 nan 0.000 0.588 351 H N -0.582 118.466 119.070 -0.037 0.000 2.679 351 H HA 0.669 5.337 4.556 0.186 0.000 0.367 351 H C -0.730 174.647 175.328 0.083 0.000 1.162 351 H CA -0.913 55.085 56.048 -0.083 0.000 1.181 351 H CB 1.955 31.538 29.762 -0.297 0.000 1.693 351 H HN -0.197 nan 8.280 nan 0.000 0.538 352 L N 0.723 122.141 121.223 0.324 0.000 2.319 352 L HA 0.314 4.766 4.340 0.187 0.000 0.267 352 L C 0.305 177.390 176.870 0.360 0.000 1.011 352 L CA -0.918 54.069 54.840 0.245 0.000 0.818 352 L CB 1.902 44.056 42.059 0.158 0.000 1.316 352 L HN 0.642 nan 8.230 nan 0.000 0.432 353 E N 1.754 122.076 120.200 0.203 0.000 2.414 353 E HA 0.017 4.479 4.350 0.187 0.000 0.263 353 E C -0.939 175.841 176.600 0.300 0.000 1.000 353 E CA -0.002 56.528 56.400 0.217 0.000 0.914 353 E CB 0.770 30.549 29.700 0.131 0.000 0.948 353 E HN 0.413 nan 8.360 nan 0.000 0.444 354 Q N 3.331 123.296 119.800 0.275 0.000 2.275 354 Q HA 0.248 4.700 4.340 0.187 0.000 0.258 354 Q C -1.779 174.079 176.000 -0.237 0.000 0.960 354 Q CA -0.566 55.277 55.803 0.067 0.000 0.801 354 Q CB 1.206 29.934 28.738 -0.017 0.000 1.302 354 Q HN 0.367 nan 8.270 nan 0.000 0.433 355 K N 3.236 123.357 120.400 -0.465 0.000 2.174 355 K HA 0.321 4.753 4.320 0.187 0.000 0.275 355 K C -0.278 175.982 176.600 -0.567 0.000 1.015 355 K CA -0.133 55.757 56.287 -0.661 0.000 0.933 355 K CB 0.715 32.628 32.500 -0.979 0.000 1.025 355 K HN 0.595 nan 8.250 nan 0.000 0.463 356 F N 0.812 120.585 119.950 -0.294 0.000 2.694 356 F HA 0.074 4.710 4.527 0.183 0.000 0.292 356 F C 0.203 176.049 175.800 0.076 0.000 1.121 356 F CA -0.019 57.936 58.000 -0.074 0.000 1.352 356 F CB 0.085 39.051 39.000 -0.055 0.000 1.107 356 F HN 0.648 nan 8.300 nan 0.000 0.597 357 Y N -0.854 119.534 120.300 0.146 0.000 2.865 357 Y HA -0.469 4.192 4.550 0.185 0.000 0.468 357 Y C 2.199 178.154 175.900 0.092 0.000 1.181 357 Y CA 1.042 59.197 58.100 0.092 0.000 2.588 357 Y CB -1.963 36.529 38.460 0.053 0.000 1.207 357 Y HN -0.027 nan 8.280 nan 0.000 0.626 358 S N 0.680 116.552 115.700 0.286 0.000 2.548 358 S HA 0.253 4.835 4.470 0.187 0.000 0.215 358 S C 0.369 175.045 174.600 0.126 0.000 0.976 358 S CA 0.198 58.492 58.200 0.157 0.000 0.908 358 S CB 0.031 63.298 63.200 0.112 0.000 0.781 358 S HN 0.303 nan 8.310 nan 0.000 0.519 359 I N 3.793 124.467 120.570 0.173 0.000 2.578 359 I HA 0.105 4.387 4.170 0.187 0.000 0.286 359 I C 0.760 176.898 176.117 0.035 0.000 1.126 359 I CA 0.161 61.538 61.300 0.129 0.000 1.380 359 I CB -0.461 37.674 38.000 0.224 0.000 1.408 359 I HN 0.266 nan 8.210 nan 0.000 0.532 360 K N 4.287 124.690 120.400 0.005 0.000 2.285 360 K HA 0.277 4.709 4.320 0.187 0.000 0.255 360 K C 0.371 176.904 176.600 -0.111 0.000 1.000 360 K CA -0.329 55.934 56.287 -0.040 0.000 0.887 360 K CB 0.443 32.929 32.500 -0.023 0.000 0.997 360 K HN 0.728 nan 8.250 nan 0.000 0.510 361 A N 0.740 123.478 122.820 -0.137 0.000 2.327 361 A HA 0.510 4.942 4.320 0.187 0.000 0.283 361 A C -0.356 177.130 177.584 -0.165 0.000 1.127 361 A CA -0.441 51.476 52.037 -0.200 0.000 0.810 361 A CB 0.663 19.538 19.000 -0.208 0.000 1.066 361 A HN 0.691 nan 8.150 nan 0.000 0.492 362 A N 1.221 123.937 122.820 -0.173 0.000 2.304 362 A HA 0.623 5.055 4.320 0.187 0.000 0.301 362 A C -0.651 176.901 