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 3m8d_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLVXTANRFE QPRSTVLAPT TVVTRQDIDR WQSTSVNDVL RRLPGVDITQ DATA SEQUENCE NGGSGQLSSI FIRGTNASHV LVLIDGVRLN LAGVSGSADL SQFPIALVQR DATA SEQUENCE VEYIRGPRSA VYGSDAIGGV VNIITTRDEP GTEISAGWGS NSYQNYDVST DATA SEQUENCE QQQLGDKTRV TLLGDYAHTH GYDVVAYGNT GTQAQTDNDG FLSKTLYGAL DATA SEQUENCE EHNFTDAWSG FVRGYGYDNR TNYDAYYSPG SPLLDTRKLY SQSWDAGLRY DATA SEQUENCE NGELIKSQLI TSYSHSKDYN YDPHYGRYDS SATLDEMKQY TVQWANNVIV DATA SEQUENCE GHGSIGAGVD WQKQTTTPXX XXXEDGYDQR NTGIYLTGLQ QVGDFTFEGA DATA SEQUENCE ARSDDNSQFG RHGTWQTSAG WEFIEGYRFI ASYGTSYKAP NLGQLYGFYG DATA SEQUENCE NPNLDPEKSK QWEGAFEGLT AGVNWRISGY RNDVSDLIDY DDHTLKYYNE DATA SEQUENCE GKARIKGVEA TANFDTGPLT HTVSYDYVDA RNAITDTPLL RRAKQQVKYQ DATA SEQUENCE LDWQLYDFDW GITYQYLGTR YDKDYSSYPY QTVKMGGVSL WDLAVAYPVT DATA SEQUENCE SHLTVRGKIA NLFDKDYETV YGYQTAGREY TLSGSYTF 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.698 174.700 -0.004 0.000 1.109 7 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 7 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 8 L N 2.141 123.363 121.223 -0.002 0.000 2.360 8 L HA 0.900 5.231 4.340 -0.015 0.000 0.271 8 L C 0.546 177.421 176.870 0.008 0.000 1.057 8 L CA -1.090 53.753 54.840 0.006 0.000 0.803 8 L CB 1.554 43.618 42.059 0.009 0.000 1.207 8 L HN 0.845 nan 8.230 nan 0.000 0.445 12 A N 2.755 125.628 122.820 0.089 0.000 1.897 12 A HA 0.028 4.339 4.320 -0.015 0.000 0.215 12 A C 1.621 179.218 177.584 0.023 0.000 1.181 12 A CA 1.980 54.054 52.037 0.062 0.000 0.620 12 A CB -0.349 18.672 19.000 0.035 0.000 0.821 12 A HN 0.565 nan 8.150 nan 0.000 0.443 13 N N -2.941 115.786 118.700 0.045 0.000 2.305 13 N HA 0.157 4.888 4.740 -0.015 0.000 0.248 13 N C 0.328 175.891 175.510 0.089 0.000 1.290 13 N CA 0.165 53.240 53.050 0.043 0.000 0.873 13 N CB 0.104 38.662 38.487 0.120 0.000 1.261 13 N HN 0.437 nan 8.380 nan 0.000 0.504 14 R N -1.889 118.617 120.500 0.010 0.000 3.749 14 R HA -0.170 4.161 4.340 -0.015 0.000 0.476 14 R C -1.066 174.999 176.300 -0.392 0.000 0.814 14 R CA 1.423 57.438 56.100 -0.143 0.000 1.494 14 R CB -1.670 28.498 30.300 -0.219 0.000 2.164 14 R HN 0.246 nan 8.270 nan 0.000 0.473 15 F N 0.518 120.506 119.950 0.062 0.000 2.561 15 F HA 0.412 4.930 4.527 -0.015 0.000 0.321 15 F C 0.986 176.806 175.800 0.034 0.000 1.065 15 F CA -0.239 57.790 58.000 0.049 0.000 0.934 15 F CB 0.994 40.017 39.000 0.039 0.000 1.215 15 F HN 0.022 nan 8.300 nan 0.000 0.471 16 E N 2.207 122.535 120.200 0.214 0.000 2.729 16 E HA 0.265 4.606 4.350 -0.015 0.000 0.246 16 E C -0.493 176.169 176.600 0.103 0.000 0.984 16 E CA -0.034 56.438 56.400 0.120 0.000 0.951 16 E CB -0.500 29.256 29.700 0.093 0.000 0.914 16 E HN 0.570 nan 8.360 nan 0.000 0.509 17 Q N 0.982 120.825 119.800 0.072 0.000 2.456 17 Q HA 0.709 5.040 4.340 -0.015 0.000 0.284 17 Q C -2.880 173.140 176.000 0.032 0.000 1.061 17 Q CA -2.406 53.429 55.803 0.052 0.000 0.799 17 Q CB 2.239 31.012 28.738 0.059 0.000 1.445 17 Q HN 0.309 nan 8.270 nan 0.000 0.411 18 P HA 0.142 nan 4.420 nan 0.000 0.275 18 P C -0.093 177.210 177.300 0.006 0.000 1.227 18 P CA -0.235 62.871 63.100 0.010 0.000 0.781 18 P CB 0.775 32.479 31.700 0.006 0.000 0.906 19 R N 1.429 121.928 120.500 -0.002 0.000 2.105 19 R HA -0.131 4.200 4.340 -0.015 0.000 0.239 19 R C 2.155 178.443 176.300 -0.021 0.000 1.135 19 R CA 2.114 58.207 56.100 -0.010 0.000 0.967 19 R CB -0.674 29.617 30.300 -0.014 0.000 0.861 19 R HN 0.644 nan 8.270 nan 0.000 0.442 20 S N -0.588 115.096 115.700 -0.026 0.000 2.419 20 S HA -0.121 4.340 4.470 -0.015 0.000 0.233 20 S C 1.844 176.427 174.600 -0.029 0.000 1.016 20 S CA 1.638 59.815 58.200 -0.039 0.000 0.974 20 S CB -0.179 62.995 63.200 -0.043 0.000 0.786 20 S HN 0.155 nan 8.310 nan 0.000 0.492 21 T N 1.370 115.918 114.554 -0.010 0.000 3.023 21 T HA 0.210 4.551 4.350 -0.015 0.000 0.266 21 T C 0.325 175.027 174.700 0.004 0.000 1.093 21 T CA 0.405 62.507 62.100 0.004 0.000 1.129 21 T CB -0.169 68.711 68.868 0.020 0.000 0.899 21 T HN 0.250 nan 8.240 nan 0.000 0.491 22 V N 3.175 123.086 119.914 -0.005 0.000 2.389 22 V HA 0.214 4.325 4.120 -0.015 0.000 0.264 22 V C 1.261 177.340 176.094 -0.025 0.000 1.049 22 V CA -0.044 62.251 62.300 -0.009 0.000 0.932 22 V CB 0.894 32.709 31.823 -0.012 0.000 1.011 22 V HN 0.413 nan 8.190 nan 0.000 0.475 23 L N 3.798 125.007 121.223 -0.023 0.000 2.201 23 L HA 0.059 4.391 4.340 -0.015 0.000 0.212 23 L C 1.666 178.505 176.870 -0.051 0.000 1.105 23 L CA 0.834 55.651 54.840 -0.038 0.000 0.775 23 L CB -0.173 41.869 42.059 -0.029 0.000 0.913 23 L HN 0.755 nan 8.230 nan 0.000 0.440 24 A N 0.435 123.222 122.820 -0.056 0.000 2.407 24 A HA 0.373 4.684 4.320 -0.015 0.000 0.248 24 A C -2.214 175.317 177.584 -0.089 0.000 1.082 24 A CA -1.144 50.847 52.037 -0.078 0.000 0.785 24 A CB -0.372 18.575 19.000 -0.090 0.000 1.020 24 A HN -0.063 nan 8.150 nan 0.000 0.489 25 P HA 0.325 nan 4.420 nan 0.000 0.271 25 P C -0.514 176.681 177.300 -0.175 0.000 1.216 25 P CA 0.293 63.325 63.100 -0.113 0.000 0.776 25 P CB 0.841 32.480 31.700 -0.101 0.000 0.881 26 T N 1.466 115.937 114.554 -0.138 0.000 2.933 26 T HA 0.555 4.896 4.350 -0.015 0.000 0.305 26 T C -0.855 173.803 174.700 -0.070 0.000 1.092 26 T CA -0.468 61.552 62.100 -0.133 0.000 1.008 26 T CB 1.481 70.305 68.868 -0.074 0.000 1.102 26 T HN 0.210 nan 8.240 nan 0.000 0.469 27 T N 1.727 116.263 114.554 -0.029 0.000 2.886 27 T HA 0.659 5.000 4.350 -0.015 0.000 0.292 27 T C -0.942 173.823 174.700 0.109 0.000 1.012 27 T CA -0.615 61.535 62.100 0.083 0.000 0.982 27 T CB 1.707 70.703 68.868 0.212 0.000 1.018 27 T HN 0.400 nan 8.240 nan 0.000 0.451 28 V N 3.117 123.085 119.914 0.089 0.000 2.483 28 V HA 0.501 4.612 4.120 -0.015 0.000 0.297 28 V C -0.488 175.642 176.094 0.059 0.000 1.027 28 V CA -0.717 61.619 62.300 0.060 0.000 0.855 28 V CB 1.936 33.773 31.823 0.024 0.000 0.995 28 V HN 0.758 nan 8.190 nan 0.000 0.424 29 V N 4.470 124.412 119.914 0.046 0.000 2.435 29 V HA 0.592 4.703 4.120 -0.015 0.000 0.290 29 V C 0.549 176.598 176.094 -0.076 0.000 1.030 29 V CA -0.323 61.976 62.300 -0.002 0.000 0.881 29 V CB 2.009 33.868 31.823 0.061 0.000 0.983 29 V HN 1.015 nan 8.190 nan 0.000 0.445 30 T N 1.931 116.395 114.554 -0.150 0.000 2.923 30 T HA 0.443 4.784 4.350 -0.015 0.000 0.281 30 T C 0.922 175.504 174.700 -0.198 0.000 0.995 30 T CA -0.590 61.420 62.100 -0.149 0.000 0.985 30 T CB 1.651 70.433 68.868 -0.144 0.000 1.114 30 T HN 0.393 nan 8.240 nan 0.000 0.548 31 R N 0.214 120.618 120.500 -0.160 0.000 2.096 31 R HA -0.077 4.254 4.340 -0.015 0.000 0.235 31 R C 2.530 178.706 176.300 -0.208 0.000 1.127 31 R CA 2.046 58.048 56.100 -0.163 0.000 0.968 31 R CB -1.111 29.113 30.300 -0.126 0.000 0.861 31 R HN 0.891 nan 8.270 nan 0.000 0.440 32 Q N 0.051 119.725 119.800 -0.209 0.000 2.096 32 Q HA -0.194 4.137 4.340 -0.015 0.000 0.204 32 Q C 1.115 176.900 176.000 -0.358 0.000 0.982 32 Q CA 2.170 57.836 55.803 -0.227 0.000 0.850 32 Q CB -0.119 28.509 28.738 -0.183 0.000 0.901 32 Q HN 0.362 nan 8.270 nan 0.000 0.422 33 D N 0.409 120.508 120.400 -0.501 0.000 2.092 33 D HA -0.183 4.448 4.640 -0.015 0.000 0.193 33 D C 1.981 177.603 176.300 -1.130 0.000 0.994 33 D CA 1.516 54.922 54.000 -0.990 0.000 0.828 33 D CB -0.240 39.851 40.800 -1.182 0.000 0.963 33 D HN 0.403 nan 8.370 nan 0.000 0.450 34 I N 1.348 121.534 120.570 -0.640 0.000 2.179 