177.584 -0.054 0.000 1.132 362 A CA -0.390 51.592 52.037 -0.093 0.000 0.819 362 A CB 0.134 19.073 19.000 -0.101 0.000 1.094 362 A HN 0.744 nan 8.150 nan 0.000 0.492 363 F N 3.297 123.200 119.950 -0.077 0.000 2.434 363 F HA 0.371 5.009 4.527 0.185 0.000 0.358 363 F C -2.056 173.690 175.800 -0.091 0.000 1.136 363 F CA -2.447 55.515 58.000 -0.063 0.000 1.157 363 F CB 0.810 39.790 39.000 -0.034 0.000 1.167 363 F HN 0.266 nan 8.300 nan 0.000 0.539 364 P HA 0.126 nan 4.420 nan 0.000 0.271 364 P C -0.813 176.505 177.300 0.029 0.000 1.216 364 P CA 0.012 63.154 63.100 0.072 0.000 0.771 364 P CB 0.642 32.378 31.700 0.061 0.000 0.864 365 T N 2.128 116.617 114.554 -0.107 0.000 2.786 365 T HA 0.362 4.824 4.350 0.187 0.000 0.283 365 T C -0.219 174.354 174.700 -0.213 0.000 0.992 365 T CA -0.383 61.584 62.100 -0.222 0.000 0.954 365 T CB 0.497 69.083 68.868 -0.470 0.000 0.934 365 T HN 0.088 nan 8.240 nan 0.000 0.440 366 S N 2.608 118.241 115.700 -0.112 0.000 2.429 366 S HA 0.716 5.298 4.470 0.187 0.000 0.302 366 S C -0.238 174.343 174.600 -0.031 0.000 1.115 366 S CA -0.607 57.562 58.200 -0.053 0.000 1.095 366 S CB 1.066 64.255 63.200 -0.018 0.000 0.987 366 S HN 0.708 nan 8.310 nan 0.000 0.474 367 S N 2.392 118.102 115.700 0.017 0.000 2.535 367 S HA 0.766 5.348 4.470 0.187 0.000 0.272 367 S C -0.687 173.969 174.600 0.093 0.000 1.149 367 S CA 0.096 58.344 58.200 0.080 0.000 0.888 367 S CB 1.276 64.584 63.200 0.180 0.000 1.110 367 S HN 1.466 nan 8.310 nan 0.000 0.463 368 G N 1.601 110.442 108.800 0.069 0.000 2.781 368 G HA2 0.460 4.532 3.960 0.187 0.000 0.468 368 G HA3 0.460 4.532 3.960 0.187 0.000 0.468 368 G C 0.826 175.736 174.900 0.017 0.000 1.186 368 G CA 0.347 45.480 45.100 0.055 0.000 1.220 368 G HN 2.162 nan 8.290 nan 0.000 0.564 369 G N -0.174 108.624 108.800 -0.002 0.000 2.176 369 G HA2 -0.150 3.922 3.960 0.187 0.000 0.252 369 G HA3 -0.150 3.922 3.960 0.187 0.000 0.252 369 G C 0.499 175.367 174.900 -0.054 0.000 1.024 369 G CA 0.627 45.712 45.100 -0.026 0.000 0.755 369 G HN 1.403 nan 8.290 nan 0.000 0.507 370 L N 0.397 121.569 121.223 -0.085 0.000 2.334 370 L HA 0.742 5.194 4.340 0.187 0.000 0.277 370 L C 0.817 177.568 176.870 -0.199 0.000 1.075 370 L CA -0.928 53.815 54.840 -0.162 0.000 0.804 370 L CB 1.065 43.058 42.059 -0.110 0.000 1.174 370 L HN 0.595 nan 8.230 nan 0.000 0.438 371 H N 0.421 119.343 119.070 -0.247 0.000 2.943 371 H HA 0.428 5.096 4.556 0.187 0.000 0.323 371 H C -2.560 172.685 175.328 -0.139 0.000 1.296 371 H CA -2.030 53.829 56.048 -0.316 0.000 1.155 371 H CB 0.467 29.862 29.762 -0.612 0.000 1.882 371 H HN 0.126 nan 8.280 nan 0.000 0.553 372 P HA -0.051 nan 4.420 nan 0.000 0.219 372 P C 1.312 178.605 177.300 -0.011 0.000 1.146 372 P CA 2.222 65.336 63.100 0.023 0.000 0.808 372 P CB -0.093 31.678 31.700 0.119 0.000 0.779 373 G N -0.538 108.320 108.800 0.096 0.000 2.985 373 G HA2 -0.099 3.973 3.960 0.187 0.000 0.209 373 G HA3 -0.099 3.973 3.960 0.187 0.000 0.209 373 G C 0.807 175.641 174.900 -0.111 0.000 1.165 373 G CA 0.140 45.186 45.100 -0.091 0.000 0.776 373 G HN 0.350 nan 8.290 nan 0.000 0.541 374 N N 0.128 118.565 118.700 -0.439 0.000 2.240 374 N HA 0.050 4.902 4.740 0.187 0.000 0.240 374 N C 1.345 176.725 175.510 -0.217 0.000 1.277 374 N CA -0.203 52.661 53.050 -0.310 0.000 0.873 374 N CB -0.511 37.700 38.487 -0.461 0.000 1.222 374 N HN 0.422 nan 8.380 nan 0.000 0.507 375 I N -3.114 117.351 120.570 -0.175 0.000 3.228 375 I HA 0.143 4.425 4.170 0.187 0.000 0.279 375 I C 2.188 178.264 176.117 -0.068 0.000 1.221 375 I CA 0.176 61.407 61.300 -0.116 0.000 1.458 375 I CB -0.040 37.890 38.000 -0.118 0.000 1.105 375 I HN -0.043 nan 8.210 nan 0.000 0.445 376 Q N 3.371 123.144 119.800 -0.044 0.000 2.012 376 Q HA -0.166 4.286 4.340 0.187 0.000 0.211 376 Q C -0.555 175.430 176.000 -0.025 0.000 1.009 376 Q CA 2.989 58.778 55.803 -0.024 0.000 0.866 376 Q CB -1.948 26.797 28.738 0.011 0.000 0.945 376 Q HN 0.319 nan 8.270 nan 0.000 0.414 377 P HA -0.112 nan 4.420 nan 0.000 0.218 377 P C 1.315 178.602 177.300 -0.022 0.000 1.149 377 P CA 1.340 64.428 63.100 -0.020 0.000 0.817 377 P CB -0.054 31.636 31.700 -0.017 0.000 0.785 378 V N -0.114 119.782 119.914 -0.029 0.000 2.270 378 V HA -0.222 4.011 4.120 0.187 0.000 0.245 378 V C 2.354 178.438 176.094 -0.016 0.000 1.043 378 V CA 1.674 63.959 62.300 -0.024 0.000 1.014 378 V CB -1.107 30.697 31.823 -0.032 0.000 0.645 378 V HN 0.046 nan 8.190 nan 0.000 0.447 379 I N 0.493 121.050 120.570 -0.020 0.000 2.361 379 I HA -0.198 4.085 4.170 0.187 0.000 0.251 379 I C 2.912 179.023 176.117 -0.011 0.000 1.133 379 I CA 1.583 62.875 61.300 -0.013 0.000 1.413 379 I CB -0.826 37.160 38.000 -0.022 0.000 1.073 379 I HN 0.499 nan 8.210 nan 0.000 0.424 380 E N 1.403 121.594 120.200 -0.016 0.000 2.047 380 E HA -0.138 4.324 4.350 0.187 0.000 0.191 380 E C 2.333 178.927 176.600 -0.010 0.000 0.987 380 E CA 1.533 57.925 56.400 -0.014 0.000 0.799 380 E CB -0.730 28.960 29.700 -0.016 0.000 0.752 380 E HN 0.603 nan 8.360 nan 0.000 0.449 381 A N -0.340 122.474 122.820 -0.010 0.000 1.970 381 A HA 0.282 4.715 4.320 0.187 0.000 0.216 381 A C 2.323 179.904 177.584 -0.005 0.000 1.170 381 A CA 1.258 53.289 52.037 -0.009 0.000 0.645 381 A CB 0.025 19.017 19.000 -0.014 0.000 0.816 381 A HN 0.408 nan 8.150 nan 0.000 0.447 382 L N -1.792 119.430 121.223 -0.001 0.000 2.556 382 L HA 0.356 4.808 4.340 0.187 0.000 0.226 382 L C 1.264 178.143 176.870 0.016 0.000 1.089 382 L CA 0.390 55.235 54.840 0.008 0.000 0.864 382 L CB -0.462 41.605 42.059 0.013 0.000 1.067 382 L HN 0.592 nan 8.230 nan 0.000 0.477 383 G N 0.741 109.549 108.800 0.013 0.000 2.685 383 G HA2 -0.271 3.801 3.960 0.187 0.000 0.387 383 G HA3 -0.271 3.801 3.960 0.187 0.000 0.387 383 G C 0.464 175.384 174.900 0.033 0.000 1.324 383 G CA -0.062 45.048 45.100 0.017 0.000 0.878 383 G HN 0.154 nan 8.290 nan 0.000 0.527 384 T N -3.139 111.438 114.554 0.039 0.000 3.065 384 T HA 0.237 4.699 4.350 0.187 0.000 0.252 384 T C 0.754 175.527 174.700 0.122 0.000 1.099 384 T CA 1.361 63.497 62.100 0.060 0.000 1.063 384 T CB 0.270 69.164 68.868 0.043 0.000 0.948 384 T HN 0.389 nan 8.240 nan 0.000 0.506 385 D N 2.684 123.151 120.400 0.112 0.000 2.688 385 D HA 0.355 5.107 4.640 0.187 0.000 0.228 385 D C 0.027 176.545 176.300 0.363 0.000 1.116 385 D CA -0.173 53.929 54.000 0.170 0.000 1.023 385 D CB -0.407 40.365 40.800 -0.046 0.000 1.100 385 D HN 0.723 nan 8.370 nan 0.000 0.487 386 I N -3.168 117.679 120.570 0.461 0.000 2.994 386 I HA 0.516 4.799 