34 I HA -0.243 3.918 4.170 -0.015 0.000 0.242 34 I C 1.917 177.930 176.117 -0.174 0.000 1.088 34 I CA 1.056 62.183 61.300 -0.287 0.000 1.357 34 I CB -0.295 37.622 38.000 -0.139 0.000 1.051 34 I HN -0.118 nan 8.210 nan 0.000 0.409 35 D N 0.906 121.192 120.400 -0.191 0.000 2.123 35 D HA -0.169 4.462 4.640 -0.015 0.000 0.196 35 D C 2.331 178.568 176.300 -0.106 0.000 0.992 35 D CA 1.284 55.212 54.000 -0.118 0.000 0.833 35 D CB -0.283 40.447 40.800 -0.116 0.000 0.954 35 D HN 0.312 nan 8.370 nan 0.000 0.455 36 R N -0.269 120.115 120.500 -0.193 0.000 2.092 36 R HA -0.094 4.237 4.340 -0.015 0.000 0.231 36 R C 2.238 178.570 176.300 0.052 0.000 1.119 36 R CA 0.874 56.902 56.100 -0.120 0.000 0.970 36 R CB -0.161 30.027 30.300 -0.188 0.000 0.864 36 R HN 0.289 nan 8.270 nan 0.000 0.440 37 W N 0.983 122.266 121.300 -0.028 0.000 2.465 37 W HA -0.029 4.621 4.660 -0.016 0.000 0.268 37 W C 0.501 177.009 176.519 -0.019 0.000 1.242 37 W CA 0.345 57.678 57.345 -0.020 0.000 1.248 37 W CB -0.501 28.945 29.460 -0.023 0.000 1.118 37 W HN 0.264 nan 8.180 nan 0.000 0.587 38 Q N -0.373 119.521 119.800 0.156 0.000 2.475 38 Q HA -0.174 4.157 4.340 -0.015 0.000 0.280 38 Q C 0.084 176.133 176.000 0.082 0.000 1.234 38 Q CA 0.488 56.345 55.803 0.090 0.000 0.873 38 Q CB -2.167 26.616 28.738 0.075 0.000 1.256 38 Q HN -0.058 nan 8.270 nan 0.000 0.475 39 S N 0.816 116.586 115.700 0.118 0.000 2.516 39 S HA 0.151 4.612 4.470 -0.015 0.000 0.282 39 S C 1.277 175.895 174.600 0.030 0.000 1.286 39 S CA 0.461 58.713 58.200 0.087 0.000 1.066 39 S CB 0.860 64.147 63.200 0.146 0.000 0.884 39 S HN 0.454 nan 8.310 nan 0.000 0.491 40 T N -0.720 113.823 114.554 -0.019 0.000 3.186 40 T HA 0.359 4.700 4.350 -0.015 0.000 0.257 40 T C 0.337 175.029 174.700 -0.013 0.000 1.029 40 T CA -0.073 62.010 62.100 -0.029 0.000 0.916 40 T CB -0.355 68.426 68.868 -0.145 0.000 1.041 40 T HN 0.580 nan 8.240 nan 0.000 0.562 41 S N -1.055 114.638 115.700 -0.012 0.000 2.615 41 S HA 0.489 4.950 4.470 -0.015 0.000 0.269 41 S C 0.507 175.102 174.600 -0.009 0.000 1.161 41 S CA -0.428 57.763 58.200 -0.015 0.000 0.817 41 S CB 1.241 64.412 63.200 -0.048 0.000 1.131 41 S HN -0.090 nan 8.310 nan 0.000 0.467 42 V N 1.949 121.855 119.914 -0.012 0.000 2.591 42 V HA -0.073 4.038 4.120 -0.015 0.000 0.249 42 V C 2.374 178.433 176.094 -0.059 0.000 1.053 42 V CA 1.638 63.924 62.300 -0.024 0.000 1.068 42 V CB -1.151 30.654 31.823 -0.031 0.000 0.689 42 V HN 0.824 nan 8.190 nan 0.000 0.462 43 N N 0.853 119.511 118.700 -0.072 0.000 2.036 43 N HA -0.237 4.494 4.740 -0.015 0.000 0.195 43 N C 1.714 177.176 175.510 -0.080 0.000 1.037 43 N CA 2.173 55.170 53.050 -0.088 0.000 0.855 43 N CB -0.463 37.969 38.487 -0.091 0.000 1.033 43 N HN 0.612 nan 8.380 nan 0.000 0.423 44 D N 0.281 120.645 120.400 -0.060 0.000 2.218 44 D HA -0.071 4.560 4.640 -0.015 0.000 0.204 44 D C 1.828 178.093 176.300 -0.058 0.000 0.976 44 D CA 0.436 54.400 54.000 -0.061 0.000 0.853 44 D CB 0.249 41.027 40.800 -0.037 0.000 0.939 44 D HN -0.028 nan 8.370 nan 0.000 0.481 45 V N 0.233 120.147 119.914 -0.000 0.000 2.283 45 V HA -0.184 3.927 4.120 -0.015 0.000 0.243 45 V C 2.566 178.636 176.094 -0.039 0.000 1.039 45 V CA 1.197 63.541 62.300 0.073 0.000 1.016 45 V CB -0.482 31.414 31.823 0.121 0.000 0.650 45 V HN 0.329 nan 8.190 nan 0.000 0.449 46 L N 0.557 121.726 121.223 -0.090 0.000 2.083 46 L HA -0.179 4.152 4.340 -0.015 0.000 0.209 46 L C 2.833 179.601 176.870 -0.170 0.000 1.083 46 L CA 1.961 56.700 54.840 -0.168 0.000 0.752 46 L CB -0.765 41.166 42.059 -0.213 0.000 0.899 46 L HN 0.456 nan 8.230 nan 0.000 0.433 47 R N 0.850 121.263 120.500 -0.145 0.000 2.200 47 R HA -0.195 4.136 4.340 -0.015 0.000 0.234 47 R C 1.861 178.072 176.300 -0.148 0.000 1.127 47 R CA 1.404 57.424 56.100 -0.133 0.000 0.989 47 R CB -0.394 29.832 30.300 -0.124 0.000 0.869 47 R HN 0.315 nan 8.270 nan 0.000 0.459 48 R N 0.492 120.875 120.500 -0.195 0.000 2.313 48 R HA 0.264 4.595 4.340 -0.015 0.000 0.199 48 R C 0.227 176.446 176.300 -0.135 0.000 0.958 48 R CA 0.105 56.060 56.100 -0.242 0.000 1.047 48 R CB 0.121 30.125 30.300 -0.492 0.000 0.955 48 R HN 0.173 nan 8.270 nan 0.000 0.481 49 L N 0.832 122.017 121.223 -0.064 0.000 2.387 49 L HA 0.427 4.758 4.340 -0.015 0.000 0.266 49 L C -2.240 174.706 176.870 0.126 0.000 1.059 49 L CA -2.742 52.135 54.840 0.062 0.000 0.801 49 L CB 0.791 42.903 42.059 0.089 0.000 1.223 49 L HN -0.296 nan 8.230 nan 0.000 0.456 50 P HA 0.069 nan 4.420 nan 0.000 0.268 50 P C 0.642 178.073 177.300 0.219 0.000 1.204 50 P CA 0.576 63.779 63.100 0.171 0.000 0.768 50 P CB 0.686 32.467 31.700 0.135 0.000 0.842 51 G N 1.352 110.239 108.800 0.145 0.000 2.189 51 G HA2 -0.218 3.733 3.960 -0.015 0.000 0.267 51 G HA3 -0.218 3.733 3.960 -0.015 0.000 0.267 51 G C 0.024 175.010 174.900 0.143 0.000 0.975 51 G CA -0.029 45.158 45.100 0.146 0.000 0.644 51 G HN 0.519 nan 8.290 nan 0.000 0.537 52 V N 1.024 121.001 119.914 0.105 0.000 2.407 52 V HA 0.580 4.691 4.120 -0.015 0.000 0.278 52 V C -0.268 175.835 176.094 0.014 0.000 1.037 52 V CA -0.416 61.900 62.300 0.027 0.000 0.900 52 V CB 1.823 33.592 31.823 -0.090 0.000 0.983 52 V HN 0.315 nan 8.190 nan 0.000 0.459 53 D N 4.962 125.395 120.400 0.056 0.000 2.471 53 D HA 0.402 5.033 4.640 -0.015 0.000 0.245 53 D C -0.733 175.652 176.300 0.141 0.000 1.116 53 D CA -0.353 53.691 54.000 0.075 0.000 0.853 53 D CB 1.021 41.873 40.800 0.087 0.000 1.123 53 D HN 0.292 nan 8.370 nan 0.000 0.540 54 I N 3.220 123.825 120.570 0.058 0.000 2.377 54 I HA 0.295 4.456 4.170 -0.015 0.000 0.293 54 I C 0.631 176.793 176.117 0.074 0.000 0.987 54 I CA -0.521 60.802 61.300 0.039 0.000 1.185 54 I CB 1.620 39.599 38.000 -0.036 0.000 1.341 54 I HN 0.391 nan 8.210 nan 0.000 0.455 55 T N 2.979 117.599 114.554 0.109 0.000 2.887 55 T HA 0.629 4.970 4.350 -0.015 0.000 0.288 55 T C -0.712 173.983 174.700 -0.008 0.000 1.021 55 T CA -0.783 61.365 62.100 0.079 0.000 1.000 55 T CB 2.778 71.743 68.868 0.161 0.000 1.034 55 T HN 0.629 nan 8.240 nan 0.000 0.467 56 Q N 0.791 120.567 119.800 -0.039 0.000 2.359 56 Q HA 0.385 4.716 4.340 -0.015 0.000 0.274 56 Q C -0.707 175.212 176.000 -0.134 0.000 1.074 56 Q CA -0.780 54.967 55.803 -0.094 0.000 0.810 56 Q CB 1.634 30.327 28.738 -0.075 0.000 1.342 56 Q HN 0.705 nan 8.270 nan 0.000 0.427 57 N N 2.243 120.801 118.700 -0.236 0.000 3.091 57 N HA 0.234 4.965 4.740 -0.015 0.000 0.301 57 N C -0.222 175.272 175.510 -0.025 0.000 1.325 57 N CA 0.813 53.614 53.050 -0.415 0.000 1.143 57 N CB 0.870 38.980 38.487 -0.630 0.000 1.450 57 N HN 0.804 nan 8.380 nan 0.000 0.542 58 G N -1.217 107.622 108.800 0.065 0.000 2.233 58 G HA2 0.078 4.029 3.960 -0.015 0.000 0.162 58 G HA3 0.078 4.029 3.960 -0.015 0.000 0.162 58 G C -0.267 174.671 174.900 0.065 0.000 1.327 58 G CA -0.265 44.883 45.100 0.080 0.000 1.187 58 G HN 0.440 nan 8.290 nan 0.000 0.479 59 G N -0.786 108.002 108.800 -0.020 0.000 3.291 59 G HA2 0.621 4.572 3.960 -0.015 0.000 0.173 59 G HA3 0.621 4.572 3.960 -0.015 0.000 0.173 59 G C 0.118 174.952 174.900 -0.109 0.000 1.099 59 G CA 0.844 45.964 45.100 0.034 0.000 0.794 59 G HN 1.525 nan 8.290 nan 0.000 0.651 60 S N -0.085 115.554 115.700 -0.102 0.000 2.546 60 S HA 0.392 4.853 4.470 -0.015 0.000 0.290 60 S C 1.312 175.664 174.600 -0.413 0.000 1.290 60 S CA 1.044 59.123 58.200 -0.202 0.000 1.069 60 S CB 0.738 63.897 63.200 -0.069 0.000 0.846 60 S HN 2.110 nan 8.310 nan 0.000 