4.170 0.187 0.000 0.306 386 I C -0.730 175.407 176.117 0.034 0.000 1.195 386 I CA -1.287 60.202 61.300 0.315 0.000 1.001 386 I CB 2.023 40.099 38.000 0.127 0.000 1.244 386 I HN -0.386 nan 8.210 nan 0.000 0.437 387 V N 4.749 124.566 119.914 -0.162 0.000 2.407 387 V HA 0.409 4.641 4.120 0.187 0.000 0.278 387 V C 0.124 176.197 176.094 -0.035 0.000 1.037 387 V CA -0.388 61.774 62.300 -0.230 0.000 0.900 387 V CB 1.294 32.918 31.823 -0.332 0.000 0.983 387 V HN 0.469 nan 8.190 nan 0.000 0.459 388 L N 4.838 126.096 121.223 0.058 0.000 2.295 388 L HA 0.559 5.011 4.340 0.187 0.000 0.285 388 L C -0.074 176.893 176.870 0.162 0.000 1.035 388 L CA -0.248 54.646 54.840 0.090 0.000 0.806 388 L CB 1.517 43.629 42.059 0.088 0.000 1.214 388 L HN 0.544 nan 8.230 nan 0.000 0.426 389 Q N 4.101 123.975 119.800 0.124 0.000 2.330 389 Q HA 0.493 4.945 4.340 0.187 0.000 0.269 389 Q C -1.767 174.289 176.000 0.094 0.000 1.022 389 Q CA -0.757 55.126 55.803 0.134 0.000 0.796 389 Q CB 2.068 30.925 28.738 0.197 0.000 1.271 389 Q HN 0.439 nan 8.270 nan 0.000 0.450 390 L N 3.743 125.017 121.223 0.084 0.000 2.471 390 L HA 0.460 4.912 4.340 0.187 0.000 0.263 390 L C 0.814 177.705 176.870 0.036 0.000 0.985 390 L CA -0.167 54.713 54.840 0.066 0.000 0.868 390 L CB 1.803 43.925 42.059 0.106 0.000 1.203 390 L HN 0.797 nan 8.230 nan 0.000 0.429 391 G N 1.494 110.306 108.800 0.020 0.000 2.658 391 G HA2 0.073 4.145 3.960 0.187 0.000 0.217 391 G HA3 0.073 4.145 3.960 0.187 0.000 0.217 391 G C 1.286 176.191 174.900 0.007 0.000 1.319 391 G CA 0.657 45.768 45.100 0.018 0.000 0.885 391 G HN 0.688 nan 8.290 nan 0.000 0.553 392 G N 0.652 109.446 108.800 -0.010 0.000 2.450 392 G HA2 0.049 4.121 3.960 0.187 0.000 0.220 392 G HA3 0.049 4.121 3.960 0.187 0.000 0.220 392 G C 1.695 176.529 174.900 -0.109 0.000 1.130 392 G CA 1.394 46.483 45.100 -0.019 0.000 0.760 392 G HN 0.706 nan 8.290 nan 0.000 0.557 393 G N -0.644 108.015 108.800 -0.235 0.000 2.559 393 G HA2 0.075 4.147 3.960 0.187 0.000 0.216 393 G HA3 0.075 4.147 3.960 0.187 0.000 0.216 393 G C 1.537 176.382 174.900 -0.091 0.000 1.126 393 G CA 1.601 46.433 45.100 -0.447 0.000 0.778 393 G HN 0.419 nan 8.290 nan 0.000 0.543 394 T N 0.263 114.852 114.554 0.059 0.000 3.087 394 T HA 0.104 4.566 4.350 0.187 0.000 0.237 394 T C 1.982 176.798 174.700 0.193 0.000 0.990 394 T CA 0.028 62.224 62.100 0.160 0.000 1.160 394 T CB 0.007 68.950 68.868 0.125 0.000 0.923 394 T HN 0.048 nan 8.240 nan 0.000 0.442 395 L N 1.545 122.848 121.223 0.134 0.000 2.395 395 L HA 0.298 4.751 4.340 0.187 0.000 0.218 395 L C 2.472 179.459 176.870 0.194 0.000 1.130 395 L CA 0.961 55.872 54.840 0.119 0.000 0.826 395 L CB -0.830 41.260 42.059 0.051 0.000 0.941 395 L HN 0.360 nan 8.230 nan 0.000 0.451 396 G N -2.665 106.327 108.800 0.320 0.000 2.712 396 G HA2 -0.154 3.918 3.960 0.187 0.000 0.212 396 G HA3 -0.154 3.918 3.960 0.187 0.000 0.212 396 G C 0.719 175.848 174.900 0.383 0.000 1.142 396 G CA -0.215 45.148 45.100 0.438 0.000 0.789 396 G HN 0.337 nan 8.290 nan 0.000 0.535 397 H N 2.031 121.300 119.070 0.332 0.000 3.094 397 H HA 0.005 4.673 4.556 0.187 0.000 0.320 397 H C -1.011 174.278 175.328 -0.066 0.000 1.000 397 H CA -0.932 55.155 56.048 0.065 0.000 1.413 397 H CB 1.706 31.542 29.762 0.123 0.000 1.405 397 H HN 0.065 nan 8.280 nan 0.000 0.586 398 P HA -0.120 nan 4.420 nan 0.000 0.223 398 P C 0.315 177.649 177.300 0.057 0.000 1.144 398 P CA 1.103 64.125 63.100 -0.130 0.000 0.783 398 P CB 0.486 32.017 31.700 -0.282 0.000 0.771 399 D N -0.813 119.770 120.400 0.305 0.000 2.395 399 D HA 0.291 5.044 4.640 0.187 0.000 0.213 399 D C 1.154 177.497 176.300 0.071 0.000 1.110 399 D CA 0.502 54.598 54.000 0.160 0.000 0.835 399 D CB 0.817 41.704 40.800 0.146 0.000 0.965 399 D HN 0.154 nan 8.370 nan 0.000 0.505 400 G N 1.461 110.322 108.800 0.100 0.000 2.555 400 G HA2 -0.173 3.899 3.960 0.187 0.000 0.686 400 G HA3 -0.173 3.899 3.960 0.187 0.000 0.686 400 G C -2.327 172.574 174.900 0.001 0.000 1.275 400 G CA -0.930 44.190 45.100 0.034 0.000 0.871 400 G HN -0.190 nan 8.290 nan 0.000 0.603 401 P HA -0.086 nan 4.420 nan 0.000 0.214 401 P C 2.393 179.656 177.300 -0.062 0.000 1.163 401 P CA 3.180 66.270 63.100 -0.017 0.000 0.889 401 P CB -0.062 31.614 31.700 -0.040 0.000 0.790 402 A N -0.003 122.768 122.820 -0.082 0.000 1.873 402 A HA -0.232 4.200 4.320 0.187 0.000 0.218 402 A C 2.379 179.880 177.584 -0.139 0.000 1.193 402 A CA 2.732 54.709 52.037 -0.101 0.000 0.629 402 A CB -1.739 17.207 19.000 -0.090 0.000 0.826 402 A HN 0.212 nan 8.150 nan 0.000 0.447 403 A N -0.679 122.018 122.820 -0.206 0.000 1.883 403 A HA 0.081 4.513 4.320 0.187 0.000 0.217 403 A C 2.488 179.750 177.584 -0.536 0.000 1.186 403 A CA 2.130 53.937 52.037 -0.383 0.000 0.624 403 A CB -1.539 17.161 19.000 -0.501 0.000 0.822 403 A HN 0.864 nan 8.150 nan 0.000 0.444 404 G N -0.518 108.017 108.800 -0.442 0.000 2.440 404 G HA2 -0.055 4.017 3.960 0.187 0.000 0.218 404 G HA3 -0.055 4.017 3.960 0.187 0.000 0.218 404 G C 1.755 176.660 174.900 0.008 0.000 1.154 404 G CA 1.657 46.701 45.100 -0.093 0.000 0.767 404 G HN 0.849 nan 8.290 nan 0.000 0.552 405 A N 0.802 123.624 122.820 0.003 0.000 1.902 405 A HA -0.017 4.415 4.320 0.187 0.000 0.217 405 A C 2.462 180.047 177.584 0.001 0.000 1.181 405 A CA 1.637 53.728 52.037 0.090 0.000 0.623 405 A CB -0.381 18.658 19.000 0.065 0.000 0.818 405 A HN 0.373 nan 8.150 nan 0.000 0.443 406 R N -0.509 119.962 120.500 -0.047 0.000 2.096 406 R HA -0.058 4.394 4.340 0.187 0.000 0.235 406 R C 2.456 178.731 176.300 -0.042 0.000 1.127 406 R CA 1.114 57.187 56.100 -0.045 0.000 0.968 406 R CB -0.496 29.776 30.300 -0.046 0.000 0.861 406 R HN 0.510 nan 8.270 nan 0.000 0.440 407 A N 0.873 123.674 122.820 -0.033 0.000 1.933 407 A HA -0.120 4.312 4.320 0.187 0.000 0.218 407 A C 2.371 179.938 177.584 -0.028 0.000 1.175 407 A CA 1.421 53.484 52.037 0.044 0.000 0.628 407 A CB -0.479 18.643 19.000 0.202 0.000 0.814 407 A HN 0.111 nan 8.150 nan 0.000 0.444 408 V N 0.062 119.893 119.914 -0.138 0.000 2.307 408 V HA -0.199 4.033 4.120 0.187 0.000 0.245 408 V C 2.681 178.540 176.094 -0.391 0.000 1.045 408 V CA 1.880 63.968 62.300 -0.353 0.000 1.024 408 V CB -0.767 30.584 31.823 -0.786 0.000 0.651 408 V HN 0.443 nan 8.190 nan 0.000 0.449 409 R N 0.059 120.354 120.500 -0.341 0.000 2.120 409 R HA -0.148 4.305 4.340 0.187 0.000 0.234 409 R C 2.244 178.455 176.300 -0.149 0.000 1.123 409 R CA 1.335 57.305 56.100 -0.217 0.000 0.975 409 R CB -0.596 29.641 30.300 -0.104 0.000 0.866 