0.495 61 G N 2.059 110.395 108.800 -0.774 0.000 2.217 61 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.246 61 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.246 61 G C -0.110 174.452 174.900 -0.564 0.000 0.990 61 G CA -0.016 44.301 45.100 -1.305 0.000 0.627 61 G HN 0.606 nan 8.290 nan 0.000 0.522 62 Q N -0.466 119.126 119.800 -0.346 0.000 2.193 62 Q HA 0.739 5.071 4.340 -0.015 0.000 0.246 62 Q C 0.335 176.199 176.000 -0.228 0.000 0.959 62 Q CA -0.845 54.826 55.803 -0.221 0.000 0.904 62 Q CB 1.531 30.181 28.738 -0.146 0.000 1.238 62 Q HN 0.443 nan 8.270 nan 0.000 0.469 63 L N 1.381 122.468 121.223 -0.226 0.000 2.490 63 L HA 0.242 4.573 4.340 -0.015 0.000 0.274 63 L C -0.696 176.054 176.870 -0.201 0.000 1.201 63 L CA 0.794 55.504 54.840 -0.218 0.000 0.869 63 L CB 0.269 42.184 42.059 -0.240 0.000 1.123 63 L HN 0.725 nan 8.230 nan 0.000 0.484 64 S N 2.551 118.143 115.700 -0.181 0.000 2.536 64 S HA 0.855 5.316 4.470 -0.015 0.000 0.298 64 S C -0.575 173.913 174.600 -0.186 0.000 1.083 64 S CA -0.829 57.273 58.200 -0.163 0.000 0.995 64 S CB 1.709 64.820 63.200 -0.147 0.000 1.058 64 S HN 0.652 nan 8.310 nan 0.000 0.488 65 S N 1.065 116.644 115.700 -0.201 0.000 2.536 65 S HA 0.679 5.140 4.470 -0.015 0.000 0.298 65 S C -0.761 173.590 174.600 -0.415 0.000 1.083 65 S CA -0.763 57.222 58.200 -0.358 0.000 0.995 65 S CB 0.790 63.714 63.200 -0.460 0.000 1.058 65 S HN 0.700 nan 8.310 nan 0.000 0.488 66 I N 1.885 122.144 120.570 -0.518 0.000 2.378 66 I HA 0.454 4.615 4.170 -0.015 0.000 0.291 66 I C -1.329 174.461 176.117 -0.546 0.000 0.992 66 I CA -0.381 60.694 61.300 -0.374 0.000 1.154 66 I CB 0.809 38.653 38.000 -0.260 0.000 1.315 66 I HN 0.458 nan 8.210 nan 0.000 0.448 67 F N 6.302 126.216 119.950 -0.060 0.000 2.347 67 F HA 0.465 4.983 4.527 -0.015 0.000 0.366 67 F C -0.025 175.765 175.800 -0.017 0.000 1.107 67 F CA -0.743 57.235 58.000 -0.036 0.000 1.058 67 F CB 0.796 39.776 39.000 -0.033 0.000 1.236 67 F HN 0.174 nan 8.300 nan 0.000 0.456 68 I N 4.113 124.757 120.570 0.122 0.000 2.352 68 I HA 0.207 4.368 4.170 -0.015 0.000 0.290 68 I C 0.963 177.146 176.117 0.109 0.000 1.036 68 I CA -0.368 60.998 61.300 0.110 0.000 1.336 68 I CB 0.786 38.843 38.000 0.094 0.000 1.407 68 I HN 0.688 nan 8.210 nan 0.000 0.497 69 R N 4.418 124.984 120.500 0.111 0.000 3.405 69 R HA -0.258 4.074 4.340 -0.015 0.000 0.258 69 R C 1.089 177.509 176.300 0.201 0.000 1.030 69 R CA 0.595 56.776 56.100 0.136 0.000 0.691 69 R CB -1.781 28.430 30.300 -0.149 0.000 1.093 69 R HN 1.141 nan 8.270 nan 0.000 0.448 70 G N -1.356 107.545 108.800 0.169 0.000 2.176 70 G HA2 -0.377 3.574 3.960 -0.015 0.000 0.253 70 G HA3 -0.377 3.574 3.960 -0.015 0.000 0.253 70 G C 0.304 175.296 174.900 0.153 0.000 0.979 70 G CA 0.568 45.748 45.100 0.134 0.000 0.641 70 G HN 0.733 nan 8.290 nan 0.000 0.530 71 T N -0.620 114.046 114.554 0.187 0.000 2.874 71 T HA 0.576 4.917 4.350 -0.015 0.000 0.281 71 T C 0.504 175.332 174.700 0.214 0.000 0.994 71 T CA -0.292 61.925 62.100 0.194 0.000 1.015 71 T CB 1.318 70.308 68.868 0.204 0.000 1.028 71 T HN 0.181 nan 8.240 nan 0.000 0.523 72 N N 0.360 119.085 118.700 0.042 0.000 2.381 72 N HA 0.214 4.945 4.740 -0.015 0.000 0.241 72 N C 1.632 177.060 175.510 -0.137 0.000 1.279 72 N CA 0.343 53.364 53.050 -0.048 0.000 0.896 72 N CB 0.405 38.616 38.487 -0.460 0.000 1.118 72 N HN 0.869 nan 8.380 nan 0.000 0.438 73 A N 1.360 123.989 122.820 -0.318 0.000 1.927 73 A HA -0.224 4.087 4.320 -0.015 0.000 0.220 73 A C 1.969 179.391 177.584 -0.271 0.000 1.185 73 A CA 2.433 54.153 52.037 -0.529 0.000 0.639 73 A CB -0.806 17.851 19.000 -0.572 0.000 0.820 73 A HN 0.733 nan 8.150 nan 0.000 0.451 74 S N -1.549 114.037 115.700 -0.190 0.000 2.603 74 S HA -0.020 4.441 4.470 -0.015 0.000 0.220 74 S C 0.896 175.566 174.600 0.117 0.000 0.967 74 S CA 0.521 58.680 58.200 -0.067 0.000 0.920 74 S CB -0.806 62.368 63.200 -0.043 0.000 0.773 74 S HN 0.753 nan 8.310 nan 0.000 0.529 75 H N 0.030 119.041 119.070 -0.098 0.000 2.568 75 H HA 0.502 5.050 4.556 -0.015 0.000 0.302 75 H C -0.406 174.868 175.328 -0.091 0.000 1.065 75 H CA -0.353 55.646 56.048 -0.082 0.000 1.140 75 H CB 0.604 30.342 29.762 -0.040 0.000 1.474 75 H HN 0.256 nan 8.280 nan 0.000 0.545 76 V N 1.818 121.730 119.914 -0.003 0.000 2.604 76 V HA 0.224 4.335 4.120 -0.015 0.000 0.305 76 V C -1.075 174.963 176.094 -0.094 0.000 1.043 76 V CA -1.048 61.219 62.300 -0.054 0.000 0.888 76 V CB 2.171 33.950 31.823 -0.072 0.000 0.995 76 V HN 0.139 nan 8.190 nan 0.000 0.429 77 L N 7.431 128.586 121.223 -0.113 0.000 2.265 77 L HA 0.582 4.913 4.340 -0.015 0.000 0.288 77 L C -0.517 176.250 176.870 -0.171 0.000 1.058 77 L CA 0.394 55.143 54.840 -0.152 0.000 0.809 77 L CB 1.329 43.276 42.059 -0.187 0.000 1.179 77 L HN 0.493 nan 8.230 nan 0.000 0.429 78 V N 7.149 126.960 119.914 -0.172 0.000 2.347 78 V HA 0.413 4.524 4.120 -0.015 0.000 0.280 78 V C 0.048 176.022 176.094 -0.200 0.000 1.021 78 V CA -0.505 61.681 62.300 -0.191 0.000 0.847 78 V CB 1.339 33.052 31.823 -0.184 0.000 0.990 78 V HN 0.595 nan 8.190 nan 0.000 0.444 79 L N 5.806 126.893 121.223 -0.227 0.000 2.317 79 L HA 0.604 4.935 4.340 -0.015 0.000 0.281 79 L C -0.678 176.081 176.870 -0.184 0.000 1.024 79 L CA -0.690 54.027 54.840 -0.205 0.000 0.810 79 L CB 1.865 43.767 42.059 -0.262 0.000 1.240 79 L HN 0.368 nan 8.230 nan 0.000 0.427 80 I N 2.622 123.125 120.570 -0.111 0.000 2.328 80 I HA 0.170 4.331 4.170 -0.015 0.000 0.287 80 I C -0.080 176.051 176.117 0.024 0.000 1.012 80 I CA -0.360 60.897 61.300 -0.071 0.000 1.195 80 I CB 0.910 38.950 38.000 0.065 0.000 1.350 80 I HN 0.658 nan 8.210 nan 0.000 0.464 81 D N 5.794 126.195 120.400 0.000 0.000 2.704 81 D HA -0.202 4.429 4.640 -0.015 0.000 0.232 81 D C 1.285 177.607 176.300 0.036 0.000 1.183 81 D CA 1.405 55.420 54.000 0.025 0.000 0.647 81 D CB -0.735 40.116 40.800 0.085 0.000 1.013 81 D HN 1.131 nan 8.370 nan 0.000 0.415 82 G N -2.154 106.635 108.800 -0.017 0.000 2.179 82 G HA2 -0.280 3.671 3.960 -0.015 0.000 0.260 82 G HA3 -0.280 3.671 3.960 -0.015 0.000 0.260 82 G C 0.274 175.180 174.900 0.009 0.000 0.977 82 G CA 0.308 45.403 45.100 -0.008 0.000 0.641 82 G HN 0.630 nan 8.290 nan 0.000 0.533 83 V N 0.670 120.591 119.914 0.011 0.000 2.588 83 V HA 0.527 4.638 4.120 -0.015 0.000 0.304 83 V C 0.858 176.947 176.094 -0.009 0.000 1.042 83 V CA -1.037 61.285 62.300 0.038 0.000 0.877 83 V CB 1.781 33.664 31.823 0.100 0.000 0.996 83 V HN 0.495 nan 8.190 nan 0.000 0.425 84 R N 2.818 123.304 120.500 -0.023 0.000 2.537 84 R HA 0.083 4.414 4.340 -0.015 0.000 0.281 84 R C -0.213 176.067 176.300 -0.033 0.000 0.988 84 R CA -0.417 55.651 56.100 -0.054 0.000 1.077 84 R CB 0.277 30.551 30.300 -0.043 0.000 0.932 84 R HN 0.617 nan 8.270 nan 0.000 0.409 85 L N 4.329 125.521 121.223 -0.052 0.000 2.499 85 L HA 0.008 4.339 4.340 -0.015 0.000 0.273 85 L C -0.298 176.567 176.870 -0.009 0.000 1.195 85 L CA 0.410 55.241 54.840 -0.016 0.000 0.882 85 L CB 0.278 42.307 42.059 -0.051 0.000 1.133 85 L HN 0.605 nan 8.230 nan 0.000 0.483 86 N N 4.112 122.820 118.700 0.013 0.000 2.416 86 N HA 0.306 5.037 4.740 -0.015 0.000 0.265 86 N C -1.335 174.165 175.510 -0.018 0.000 1.195 86 N CA -0.265 52.769 53.050 -0.026 0.000 0.943 86 N CB 0.036 38.484 38.487 -0.065 0.000 1.115 86 N HN 0.511 nan 8.380 nan 0.000 0.481 87 L N 1.719 122.922 121.223 -0.033 0.000 2.280 87 L HA 0.671 5.002 4.340 -0.015 0.000 0.287 