409 R HN 0.645 nan 8.270 nan 0.000 0.446 410 Q N -0.165 119.572 119.800 -0.106 0.000 2.046 410 Q HA -0.040 4.412 4.340 0.187 0.000 0.200 410 Q C 2.181 178.063 176.000 -0.198 0.000 0.975 410 Q CA 1.594 57.351 55.803 -0.077 0.000 0.836 410 Q CB -0.211 28.534 28.738 0.011 0.000 0.896 410 Q HN 0.334 nan 8.270 nan 0.000 0.428 411 A N 0.996 123.723 122.820 -0.155 0.000 1.940 411 A HA -0.198 4.234 4.320 0.187 0.000 0.219 411 A C 2.024 179.466 177.584 -0.237 0.000 1.176 411 A CA 1.291 53.221 52.037 -0.178 0.000 0.631 411 A CB -0.697 18.237 19.000 -0.111 0.000 0.814 411 A HN 0.327 nan 8.150 nan 0.000 0.446 412 I N -0.424 120.013 120.570 -0.221 0.000 2.315 412 I HA -0.200 4.082 4.170 0.187 0.000 0.248 412 I C 1.864 177.854 176.117 -0.211 0.000 1.117 412 I CA 1.249 62.435 61.300 -0.190 0.000 1.404 412 I CB -0.509 37.393 38.000 -0.163 0.000 1.071 412 I HN 0.242 nan 8.210 nan 0.000 0.419 413 D N 1.392 121.639 120.400 -0.254 0.000 2.092 413 D HA -0.180 4.572 4.640 0.187 0.000 0.193 413 D C 2.282 178.318 176.300 -0.440 0.000 0.994 413 D CA 1.777 55.614 54.000 -0.272 0.000 0.828 413 D CB -0.241 40.435 40.800 -0.206 0.000 0.963 413 D HN 0.328 nan 8.370 nan 0.000 0.450 414 A N 0.875 123.190 122.820 -0.842 0.000 1.883 414 A HA -0.163 4.269 4.320 0.187 0.000 0.217 414 A C 2.438 179.804 177.584 -0.363 0.000 1.186 414 A CA 1.123 52.637 52.037 -0.871 0.000 0.624 414 A CB -0.815 17.523 19.000 -1.103 0.000 0.822 414 A HN 0.233 nan 8.150 nan 0.000 0.444 415 I N -0.719 119.686 120.570 -0.275 0.000 2.264 415 I HA -0.274 4.008 4.170 0.187 0.000 0.248 415 I C 2.429 178.476 176.117 -0.116 0.000 1.111 415 I CA 1.159 62.368 61.300 -0.152 0.000 1.382 415 I CB -0.369 37.558 38.000 -0.121 0.000 1.060 415 I HN 0.283 nan 8.210 nan 0.000 0.418 416 M N -0.200 119.324 119.600 -0.127 0.000 2.394 416 M HA -0.135 4.457 4.480 0.187 0.000 0.264 416 M C 1.781 178.040 176.300 -0.067 0.000 1.073 416 M CA 1.542 56.794 55.300 -0.080 0.000 1.111 416 M CB -0.742 31.817 32.600 -0.070 0.000 1.401 416 M HN 0.354 nan 8.290 nan 0.000 0.448 417 Q N -0.700 119.043 119.800 -0.094 0.000 2.319 417 Q HA 0.257 4.709 4.340 0.187 0.000 0.202 417 Q C 0.966 176.942 176.000 -0.039 0.000 0.896 417 Q CA 0.309 56.080 55.803 -0.054 0.000 0.942 417 Q CB 0.472 29.184 28.738 -0.043 0.000 1.083 417 Q HN 0.662 nan 8.270 nan 0.000 0.510 418 G N 1.792 110.559 108.800 -0.054 0.000 2.179 418 G HA2 -0.277 3.795 3.960 0.187 0.000 0.257 418 G HA3 -0.277 3.795 3.960 0.187 0.000 0.257 418 G C 0.058 174.945 174.900 -0.021 0.000 1.010 418 G CA 0.060 45.140 45.100 -0.033 0.000 0.736 418 G HN 0.347 nan 8.290 nan 0.000 0.513 419 I N 1.230 121.777 120.570 -0.038 0.000 2.331 419 I HA 0.285 4.567 4.170 0.187 0.000 0.292 419 I C -1.933 174.186 176.117 0.003 0.000 0.998 419 I CA -2.491 58.817 61.300 0.012 0.000 1.267 419 I CB 1.537 39.589 38.000 0.088 0.000 1.386 419 I HN -0.163 nan 8.210 nan 0.000 0.476 420 P HA 0.026 nan 4.420 nan 0.000 0.264 420 P C 0.535 177.899 177.300 0.105 0.000 1.193 420 P CA -0.241 62.890 63.100 0.052 0.000 0.763 420 P CB 0.539 32.269 31.700 0.050 0.000 0.810 421 L N 2.730 124.021 121.223 0.113 0.000 2.129 421 L HA -0.222 4.230 4.340 0.187 0.000 0.212 421 L C 1.492 178.481 176.870 0.198 0.000 1.087 421 L CA 1.963 