87 L C 1.053 177.896 176.870 -0.045 0.000 1.023 87 L CA -0.800 54.019 54.840 -0.034 0.000 0.819 87 L CB 0.730 42.765 42.059 -0.039 0.000 1.212 87 L HN 0.378 nan 8.230 nan 0.000 0.420 88 A N 3.012 125.800 122.820 -0.054 0.000 2.066 88 A HA 0.144 4.455 4.320 -0.015 0.000 0.218 88 A C 2.001 179.558 177.584 -0.045 0.000 1.157 88 A CA 1.308 53.306 52.037 -0.066 0.000 0.670 88 A CB -0.889 18.055 19.000 -0.094 0.000 0.804 88 A HN 0.947 nan 8.150 nan 0.000 0.453 89 G N -1.041 107.735 108.800 -0.041 0.000 2.418 89 G HA2 0.195 4.146 3.960 -0.015 0.000 0.217 89 G HA3 0.195 4.146 3.960 -0.015 0.000 0.217 89 G C 1.256 176.141 174.900 -0.025 0.000 1.158 89 G CA 2.406 47.483 45.100 -0.038 0.000 0.771 89 G HN 1.662 nan 8.290 nan 0.000 0.545 90 V N -1.234 118.667 119.914 -0.020 0.000 0.980 90 V HA -0.207 3.904 4.120 -0.015 0.000 0.107 90 V C 1.018 177.092 176.094 -0.032 0.000 2.649 90 V CA 1.981 64.273 62.300 -0.013 0.000 3.556 90 V CB -1.920 nan 31.823 nan 0.000 1.226 90 V HN 1.106 nan 8.190 nan 0.000 1.145 91 S N 0.116 115.790 115.700 -0.043 0.000 2.693 91 S HA 0.678 5.139 4.470 -0.015 0.000 0.276 91 S C 1.327 175.891 174.600 -0.061 0.000 1.192 91 S CA 0.667 58.834 58.200 -0.055 0.000 0.994 91 S CB 1.499 64.663 63.200 -0.060 0.000 1.012 91 S HN 1.998 nan 8.310 nan 0.000 0.550 92 G N 0.797 109.555 108.800 -0.070 0.000 2.920 92 G HA2 0.183 4.134 3.960 -0.015 0.000 0.208 92 G HA3 0.183 4.134 3.960 -0.015 0.000 0.208 92 G C 0.227 175.079 174.900 -0.079 0.000 1.159 92 G CA 0.365 45.426 45.100 -0.065 0.000 0.784 92 G HN 0.921 nan 8.290 nan 0.000 0.535 93 S N -0.299 115.341 115.700 -0.099 0.000 2.472 93 S HA 0.765 5.226 4.470 -0.015 0.000 0.303 93 S C 0.052 174.579 174.600 -0.122 0.000 1.099 93 S CA -0.368 57.754 58.200 -0.130 0.000 1.077 93 S CB 2.200 65.292 63.200 -0.179 0.000 1.031 93 S HN 0.512 nan 8.310 nan 0.000 0.487 94 A N 1.597 124.340 122.820 -0.129 0.000 2.483 94 A HA 0.375 4.687 4.320 -0.015 0.000 0.238 94 A C 0.120 177.630 177.584 -0.123 0.000 1.070 94 A CA -0.152 51.818 52.037 -0.111 0.000 0.770 94 A CB -0.115 18.812 19.000 -0.123 0.000 1.008 94 A HN 0.871 nan 8.150 nan 0.000 0.497 95 D N 2.264 122.611 120.400 -0.089 0.000 2.460 95 D HA 0.350 4.981 4.640 -0.015 0.000 0.268 95 D C 0.736 176.994 176.300 -0.069 0.000 1.153 95 D CA -0.273 53.668 54.000 -0.098 0.000 0.929 95 D CB -0.030 40.715 40.800 -0.091 0.000 1.015 95 D HN 0.397 nan 8.370 nan 0.000 0.502 96 L N 1.590 122.757 121.223 -0.093 0.000 2.450 96 L HA -0.147 4.184 4.340 -0.015 0.000 0.224 96 L C 2.354 179.184 176.870 -0.067 0.000 1.149 96 L CA 0.916 55.716 54.840 -0.067 0.000 0.816 96 L CB -0.497 41.495 42.059 -0.112 0.000 0.932 96 L HN 0.342 nan 8.230 nan 0.000 0.449 97 S N -0.674 114.952 115.700 -0.123 0.000 2.420 97 S HA -0.241 4.220 4.470 -0.015 0.000 0.237 97 S C 1.838 176.332 174.600 -0.177 0.000 1.023 97 S CA 1.019 59.102 58.200 -0.196 0.000 0.991 97 S CB -0.209 62.822 63.200 -0.281 0.000 0.792 97 S HN 0.497 nan 8.310 nan 0.000 0.488 98 Q N -0.335 119.428 119.800 -0.062 0.000 2.302 98 Q HA 0.336 4.667 4.340 -0.015 0.000 0.202 98 Q C 0.102 176.042 176.000 -0.101 0.000 0.936 98 Q CA -0.029 55.795 55.803 0.034 0.000 0.886 98 Q CB -0.217 28.599 28.738 0.129 0.000 0.986 98 Q HN 0.663 nan 8.270 nan 0.000 0.487 99 F N 4.831 124.652 119.950 -0.216 0.000 2.504 99 F HA 0.143 4.662 4.527 -0.014 0.000 0.369 99 F C -1.936 173.655 175.800 -0.349 0.000 1.082 99 F CA -2.268 55.510 58.000 -0.370 0.000 1.216 99 F CB 0.792 39.672 39.000 -0.200 0.000 1.108 99 F HN -0.109 nan 8.300 nan 0.000 0.554 100 P HA 0.076 nan 4.420 nan 0.000 0.281 100 P C 0.687 177.827 177.300 -0.267 0.000 1.252 100 P CA -0.151 62.664 63.100 -0.475 0.000 0.778 100 P CB 1.522 32.896 31.700 -0.543 0.000 0.895 101 I N 4.155 124.668 120.570 -0.094 0.000 2.454 101 I HA -0.226 3.935 4.170 -0.015 0.000 0.254 101 I C 2.134 178.208 176.117 -0.072 0.000 1.156 101 I CA 1.443 62.725 61.300 -0.029 0.000 1.433 101 I CB -0.825 37.171 38.000 -0.006 0.000 1.082 101 I HN 0.449 nan 8.210 nan 0.000 0.432 102 A N -0.249 122.502 122.820 -0.115 0.000 2.032 102 A HA -0.175 4.136 4.320 -0.015 0.000 0.221 102 A C 1.955 179.428 177.584 -0.185 0.000 1.165 102 A CA 1.599 53.560 52.037 -0.126 0.000 0.645 102 A CB -0.730 18.197 19.000 -0.122 0.000 0.807 102 A HN 0.424 nan 8.150 nan 0.000 0.453 103 L N -0.826 120.257 121.223 -0.233 0.000 2.529 103 L HA 0.134 4.465 4.340 -0.015 0.000 0.223 103 L C 0.568 177.345 176.870 -0.154 0.000 1.113 103 L CA 0.478 55.139 54.840 -0.297 0.000 0.861 103 L CB -0.062 41.741 42.059 -0.427 0.000 1.012 103 L HN 0.091 nan 8.230 nan 0.000 0.461 104 V N 1.419 121.300 119.914 -0.055 0.000 2.415 104 V HA 0.058 4.169 4.120 -0.015 0.000 0.267 104 V C 1.031 177.073 176.094 -0.086 0.000 1.042 104 V CA -0.095 62.185 62.300 -0.032 0.000 1.000 104 V CB 0.790 32.614 31.823 0.001 0.000 1.015 104 V HN 0.363 nan 8.190 nan 0.000 0.478 105 Q N 3.928 123.669 119.800 -0.099 0.000 2.350 105 Q HA 0.292 4.623 4.340 -0.015 0.000 0.225 105 Q C 0.736 176.682 176.000 -0.089 0.000 0.878 105 Q CA 0.219 55.959 55.803 -0.104 0.000 0.935 105 Q CB 1.158 29.829 28.738 -0.112 0.000 1.099 105 Q HN 0.732 nan 8.270 nan 0.000 0.527 106 R N -0.367 120.086 120.500 -0.078 0.000 2.644 106 R HA 0.442 4.773 4.340 -0.015 0.000 0.257 106 R C -1.965 174.299 176.300 -0.059 0.000 1.082 106 R CA -0.211 55.849 56.100 -0.066 0.000 0.927 106 R CB 1.587 31.851 30.300 -0.059 0.000 1.258 106 R HN -0.121 nan 8.270 nan 0.000 0.459 107 V N 3.181 123.071 119.914 -0.040 0.000 2.531 107 V HA 0.418 4.529 4.120 -0.015 0.000 0.301 107 V C -0.701 175.398 176.094 0.008 0.000 1.034 107 V CA -0.729 61.551 62.300 -0.032 0.000 0.865 107 V CB 1.856 33.661 31.823 -0.030 0.000 0.995 107 V HN 0.733 nan 8.190 nan 0.000 0.424 108 E N 4.045 124.251 120.200 0.011 0.000 2.158 108 E HA 0.470 4.811 4.350 -0.015 0.000 0.271 108 E C -1.755 174.907 176.600 0.105 0.000 0.911 108 E CA -0.714 55.715 56.400 0.048 0.000 0.767 108 E CB 2.560 32.271 29.700 0.017 0.000 1.120 108 E HN 0.610 nan 8.360 nan 0.000 0.405 109 Y N 4.132 124.407 120.300 -0.040 0.000 2.346 109 Y HA 0.474 5.016 4.550 -0.014 0.000 0.332 109 Y C -1.654 174.223 175.900 -0.038 0.000 0.985 109 Y CA -1.232 56.838 58.100 -0.049 0.000 1.112 109 Y CB 0.685 39.123 38.460 -0.038 0.000 1.170 109 Y HN 0.441 nan 8.280 nan 0.000 0.447 110 I N 6.952 127.432 120.570 -0.151 0.000 2.498 110 I HA 0.548 4.709 4.170 -0.015 0.000 0.290 110 I C -0.445 175.480 176.117 -0.321 0.000 1.032 110 I CA -1.014 60.129 61.300 -0.261 0.000 1.073 110 I CB 2.092 40.033 38.000 -0.097 0.000 1.251 110 I HN 0.523 nan 8.210 nan 0.000 0.426 111 R N 3.284 123.553 120.500 -0.385 0.000 2.598 111 R HA 0.809 5.140 4.340 -0.015 0.000 0.279 111 R C 0.031 176.195 176.300 -0.226 0.000 0.984 111 R CA -0.489 55.414 56.100 -0.328 0.000 0.999 111 R CB 1.842 31.907 30.300 -0.391 0.000 1.114 111 R HN 0.944 nan 8.270 nan 0.000 0.493 112 G N 2.038 110.708 108.800 -0.217 0.000 2.603 112 G HA2 -0.143 3.808 3.960 -0.015 0.000 0.686 112 G HA3 -0.143 3.808 3.960 -0.015 0.000 0.686 112 G C -2.902 171.899 174.900 -0.167 0.000 1.286 112 G CA -1.236 43.741 45.100 -0.205 0.000 0.871 112 G HN 0.437 nan 8.290 nan 0.000 0.568 113 P HA 0.457 nan 4.420 nan 0.000 0.272 113 P C 0.051 177.275 177.300 -0.127 0.000 1.223 113 P CA -0.027 62.971 63.100 -0.170 0.000 0.784 113 P CB 1.199 32.757 31.700 -0.237 0.000 0.923 114 R N 0.660 121.107 120.500 -0.088 0.000 2.493 114 R HA 0.205 4.537 4.340 -0.015 0.000 0.404 114 R C 0.907 177.198 176.300 -0.015 0.000 0.834 114 R CA 0.132 56.212 56.100 -0.035 0.000 1.056 114 R CB -0.650 29.678 30.300 0.046 0.000 1.620 114 R HN 0.214 nan 8.270 nan 0.000 0.570 115 S N -0.238 115.433 115.700 -0.050 0.000 2.423 115 S HA -0.050 4.411 4.470 -0.015 0.000 0.231 115 S C 1.736 176.349 174.600 0.021 0.000 1.014 115 S CA 1.180 59.363 58.200 -0.028 0.000 0.965 115 S CB 0.120 63.301 63.200 -0.032 0.000 0.785 115 S HN 0.547 nan 8.310 nan 0.000 0.495 116 A N 0.414 123.234 122.820 -0.001 0.000 2.225 116 A HA 0.055 4.366 4.320 -0.015 0.000 0.215 116 A C 1.822 179.350 177.584 -0.094 0.000 1.164 116 A CA 1.001 53.051 52.037 0.022 0.000 0.710 116 A CB -0.235 18.789 19.000 0.039 0.000 0.780 116 A HN 0.387 nan 8.150 nan 0.000 0.473 117 V N -3.352 116.391 119.914 -0.286 0.000 3.090 117 V HA 0.039 4.150 4.120 -0.015 0.000 0.237 117 V C 1.597 177.188 176.094 -0.838 0.000 1.209 117 V CA 0.759 62.609 62.300 -0.750 0.000 1.209 117 V CB -0.545 30.739 31.823 -0.899 0.000 0.971 117 V HN 0.588 nan 8.190 nan 0.000 0.477 118 Y N 0.518 120.685 120.300 -0.221 0.000 2.442 118 Y HA 0.554 5.095 4.550 -0.014 0.000 0.250 118 Y C 1.642 177.493 175.900 -0.080 0.000 1.113 118 Y CA 0.580 58.586 58.100 -0.156 0.000 1.273 118 Y CB 0.968 39.348 38.460 -0.134 0.000 1.138 118 Y HN 0.359 nan 8.280 nan 0.000 0.522 119 G N 0.511 109.356 108.800 0.075 0.000 2.520 119 G HA2 -0.309 3.642 3.960 -0.015 0.000 0.248 119 G HA3 -0.309 3.642 3.960 -0.015 0.000 0.248 119 G C -0.129 174.599 174.900 -0.286 0.000 1.161 119 G CA -0.198 44.951 45.100 0.081 0.000 0.946 119 G HN 0.309 nan 8.290 nan 0.000 0.565 120 S N 1.028 116.495 115.700 -0.387 0.000 2.576 120 S HA 0.460 4.921 4.470 -0.015 0.000 0.276 120 S C 1.044 175.411 174.600 -0.389 0.000 1.339 120 S CA 1.272 59.040 58.200 -0.720 0.000 1.039 120 S CB 0.337 63.385 63.200 -0.254 0.000 0.902 120 S HN 1.417 nan 8.310 nan 0.000 0.516 121 D N 0.605 120.764 120.400 -0.402 0.000 2.553 121 D HA -0.157 4.474 4.640 -0.015 0.000 0.178 121 D C 0.264 176.439 176.300 -0.208 0.000 0.951 121 D CA 1.405 55.262 54.000 -0.238 0.000 1.015 121 D CB -1.739 38.970 40.800 -0.151 0.000 1.069 121 D HN 0.718 nan 8.370 nan 0.000 0.463 122 A N 0.776 123.464 122.820 -0.219 0.000 3.118 122 A HA 0.524 4.835 4.320 -0.015 0.000 0.256 122 A C 1.596 179.089 177.584 -0.151 0.000 1.667 122 A CA -0.280 51.672 52.037 -0.141 0.000 1.338 122 A CB -0.748 18.209 19.000 -0.072 0.000 1.127 122 A HN 0.331 nan 8.150 nan 0.000 0.634 123 I N -0.333 120.139 120.570 -0.162 0.000 2.522 123 I HA 0.009 4.170 4.170 -0.015 0.000 0.240 123 I C 2.620 178.674 176.117 -0.105 0.000 1.078 123 I CA 1.197 62.401 61.300 -0.161 0.000 1.422 123 I CB -0.537 37.324 38.000 -0.231 0.000 1.188 123 I HN 0.486 nan 8.210 nan 0.000 0.442 124 G N 0.109 108.879 108.800 -0.049 0.000 2.421 124 G HA2 0.275 4.227 3.960 -0.015 0.000 0.217 124 G HA3 0.275 4.227 3.960 -0.015 0.000 0.217 124 G C 0.687 175.542 174.900 -0.074 0.000 1.143 124 G CA 0.920 45.991 45.100 -0.049 0.000 0.784 124 G HN 0.588 nan 8.290 nan 0.000 0.541 125 G N -2.210 106.563 108.800 -0.045 0.000 2.325 125 G HA2 0.426 4.377 3.960 -0.015 0.000 0.295 125 G HA3 0.426 4.377 3.960 -0.015 0.000 0.295 125 G C -2.149 172.744 174.900 -0.011 0.000 1.274 125 G CA -0.034 45.046 45.100 -0.033 0.000 0.857 125 G HN 0.578 nan 8.290 nan 0.000 0.499 126 V N -0.156 119.770 119.914 0.020 0.000 2.638 126 V HA 0.652 4.763 4.120 -0.015 0.000 0.306 126 V C -0.496 175.631 176.094 0.055 0.000 1.052 126 V CA -0.695 61.588 62.300 -0.029 0.000 0.885 126 V CB 1.708 33.479 31.823 -0.086 0.000 0.999 126 V HN 0.758 nan 8.190 nan 0.000 0.424 127 V N 3.727 123.616 119.914 -0.041 0.000 2.350 127 V HA 0.467 4.578 4.120 -0.015 0.000 0.285 127 V C -0.304 175.706 176.094 -0.139 0.000 1.014 127 V CA -0.578 61.687 62.300 -0.059 0.000 0.831 127 V CB 1.653 33.378 31.823 -0.164 0.000 1.000 127 V HN 0.855 nan 8.190 nan 0.000 0.433 128 N N 5.105 123.740 118.700 -0.108 0.000 2.469 128 N HA 0.472 5.203 4.740 -0.015 0.000 0.253 128 N C -0.844 174.586 175.510 -0.132 0.000 0.970 128 N CA -0.349 52.617 53.050 -0.140 0.000 0.940 128 N CB 0.959 39.378 38.487 -0.113 0.000 1.128 128 N HN 0.619 nan 8.380 nan 0.000 0.503 129 I N 4.532 124.989 120.570 -0.188 0.000 2.304 129 I HA 0.321 4.482 4.170 -0.015 0.000 0.291 129 I C 0.157 176.188 176.117 -0.143 0.000 1.018 129 I CA -0.484 60.694 61.300 -0.204 0.000 1.260 129 I CB 0.775 38.545 38.000 -0.384 0.000 1.390 129 I HN 0.328 nan 8.210 nan 0.000 0.475 130 I N 5.337 125.851 120.570 -0.094 0.000 2.392 130 I HA 0.202 4.363 4.170 -0.015 0.000 0.295 130 I C 1.163 177.246 176.117 -0.057 0.000 0.985 130 I CA -0.136 61.127 61.300 -0.061 0.000 1.221 130 I CB 1.985 39.951 38.000 -0.056 0.000 1.366 130 I HN 0.623 nan 8.210 nan 0.000 0.467 131 T N -1.197 113.338 114.554 -0.031 0.000 3.044 131 T HA 0.085 4.426 4.350 -0.015 0.000 0.260 131 T C 0.528 175.182 174.700 -0.078 0.000 1.019 131 T CA -0.184 61.877 62.100 -0.065 0.000 0.921 131 T CB -0.268 68.614 68.868 0.024 0.000 1.053 131 T HN 0.614 nan 8.240 nan 0.000 0.533 132 T N 1.768 116.302 114.554 -0.033 0.000 2.743 132 T HA 0.571 4.912 4.350 -0.015 0.000 0.292 132 T C -0.155 174.516 174.700 -0.048 0.000 0.972 132 T CA -1.063 61.027 62.100 -0.016 0.000 0.967 132 T CB 1.208 70.056 68.868 -0.033 0.000 0.926 132 T HN 0.595 nan 8.240 nan 0.000 0.459 133 R N 1.392 121.861 120.500 -0.053 0.000 2.407 133 R HA 0.534 4.865 4.340 -0.015 0.000 0.303 133 R C -1.312 174.968 176.300 -0.034 0.000 0.981 133 R CA -0.730 55.336 56.100 -0.056 0.000 0.905 133 R CB 0.956 31.211 30.300 -0.075 0.000 1.099 133 R HN 0.481 nan 8.270 nan 0.000 0.459 134 D N 2.227 122.606 120.400 -0.034 0.000 2.485 134 D HA 0.145 4.776 4.640 -0.015 0.000 0.221 134 D C -1.185 175.095 176.300 -0.033 0.000 1.112 134 D CA -0.262 53.723 54.000 -0.026 0.000 0.911 134 D CB 0.684 41.471 40.800 -0.022 0.000 1.019 134 D HN 0.643 nan 8.370 nan 0.000 0.516 135 E N 3.440 123.619 120.200 -0.034 0.000 2.640 135 E HA 0.297 4.638 4.350 -0.015 0.000 0.360 135 E C -2.768 173.806 176.600 -0.044 0.000 1.014 135 E CA -1.458 54.916 56.400 -0.043 0.000 0.757 135 E CB 0.858 30.525 29.700 -0.055 0.000 1.565 135 E HN 0.221 nan 8.360 nan 0.000 0.381 136 P HA 0.616 nan 4.420 nan 0.000 0.272 136 P C 0.129 177.391 177.300 -0.063 0.000 1.230 136 P CA 0.385 63.460 63.100 -0.042 0.000 0.788 136 P CB 1.053 32.734 31.700 -0.032 0.000 0.949 137 G N -0.347 108.403 108.800 -0.083 0.000 2.422 137 G HA2 0.270 4.221 3.960 -0.015 0.000 0.607 137 G HA3 0.270 4.221 3.960 -0.015 0.000 0.607 137 G C -1.006 173.778 174.900 -0.194 0.000 1.270 137 G CA -0.249 44.768 45.100 -0.139 0.000 0.992 137 G HN 0.856 nan 8.290 nan 0.000 0.499 138 T N -2.291 112.056 114.554 -0.344 0.000 2.916 138 T HA 0.741 5.082 4.350 -0.015 0.000 0.298 138 T C -0.702 173.795 174.700 -0.339 0.000 1.031 138 T CA 0.137 62.017 62.100 -0.365 0.000 0.993 138 T CB 2.410 71.002 68.868 -0.460 0.000 1.045 138 T HN 1.016 nan 8.240 nan 0.000 0.454 139 E N 2.827 122.955 120.200 -0.121 0.000 2.238 139 E HA 0.658 4.999 4.350 -0.015 0.000 0.267 139 E C -1.174 175.489 176.600 0.105 0.000 0.887 139 E CA -1.012 55.400 56.400 0.020 0.000 0.769 139 E CB 1.507 31.208 29.700 0.003 0.000 1.187 139 E HN 0.715 nan 8.360 nan 0.000 0.416 140 I N 2.921 123.626 120.570 0.224 0.000 2.474 140 I HA 0.401 4.562 4.170 -0.015 