56.900 54.840 0.161 0.000 0.757 421 L CB -1.191 40.972 42.059 0.174 0.000 0.896 421 L HN 0.357 nan 8.230 nan 0.000 0.434 422 D N -0.963 119.548 120.400 0.186 0.000 2.144 422 D HA -0.210 4.542 4.640 0.187 0.000 0.199 422 D C 2.137 178.514 176.300 0.129 0.000 0.984 422 D CA 1.220 55.315 54.000 0.158 0.000 0.834 422 D CB -0.050 40.824 40.800 0.124 0.000 0.955 422 D HN 0.493 nan 8.370 nan 0.000 0.465 423 E N -1.044 119.236 120.200 0.134 0.000 2.122 423 E HA -0.150 4.312 4.350 0.187 0.000 0.190 423 E C 1.665 178.364 176.600 0.165 0.000 0.977 423 E CA 0.239 56.713 56.400 0.123 0.000 0.820 423 E CB -0.062 29.704 29.700 0.110 0.000 0.770 423 E HN 0.297 nan 8.360 nan 0.000 0.462 424 Y N 0.611 120.956 120.300 0.075 0.000 2.293 424 Y HA -0.040 4.622 4.550 0.187 0.000 0.291 424 Y C 2.069 178.083 175.900 0.190 0.000 1.137 424 Y CA 1.419 59.583 58.100 0.106 0.000 1.202 424 Y CB -0.186 38.275 38.460 0.002 0.000 0.990 424 Y HN 0.161 nan 8.280 nan 0.000 0.537 425 A N -0.166 122.791 122.820 0.229 0.000 2.121 425 A HA -0.153 4.279 4.320 0.187 0.000 0.218 425 A C 2.089 179.728 177.584 0.092 0.000 1.154 425 A CA 1.377 53.514 52.037 0.167 0.000 0.679 425 A CB -0.467 18.613 19.000 0.133 0.000 0.795 425 A HN 0.472 nan 8.150 nan 0.000 0.458 426 K N -0.440 119.996 120.400 0.059 0.000 2.283 426 K HA -0.065 4.367 4.320 0.187 0.000 0.202 426 K C 1.127 177.695 176.600 -0.053 0.000 1.048 426 K CA 1.497 57.788 56.287 0.007 0.000 0.948 426 K CB -0.079 32.426 32.500 0.009 0.000 0.742 426 K HN 0.664 nan 8.250 nan 0.000 0.458 427 T N -2.701 111.788 114.554 -0.108 0.000 3.182 427 T HA 0.164 4.626 4.350 0.187 0.000 0.277 427 T C -0.420 173.926 174.700 -0.590 0.000 1.013 427 T CA -0.609 61.308 62.100 -0.305 0.000 0.900 427 T CB -0.087 68.556 68.868 -0.375 0.000 1.098 427 T HN 0.034 nan 8.240 nan 0.000 0.543 428 H N 0.043 119.032 119.070 -0.135 0.000 3.108 428 H HA 0.570 5.238 4.556 0.187 0.000 0.301 428 H C 1.165 176.483 175.328 -0.017 0.000 1.139 428 H CA -0.322 55.675 56.048 -0.085 0.000 1.552 428 H CB 1.368 31.079 29.762 -0.086 0.000 1.663 428 H HN 0.112 nan 8.280 nan 0.000 0.517 429 K N 2.126 122.557 120.400 0.050 0.000 2.020 429 K HA -0.221 4.212 4.320 0.187 0.000 0.212 429 K C 1.714 178.375 176.600 0.101 0.000 1.050 429 K CA 2.230 58.546 56.287 0.049 0.000 0.929 429 K CB -0.472 32.039 32.500 0.017 0.000 0.714 429 K HN 0.610 nan 8.250 nan 0.000 0.443 430 E N 0.244 120.515 120.200 0.118 0.000 2.048 430 E HA -0.174 4.289 4.350 0.187 0.000 0.202 430 E C 2.027 178.788 176.600 0.268 0.000 1.021 430 E CA 1.395 57.903 56.400 0.179 0.000 0.825 430 E CB -0.454 29.281 29.700 0.059 0.000 0.756 430 E HN 0.391 nan 8.360 nan 0.000 0.454 431 L N 0.609 121.946 121.223 0.190 0.000 2.013 431 L HA -0.182 4.270 4.340 0.187 0.000 0.212 431 L C 2.109 179.049 176.870 0.116 0.000 1.073 431 L CA 2.328 57.266 54.840 0.163 0.000 0.753 431 L CB -1.033 41.128 42.059 0.170 0.000 0.890 431 L HN 0.153 nan 8.230 nan 0.000 0.432 432 A N -0.787 122.093 122.820 0.101 0.000 1.908 432 A HA -0.201 4.232 4.320 0.187 0.000 0.218 432 A C 2.325 179.900 177.584 -0.015 0.000 1.181 432 A CA 1.546 53.611 52.037 0.045 0.000 0.627 432 A CB -0.532 18.492 19.000 0.040 0.000 0.818 432 A HN 0.447 nan 8.150 nan 0.000 0.445 433 R N -0.522 