0.000 0.294 140 I C -0.587 175.639 176.117 0.182 0.000 1.005 140 I CA -0.428 60.992 61.300 0.201 0.000 1.113 140 I CB 1.933 40.077 38.000 0.240 0.000 1.289 140 I HN 0.547 nan 8.210 nan 0.000 0.436 141 S N 3.744 119.533 115.700 0.149 0.000 2.625 141 S HA 0.984 5.445 4.470 -0.015 0.000 0.271 141 S C -0.947 173.743 174.600 0.150 0.000 1.161 141 S CA -0.850 57.433 58.200 0.139 0.000 0.820 141 S CB 2.388 65.646 63.200 0.096 0.000 1.137 141 S HN 0.952 nan 8.310 nan 0.000 0.470 142 A N -0.450 122.446 122.820 0.126 0.000 2.586 142 A HA 0.976 5.287 4.320 -0.015 0.000 0.291 142 A C -0.419 177.188 177.584 0.038 0.000 1.062 142 A CA -0.301 51.781 52.037 0.076 0.000 0.666 142 A CB 0.877 20.008 19.000 0.217 0.000 1.281 142 A HN 2.107 nan 8.150 nan 0.000 0.421 143 G N -1.636 107.088 108.800 -0.126 0.000 2.646 143 G HA2 0.626 4.577 3.960 -0.015 0.000 0.291 143 G HA3 0.626 4.577 3.960 -0.015 0.000 0.291 143 G C -2.022 172.749 174.900 -0.215 0.000 1.445 143 G CA -0.456 44.653 45.100 0.014 0.000 0.814 143 G HN 0.942 nan 8.290 nan 0.000 0.495 144 W N -0.926 120.376 121.300 0.002 0.000 3.029 144 W HA 0.828 5.493 4.660 0.009 0.000 0.339 144 W C 0.365 177.012 176.519 0.213 0.000 1.198 144 W CA 0.075 57.418 57.345 -0.002 0.000 1.148 144 W CB 2.591 32.050 29.460 -0.002 0.000 1.451 144 W HN 1.112 nan 8.180 nan 0.000 0.564 145 G N -0.291 108.819 108.800 0.517 0.000 2.489 145 G HA2 0.423 4.375 3.960 -0.015 0.000 0.305 145 G HA3 0.423 4.375 3.960 -0.015 0.000 0.305 145 G C -1.050 174.058 174.900 0.347 0.000 1.311 145 G CA -0.949 44.411 45.100 0.433 0.000 0.813 145 G HN 0.317 nan 8.290 nan 0.000 0.480 146 S N 0.599 116.466 115.700 0.279 0.000 2.550 146 S HA 0.177 4.638 4.470 -0.015 0.000 0.285 146 S C 0.773 175.492 174.600 0.198 0.000 1.326 146 S CA 0.754 59.090 58.200 0.226 0.000 1.037 146 S CB 0.095 63.395 63.200 0.167 0.000 0.838 146 S HN 0.834 nan 8.310 nan 0.000 0.519 147 N N 0.531 119.335 118.700 0.173 0.000 2.735 147 N HA -0.185 4.546 4.740 -0.015 0.000 0.248 147 N C 0.072 175.645 175.510 0.104 0.000 1.083 147 N CA 1.028 54.174 53.050 0.159 0.000 0.703 147 N CB -1.962 36.633 38.487 0.180 0.000 1.005 147 N HN 0.735 nan 8.380 nan 0.000 0.550 148 S N -2.880 112.880 115.700 0.100 0.000 3.587 148 S HA -0.303 4.158 4.470 -0.015 0.000 0.337 148 S C 0.140 174.696 174.600 -0.072 0.000 1.119 148 S CA 0.945 59.148 58.200 0.005 0.000 0.976 148 S CB -1.915 61.151 63.200 -0.223 0.000 0.922 148 S HN 0.650 nan 8.310 nan 0.000 0.503 149 Y N 2.489 122.753 120.300 -0.059 0.000 2.511 149 Y HA 0.425 4.965 4.550 -0.015 0.000 0.332 149 Y C 0.186 175.997 175.900 -0.148 0.000 1.177 149 Y CA 0.443 58.479 58.100 -0.106 0.000 1.422 149 Y CB 0.442 38.882 38.460 -0.032 0.000 1.271 149 Y HN 0.457 nan 8.280 nan 0.000 0.550 150 Q N 5.329 124.451 119.800 -1.130 0.000 2.284 150 Q HA 0.325 4.656 4.340 -0.015 0.000 0.269 150 Q C -2.182 173.102 176.000 -1.194 0.000 1.026 150 Q CA -0.918 54.156 55.803 -1.215 0.000 0.831 150 Q CB 1.539 29.739 28.738 -0.896 0.000 1.322 150 Q HN 0.839 nan 8.270 nan 0.000 0.419 151 N N 2.176 120.179 118.700 -1.161 0.000 2.229 151 N HA 0.584 5.315 4.740 -0.015 0.000 0.298 151 N C -2.230 172.860 175.510 -0.701 0.000 1.114 151 N CA -0.025 52.605 53.050 -0.700 0.000 0.776 151 N CB 1.317 39.582 38.487 -0.370 0.000 1.501 151 N HN 0.461 nan 8.380 nan 0.000 0.474 152 Y N 0.281 120.548 120.300 -0.055 0.000 2.504 152 Y HA 0.476 5.014 4.550 -0.019 0.000 0.344 152 Y C -0.878 175.028 175.900 0.010 0.000 1.023 152 Y CA -0.985 57.098 58.100 -0.027 0.000 1.020 152 Y CB 2.153 40.586 38.460 -0.045 0.000 1.282 152 Y HN 0.440 nan 8.280 nan 0.000 0.454 153 D N 1.731 122.242 120.400 0.185 0.000 2.937 153 D HA 0.578 5.209 4.640 -0.015 0.000 0.215 153 D C -1.998 174.356 176.300 0.091 0.000 1.274 153 D CA -0.177 53.886 54.000 0.105 0.000 0.869 153 D CB 2.572 43.408 40.800 0.061 0.000 1.675 153 D HN 0.345 nan 8.370 nan 0.000 0.538 154 V N 1.709 121.664 119.914 0.068 0.000 2.735 154 V HA 0.736 4.847 4.120 -0.015 0.000 0.310 154 V C -0.300 175.816 176.094 0.036 0.000 1.061 154 V CA -0.611 61.724 62.300 0.058 0.000 0.913 154 V CB 1.829 33.686 31.823 0.056 0.000 1.005 154 V HN 0.551 nan 8.190 nan 0.000 0.428 155 S N 2.114 117.825 115.700 0.017 0.000 2.543 155 S HA 0.735 5.196 4.470 -0.015 0.000 0.271 155 S C -1.048 173.533 174.600 -0.032 0.000 1.148 155 S CA -0.250 57.948 58.200 -0.004 0.000 0.914 155 S CB 2.053 65.238 63.200 -0.024 0.000 1.096 155 S HN 1.032 nan 8.310 nan 0.000 0.471 156 T N 2.803 117.345 114.554 -0.020 0.000 2.933 156 T HA 0.547 4.888 4.350 -0.015 0.000 0.305 156 T C -1.817 172.874 174.700 -0.015 0.000 1.092 156 T CA -0.366 61.706 62.100 -0.046 0.000 1.008 156 T CB 1.794 70.632 68.868 -0.051 0.000 1.102 156 T HN 0.737 nan 8.240 nan 0.000 0.469 157 Q N 3.425 123.206 119.800 -0.032 0.000 2.310 157 Q HA 0.572 4.903 4.340 -0.015 0.000 0.270 157 Q C -1.452 174.537 176.000 -0.017 0.000 1.025 157 Q CA -0.543 55.256 55.803 -0.007 0.000 0.772 157 Q CB 1.435 30.169 28.738 -0.006 0.000 1.253 157 Q HN 0.688 nan 8.270 nan 0.000 0.450 158 Q N 2.007 121.807 119.800 -0.000 0.000 2.345 158 Q HA 0.312 4.643 4.340 -0.015 0.000 0.275 158 Q C -1.237 174.770 176.000 0.011 0.000 1.063 158 Q CA -1.001 54.800 55.803 -0.003 0.000 0.819 158 Q CB 2.488 31.223 28.738 -0.005 0.000 1.356 158 Q HN 0.558 nan 8.270 nan 0.000 0.418 159 Q N 0.898 120.702 119.800 0.007 0.000 2.327 159 Q HA 0.188 4.519 4.340 -0.015 0.000 0.254 159 Q C -0.316 175.694 176.000 0.018 0.000 0.952 159 Q CA 0.048 55.859 55.803 0.012 0.000 0.884 159 Q CB 1.088 29.829 28.738 0.006 0.000 1.224 159 Q HN 0.399 nan 8.270 nan 0.000 0.422 160 L N 1.445 122.683 121.223 0.025 0.000 3.108 160 L HA 0.460 4.791 4.340 -0.015 0.000 0.251 160 L C 0.759 177.645 176.870 0.027 0.000 1.315 160 L CA 0.345 55.201 54.840 0.028 0.000 1.048 160 L CB -0.837 41.244 42.059 0.037 0.000 1.432 160 L HN 1.028 nan 8.230 nan 0.000 0.543 161 G N -1.206 107.606 108.800 0.019 0.000 2.526 161 G HA2 0.137 4.088 3.960 -0.015 0.000 0.250 161 G HA3 0.137 4.088 3.960 -0.015 0.000 0.250 161 G C -0.337 174.569 174.900 0.010 0.000 1.289 161 G CA -0.242 44.868 45.100 0.017 0.000 0.947 161 G HN 0.644 nan 8.290 nan 0.000 0.517 162 D N -0.316 120.088 120.400 0.007 0.000 2.383 162 D HA 0.674 5.305 4.640 -0.015 0.000 0.252 162 D C 1.375 177.654 176.300 -0.035 0.000 1.166 162 D CA 2.193 56.187 54.000 -0.010 0.000 0.879 162 D CB 0.178 nan 40.800 nan 0.000 1.164 162 D HN 2.441 nan 8.370 nan 0.000 0.462 163 K N 0.097 120.452 120.400 -0.076 0.000 3.509 163 K HA -0.090 4.221 4.320 -0.015 0.000 0.302 163 K C 0.590 177.071 176.600 -0.198 0.000 1.355 163 K CA 1.422 57.593 56.287 -0.193 0.000 0.953 163 K CB -2.526 29.790 32.500 -0.307 0.000 1.321 163 K HN 1.328 nan 8.250 nan 0.000 0.461 164 T N 0.325 114.858 114.554 -0.036 0.000 2.921 164 T HA 0.682 5.023 4.350 -0.015 0.000 0.297 164 T C -0.603 174.123 174.700 0.043 0.000 1.013 164 T CA -0.672 61.458 62.100 0.049 0.000 0.990 164 T CB 1.360 70.305 68.868 0.128 0.000 1.023 164 T HN 0.446 nan 8.240 nan 0.000 0.447 165 R N 1.846 122.381 120.500 0.058 0.000 2.494 165 R HA 0.704 5.035 4.340 -0.015 0.000 0.305 165 R C -1.048 175.297 176.300 0.074 0.000 0.959 165 R CA -0.781 55.352 56.100 0.055 0.000 0.864 165 R CB 2.136 32.465 30.300 0.048 0.000 1.159 165 R HN 0.342 nan 8.270 nan 0.000 0.446 166 V N 2.335 122.287 119.914 0.064 0.000 2.532 166 V HA 0.432 4.543 4.120 -0.015 0.000 0.295 166 V C -0.036 176.104 176.094 0.077 0.000 1.041 166 V CA -0.302 62.042 62.300 0.074 0.000 0.926 166 V CB 2.048 33.908 31.823 0.062 0.000 0.992 166 V HN 0.778 nan 8.190 nan 0.000 0.457 167 T N 6.045 120.662 114.554 0.105 0.000 2.881 167 T HA 0.690 5.031 4.350 -0.015 0.000 0.290 167 T C -0.784 174.017 174.700 0.168 0.000 1.000 167 T CA -0.396 61.784 62.100 0.133 0.000 0.978 167 T CB 1.198 70.175 68.868 0.183 0.000 0.997 167 T HN 0.351 nan 8.240 nan 0.000 0.443 168 L N 3.254 124.565 121.223 0.147 0.000 2.388 168 L HA 0.801 5.132 4.340 -0.015 0.000 0.264 168 L C -1.206 175.754 176.870 0.151 0.000 0.998 168 L CA -1.127 53.810 54.840 0.162 0.000 0.817 168 L CB 2.453 44.573 42.059 0.102 0.000 1.338 168 L HN 0.501 nan 8.230 nan 0.000 0.414 169 L N 0.856 122.186 121.223 0.179 0.000 2.505 169 L HA 0.872 5.203 4.340 -0.015 0.000 0.259 169 L C -1.120 175.812 176.870 0.104 0.000 0.952 169 L CA -0.073 54.826 54.840 0.099 0.000 0.840 169 L CB 2.380 44.448 42.059 0.015 0.000 1.358 169 L HN 0.634 nan 8.230 nan 0.000 0.409 170 G N 1.426 110.268 108.800 0.070 0.000 2.662 170 G HA2 0.549 4.500 3.960 -0.015 0.000 0.302 170 G HA3 0.549 4.500 3.960 -0.015 0.000 0.302 170 G C -2.290 172.650 174.900 0.067 0.000 1.389 170 G CA -0.295 44.851 45.100 0.076 0.000 0.998 170 G HN 0.643 nan 8.290 nan 0.000 0.502 171 D N -0.490 119.952 120.400 0.069 0.000 2.934 171 D HA 0.508 5.139 4.640 -0.015 0.000 0.230 171 D C -1.778 174.585 176.300 0.105 0.000 1.204 171 D CA -0.499 53.540 54.000 0.066 0.000 0.873 171 D CB 2.160 42.956 40.800 -0.006 0.000 1.645 171 D HN 0.353 nan 8.370 nan 0.000 0.502 172 Y N 2.669 122.960 120.300 -0.015 0.000 2.350 172 Y HA 0.715 5.255 4.550 -0.017 0.000 0.338 172 Y C -1.415 174.412 175.900 -0.121 0.000 0.961 172 Y CA -0.641 57.430 58.100 -0.048 0.000 1.100 172 Y CB 1.385 39.851 38.460 0.010 0.000 1.179 172 Y HN 0.509 nan 8.280 nan 0.000 0.454 173 A N 4.568 127.042 122.820 -0.578 0.000 2.454 173 A HA 0.757 5.068 4.320 -0.015 0.000 0.302 173 A C -2.093 175.103 177.584 -0.647 0.000 1.079 173 A CA -0.604 51.143 52.037 -0.484 0.000 0.731 173 A CB 1.360 20.243 19.000 -0.196 0.000 1.299 173 A HN 0.914 nan 8.150 nan 0.000 0.413 174 H N -0.615 118.127 119.070 -0.548 0.000 3.123 174 H HA 0.697 5.242 4.556 -0.018 0.000 0.346 174 H C -1.152 174.077 175.328 -0.166 0.000 1.138 174 H CA 0.562 56.351 56.048 -0.431 0.000 1.273 174 H CB 1.916 31.402 29.762 -0.460 0.000 1.926 174 H HN 0.890 nan 8.280 nan 0.000 0.524 175 T N 2.633 116.850 114.554 -0.561 0.000 2.889 175 T HA 0.244 4.585 4.350 -0.015 0.000 0.315 175 T C -0.083 174.467 174.700 -0.251 0.000 1.291 175 T CA -0.461 61.428 62.100 -0.352 0.000 1.028 175 T CB 1.027 69.923 68.868 0.046 0.000 1.235 175 T HN 0.860 nan 8.240 nan 0.000 0.491 176 H N 1.705 120.650 119.070 -0.207 0.000 2.562 176 H HA 0.347 4.892 4.556 -0.017 0.000 0.267 176 H C 1.581 176.878 175.328 -0.051 0.000 0.959 176 H CA -0.076 55.911 56.048 -0.102 0.000 1.204 176 H CB 0.358 30.105 29.762 -0.026 0.000 1.430 176 H HN 1.033 nan 8.280 nan 0.000 0.545 177 G N 0.944 109.799 108.800 0.091 0.000 2.601 177 G HA2 -0.312 3.639 3.960 -0.015 0.000 0.261 177 G HA3 -0.312 3.639 3.960 -0.015 0.000 0.261 177 G C -0.598 174.351 174.900 0.082 0.000 1.289 177 G CA 0.303 45.410 45.100 0.011 0.000 0.920 177 G HN 0.517 nan 8.290 nan 0.000 0.571 178 Y N -2.065 118.251 120.300 0.026 0.000 2.669 178 Y HA 0.715 5.255 4.550 -0.017 0.000 0.335 178 Y C -0.253 175.647 175.900 0.001 0.000 1.116 178 Y CA -1.046 57.062 58.100 0.014 0.000 1.081 178 Y CB 0.891 39.352 38.460 0.002 0.000 1.297 178 Y HN 0.635 nan 8.280 nan 0.000 0.484 179 D N 0.947 121.437 120.400 0.149 0.000 2.358 179 D HA 0.131 4.762 4.640 -0.015 0.000 0.258 179 D C 1.055 177.407 176.300 0.087 0.000 1.223 179 D CA -0.001 54.026 54.000 0.044 0.000 0.886 179 D CB 1.618 42.444 40.800 0.042 0.000 1.120 179 D HN 0.705 nan 8.370 nan 0.000 0.482 180 V N 2.190 122.078 119.914 -0.044 0.000 2.970 180 V HA -0.082 4.029 4.120 -0.015 0.000 0.260 180 V C 1.718 177.803 176.094 -0.017 0.000 1.100 180 V CA 1.058 63.369 62.300 0.020 0.000 1.122 180 V CB -0.610 31.215 31.823 0.004 0.000 0.721 180 V HN 0.600 nan 8.190 nan 0.000 0.483 181 V N -0.625 119.257 119.914 -0.054 0.000 0.473 181 V HA -0.383 3.728 4.120 -0.015 0.000 0.092 181 V C 1.693 177.671 176.094 -0.192 0.000 2.433 181 V CA 1.842 64.087 62.300 -0.092 0.000 3.661 181 V CB -2.326 29.454 31.823 -0.071 0.000 0.941 181 V HN 2.316 nan 8.190 nan 0.000 0.987 182 A N -1.021 121.526 122.820 -0.456 0.000 2.687 182 A HA -0.263 4.048 4.320 -0.015 0.000 0.299 182 A C -0.026 177.305 177.584 -0.421 0.000 1.497 182 A CA 1.305 52.835 52.037 -0.845 0.000 0.751 182 A CB -2.092 16.647 19.000 -0.434 0.000 1.048 182 A HN 2.194 nan 8.150 nan 0.000 0.464 183 Y N 0.087 120.154 120.300 -0.389 0.000 2.721 183 Y HA 0.310 4.851 4.550 -0.015 0.000 0.329 183 Y C 1.488 177.362 175.900 -0.042 0.000 1.211 183 Y CA 1.357 59.351 58.100 -0.176 0.000 1.512 183 Y CB 0.024 38.381 38.460 -0.172 0.000 1.249 183 Y HN 1.851 nan 8.280 nan 0.000 0.549 184 G N 4.343 112.789 108.800 -0.590 0.000 2.213 184 G HA2 -0.301 3.650 3.960 -0.015 0.000 0.236 184 G HA3 -0.301 3.650 3.960 -0.015 0.000 0.236 184 G C 0.597 175.451 174.900 -0.076 0.000 0.991 184 G CA 0.291 45.179 45.100 -0.353 0.000 0.629 184 G HN 0.652 nan 8.290 nan 0.000 0.517 185 N N -0.172 118.485 118.700 -0.073 0.000 2.200 185 N HA 0.141 4.872 4.740 -0.015 0.000 0.224 185 N C 1.102 176.630 175.510 0.031 0.000 1.179 185 N CA 0.749 53.805 53.050 0.009 0.000 0.877 185 N CB 1.012 39.535 38.487 0.059 0.000 1.072 185 N HN 0.328 nan 8.380 nan 0.000 0.519 186 T N -0.592 113.934 114.554 -0.046 0.000 3.044 186 T HA 0.322 4.664 4.350 -0.015 0.000 0.260 186 T C 0.973 175.573 174.700 -0.166 0.000 1.019 186 T CA 0.494 62.556 62.100 -0.063 0.000 0.921 186 T CB 0.145 68.966 68.868 -0.078 0.000 1.053 186 T HN 0.451 nan 8.240 nan 0.000 0.533 187 G N 1.327 109.921 108.800 -0.345 0.000 2.527 187 G HA2 -0.383 3.568 3.960 -0.015 0.000 0.268 187 G HA3 -0.383 3.568 3.960 -0.015 0.000 0.268 187 G C 1.096 175.769 174.900 -0.380 0.000 1.175 187 G CA 1.019 45.623 45.100 -0.826 0.000 0.962 187 G HN 0.775 nan 8.290 nan 0.000 0.560 188 T N -1.785 112.596 114.554 -0.289 0.000 2.951 188 T HA 0.269 4.610 4.350 -0.015 0.000 0.268 188 T C 1.192 175.903 174.700 0.020 0.000 1.073 188 T CA 2.240 64.300 62.100 -0.068 0.000 1.134 188 T CB 0.096 68.960 68.868 -0.006 0.000 0.884 188 T HN 0.747 nan 8.240 nan 0.000 0.479 189 Q N -0.389 119.443 119.800 0.053 0.000 2.633 189 Q HA 0.750 5.081 4.340 -0.015 0.000 0.292 189 Q C -1.224 174.737 176.000 -0.065 0.000 1.089 189 Q CA -1.184 54.605 55.803 -0.024 0.000 0.811 189 Q CB 2.357 31.021 28.738 -0.125 0.000 1.472 189 Q HN 0.424 nan 8.270 nan 0.000 0.464 190 A N 0.620 123.392 122.820 -0.080 0.000 2.299 190 A HA 0.604 4.915 4.320 -0.015 0.000 0.332 190 A C -1.305 176.210 177.584 -0.116 0.000 1.131 190 A CA -0.484 51.508 52.037 -0.077 0.000 0.844 190 A CB 1.209 20.186 19.000 -0.039 0.000 1.251 190 A HN 0.606 nan 8.150 nan 0.000 0.486 191 Q N 0.227 119.968 119.800 -0.097 0.000 2.357 191 Q HA 0.395 4.726 4.340 -0.015 0.000 0.266 191 Q C 0.497 176.452 176.000 -0.074 0.000 1.021 191 Q CA 0.082 55.822 55.803 -0.106 0.000 0.784 191 Q CB 1.557 30.232 28.738 -0.105 0.000 1.243 191 Q HN 0.824 nan 8.270 nan 0.000 0.465 192 T N -2.666 111.848 114.554 -0.068 0.000 3.081 192 T HA -0.022 