119.972 120.500 -0.010 0.000 2.148 433 R HA -0.005 4.448 4.340 0.187 0.000 0.227 433 R C 2.288 178.363 176.300 -0.374 0.000 1.103 433 R CA 1.215 57.233 56.100 -0.137 0.000 0.983 433 R CB -0.798 29.488 30.300 -0.023 0.000 0.874 433 R HN 0.557 nan 8.270 nan 0.000 0.451 434 A N 0.905 123.572 122.820 -0.255 0.000 1.874 434 A HA -0.012 4.420 4.320 0.187 0.000 0.214 434 A C 2.279 179.768 177.584 -0.158 0.000 1.189 434 A CA 0.606 52.478 52.037 -0.274 0.000 0.615 434 A CB -0.411 18.682 19.000 0.155 0.000 0.830 434 A HN 0.156 nan 8.150 nan 0.000 0.443 435 L N -0.444 120.741 121.223 -0.065 0.000 2.131 435 L HA -0.195 4.257 4.340 0.187 0.000 0.210 435 L C 2.574 179.372 176.870 -0.120 0.000 1.092 435 L CA 1.687 56.484 54.840 -0.072 0.000 0.759 435 L CB -0.465 41.566 42.059 -0.046 0.000 0.903 435 L HN 0.621 nan 8.230 nan 0.000 0.435 436 E N 0.778 120.878 120.200 -0.167 0.000 2.110 436 E HA -0.281 4.182 4.350 0.187 0.000 0.193 436 E C 2.215 178.656 176.600 -0.264 0.000 0.988 436 E CA 1.370 57.663 56.400 -0.179 0.000 0.804 436 E CB 0.157 29.751 29.700 -0.177 0.000 0.745 436 E HN 0.361 nan 8.360 nan 0.000 0.458 437 K N -0.797 119.326 120.400 -0.462 0.000 2.128 437 K HA -0.052 4.380 4.320 0.187 0.000 0.202 437 K C 1.252 177.506 176.600 -0.576 0.000 1.050 437 K CA 0.946 56.832 56.287 -0.668 0.000 0.966 437 K CB 0.151 31.934 32.500 -1.195 0.000 0.759 437 K HN 0.226 nan 8.250 nan 0.000 0.454 438 W N 0.910 122.054 121.300 -0.260 0.000 2.998 438 W HA 0.296 5.069 4.660 0.189 0.000 0.336 438 W C 1.060 177.415 176.519 -0.274 0.000 1.112 438 W CA 0.289 57.402 57.345 -0.386 0.000 1.682 438 W CB -0.387 28.562 29.460 -0.851 0.000 1.065 438 W HN 0.392 nan 8.180 nan 0.000 0.570 439 G N 2.122 110.919 108.800 -0.006 0.000 2.672 439 G HA2 -0.370 3.703 3.960 0.187 0.000 0.324 439 G HA3 -0.370 3.703 3.960 0.187 0.000 0.324 439 G C 0.045 174.943 174.900 -0.004 0.000 1.286 439 G CA 1.534 46.645 45.100 0.019 0.000 1.004 439 G HN 0.486 nan 8.290 nan 0.000 0.548 440 H N -0.945 118.251 119.070 0.210 0.000 2.492 440 H HA 0.528 5.196 4.556 0.187 0.000 0.264 440 H C 0.559 176.029 175.328 0.237 0.000 1.150 440 H CA -0.144 56.053 56.048 0.248 0.000 0.962 440 H CB 0.511 30.345 29.762 0.121 0.000 1.766 440 H HN 0.363 nan 8.280 nan 0.000 0.589 441 V N 1.146 121.264 119.914 0.341 0.000 2.924 441 V HA 0.035 4.267 4.120 0.187 0.000 0.305 441 V C 0.775 177.032 176.094 0.273 0.000 1.073 441 V CA 0.198 62.644 62.300 0.244 0.000 1.098 441 V CB 1.399 33.319 31.823 0.161 0.000 1.000 441 V HN 0.361 nan 8.190 nan 0.000 0.484 442 T N 6.131 120.778 114.554 0.154 0.000 2.781 442 T HA 0.359 4.821 4.350 0.187 0.000 0.305 442 T C -2.313 172.439 174.700 0.085 0.000 1.001 442 T CA -0.801 61.362 62.100 0.105 0.000 0.950 442 T CB 0.971 69.877 68.868 0.064 0.000 0.955 442 T HN 0.512 nan 8.240 nan 0.000 0.471 443 P HA 0.403 nan 4.420 nan 0.000 0.269 443 P C -0.665 176.661 177.300 0.042 0.000 1.215 443 P CA -0.319 62.815 63.100 0.055 0.000 0.780 443 P CB 0.658 32.379 31.700 0.035 0.000 0.898 444 V N 0.000 119.937 119.914 0.038 0.000 2.409 444 V HA 0.000 4.232 4.120 0.187 0.000 0.244 444 V CA 0.000 62.320 62.300 0.033 0.000 1.235 444 V CB 0.000 31.843 31.823 0.033 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556