4.319 4.350 -0.015 0.000 0.250 192 T C 0.507 175.185 174.700 -0.036 0.000 1.100 192 T CA -0.230 61.845 62.100 -0.043 0.000 1.038 192 T CB -0.173 68.674 68.868 -0.036 0.000 0.962 192 T HN 0.613 nan 8.240 nan 0.000 0.516 193 D N 2.415 122.784 120.400 -0.052 0.000 2.474 193 D HA -0.079 4.552 4.640 -0.015 0.000 0.232 193 D C -0.238 176.033 176.300 -0.047 0.000 1.177 193 D CA -0.046 53.923 54.000 -0.052 0.000 0.876 193 D CB 0.224 40.982 40.800 -0.070 0.000 1.208 193 D HN 0.121 nan 8.370 nan 0.000 0.464 194 N N 1.452 120.127 118.700 -0.041 0.000 2.513 194 N HA 0.077 4.808 4.740 -0.015 0.000 0.268 194 N C -0.666 174.793 175.510 -0.086 0.000 1.180 194 N CA 0.132 53.155 53.050 -0.045 0.000 0.948 194 N CB 0.484 38.967 38.487 -0.007 0.000 1.083 194 N HN 0.412 nan 8.380 nan 0.000 0.455 195 D N 1.082 121.401 120.400 -0.134 0.000 2.462 195 D HA 0.275 4.907 4.640 -0.015 0.000 0.249 195 D C 0.607 176.841 176.300 -0.111 0.000 1.117 195 D CA -0.244 53.681 54.000 -0.126 0.000 0.900 195 D CB 1.025 41.743 40.800 -0.137 0.000 1.039 195 D HN 0.498 nan 8.370 nan 0.000 0.516 196 G N 0.440 109.217 108.800 -0.038 0.000 2.557 196 G HA2 0.616 4.567 3.960 -0.015 0.000 0.302 196 G HA3 0.616 4.567 3.960 -0.015 0.000 0.302 196 G C -1.117 173.865 174.900 0.138 0.000 1.311 196 G CA -0.616 44.500 45.100 0.027 0.000 1.030 196 G HN 0.345 nan 8.290 nan 0.000 0.509 197 F N -0.261 119.651 119.950 -0.064 0.000 2.588 197 F HA 0.620 5.138 4.527 -0.015 0.000 0.314 197 F C -1.133 174.640 175.800 -0.045 0.000 1.134 197 F CA -1.138 56.832 58.000 -0.051 0.000 0.961 197 F CB 1.866 40.829 39.000 -0.061 0.000 1.239 197 F HN 0.458 nan 8.300 nan 0.000 0.448 198 L N 5.714 126.654 121.223 -0.471 0.000 2.365 198 L HA 0.770 5.101 4.340 -0.015 0.000 0.273 198 L C -1.484 174.894 176.870 -0.821 0.000 1.000 198 L CA -0.238 54.303 54.840 -0.498 0.000 0.819 198 L CB 1.884 43.862 42.059 -0.135 0.000 1.284 198 L HN 0.617 nan 8.230 nan 0.000 0.418 199 S N 4.216 119.458 115.700 -0.764 0.000 2.614 199 S HA 0.578 5.039 4.470 -0.015 0.000 0.275 199 S C -1.508 172.880 174.600 -0.354 0.000 1.161 199 S CA -0.731 57.118 58.200 -0.586 0.000 0.969 199 S CB 1.321 64.095 63.200 -0.709 0.000 1.059 199 S HN 0.717 nan 8.310 nan 0.000 0.482 200 K N 2.897 123.205 120.400 -0.153 0.000 2.426 200 K HA 0.590 4.901 4.320 -0.015 0.000 0.254 200 K C -1.164 175.464 176.600 0.046 0.000 0.936 200 K CA -0.793 55.480 56.287 -0.022 0.000 0.801 200 K CB 2.176 34.716 32.500 0.067 0.000 1.139 200 K HN 0.596 nan 8.250 nan 0.000 0.424 201 T N 2.322 116.906 114.554 0.049 0.000 2.887 201 T HA 0.589 4.931 4.350 -0.015 0.000 0.288 201 T C -1.031 173.733 174.700 0.106 0.000 1.021 201 T CA -0.774 61.378 62.100 0.086 0.000 1.000 201 T CB 1.241 70.104 68.868 -0.009 0.000 1.034 201 T HN 0.144 nan 8.240 nan 0.000 0.467 202 L N 2.236 123.549 121.223 0.149 0.000 2.409 202 L HA 0.697 5.028 4.340 -0.015 0.000 0.262 202 L C -1.310 175.692 176.870 0.220 0.000 0.992 202 L CA -0.918 54.015 54.840 0.155 0.000 0.817 202 L CB 1.883 44.020 42.059 0.130 0.000 1.350 202 L HN 0.814 nan 8.230 nan 0.000 0.411 203 Y N 0.898 121.226 120.300 0.046 0.000 2.480 203 Y HA 0.726 5.267 4.550 -0.015 0.000 0.329 203 Y C -0.566 175.355 175.900 0.034 0.000 1.127 203 Y CA -0.597 57.528 58.100 0.042 0.000 1.037 203 Y CB 2.294 40.760 38.460 0.009 0.000 1.320 203 Y HN 0.618 nan 8.280 nan 0.000 0.446 204 G N 2.590 111.127 108.800 -0.438 0.000 2.719 204 G HA2 0.781 4.733 3.960 -0.015 0.000 0.298 204 G HA3 0.781 4.733 3.960 -0.015 0.000 0.298 204 G C -2.112 172.550 174.900 -0.395 0.000 1.411 204 G CA -0.343 44.607 45.100 -0.251 0.000 0.991 204 G HN 1.050 nan 8.290 nan 0.000 0.509 205 A N 0.577 123.317 122.820 -0.134 0.000 2.556 205 A HA 0.908 5.219 4.320 -0.015 0.000 0.294 205 A C -1.790 175.856 177.584 0.103 0.000 1.091 205 A CA -0.628 51.405 52.037 -0.006 0.000 0.704 205 A CB 1.861 20.884 19.000 0.039 0.000 1.300 205 A HN 0.866 nan 8.150 nan 0.000 0.406 206 L N 0.154 121.472 121.223 0.160 0.000 2.438 206 L HA 0.648 4.979 4.340 -0.015 0.000 0.270 206 L C -0.074 176.929 176.870 0.222 0.000 0.972 206 L CA -0.261 54.678 54.840 0.164 0.000 0.831 206 L CB 2.018 44.167 42.059 0.149 0.000 1.273 206 L HN 0.722 nan 8.230 nan 0.000 0.405 207 E N 0.915 121.229 120.200 0.190 0.000 2.227 207 E HA 0.645 4.986 4.350 -0.015 0.000 0.268 207 E C -1.844 174.869 176.600 0.187 0.000 0.907 207 E CA -0.619 55.913 56.400 0.220 0.000 0.786 207 E CB 2.001 31.796 29.700 0.159 0.000 1.191 207 E HN 0.650 nan 8.360 nan 0.000 0.411 208 H N 1.989 121.101 119.070 0.070 0.000 2.856 208 H HA 0.437 4.984 4.556 -0.015 0.000 0.355 208 H C -0.959 174.312 175.328 -0.095 0.000 1.079 208 H CA -0.640 55.350 56.048 -0.096 0.000 1.240 208 H CB 1.313 30.899 29.762 -0.294 0.000 1.701 208 H HN 0.397 nan 8.280 nan 0.000 0.527 209 N N 5.344 123.660 118.700 -0.640 0.000 2.485 209 N HA 0.072 4.803 4.740 -0.015 0.000 0.243 209 N C 0.145 175.353 175.510 -0.503 0.000 0.987 209 N CA -0.038 52.806 53.050 -0.343 0.000 0.940 209 N CB 0.528 38.925 38.487 -0.150 0.000 1.122 209 N HN 0.531 nan 8.380 nan 0.000 0.509 210 F N 0.442 120.449 119.950 0.095 0.000 2.206 210 F HA -0.081 4.437 4.527 -0.015 0.000 0.298 210 F C 1.828 177.719 175.800 0.152 0.000 1.090 210 F CA 0.579 58.703 58.000 0.206 0.000 1.323 210 F CB 0.063 39.209 39.000 0.244 0.000 1.028 210 F HN 0.331 nan 8.300 nan 0.000 0.492 211 T N -4.891 109.886 114.554 0.371 0.000 2.671 211 T HA 0.204 4.546 4.350 -0.015 0.000 0.300 211 T C 0.282 175.097 174.700 0.192 0.000 1.238 211 T CA -0.715 61.547 62.100 0.269 0.000 1.020 211 T CB 1.226 70.311 68.868 0.362 0.000 1.503 211 T HN -0.180 nan 8.240 nan 0.000 0.497 212 D N 0.195 120.674 120.400 0.132 0.000 2.218 212 D HA 0.029 4.660 4.640 -0.015 0.000 0.204 212 D C 1.982 178.300 176.300 0.029 0.000 0.976 212 D CA 1.554 55.592 54.000 0.064 0.000 0.853 212 D CB -0.246 40.578 40.800 0.040 0.000 0.939 212 D HN 0.678 nan 8.370 nan 0.000 0.481 213 A N -0.135 122.711 122.820 0.043 0.000 1.924 213 A HA 0.060 4.371 4.320 -0.015 0.000 0.211 213 A C 0.509 178.030 177.584 -0.104 0.000 1.198 213 A CA -0.020 51.907 52.037 -0.183 0.000 0.657 213 A CB -0.294 18.480 19.000 -0.377 0.000 0.852 213 A HN 0.080 nan 8.150 nan 0.000 0.454 214 W N 1.228 122.647 121.300 0.199 0.000 2.365 214 W HA 0.519 5.170 4.660 -0.015 0.000 0.316 214 W C 0.081 176.819 176.519 0.365 0.000 1.164 214 W CA 0.297 57.826 57.345 0.306 0.000 1.204 214 W CB 1.200 30.844 29.460 0.307 0.000 1.213 214 W HN 0.284 nan 8.180 nan 0.000 0.539 215 S N 1.757 117.842 115.700 0.642 0.000 2.564 215 S HA 0.919 5.380 4.470 -0.015 0.000 0.274 215 S C -0.507 174.490 174.600 0.662 0.000 1.124 215 S CA -1.083 57.473 58.200 0.593 0.000 0.869 215 S CB 1.857 65.265 63.200 0.348 0.000 1.105 215 S HN 0.665 nan 8.310 nan 0.000 0.472 216 G N 0.361 109.578 108.800 0.695 0.000 2.630 216 G HA2 0.855 4.806 3.960 -0.015 0.000 0.296 216 G HA3 0.855 4.806 3.960 -0.015 0.000 0.296 216 G C -1.324 173.868 174.900 0.487 0.000 1.285 216 G CA -1.079 44.363 45.100 0.570 0.000 0.958 216 G HN 1.270 nan 8.290 nan 0.000 0.479 217 F N -1.198 118.910 119.950 0.264 0.000 2.665 217 F HA 0.757 5.275 4.527 -0.015 0.000 0.308 217 F C -1.513 174.398 175.800 0.186 0.000 1.112 217 F CA -1.424 56.697 58.000 0.201 0.000 0.972 217 F CB 1.569 40.676 39.000 0.178 0.000 1.295 217 F HN 0.459 nan 8.300 nan 0.000 0.440 218 V N 3.159 123.297 119.914 0.374 0.000 2.709 218 V HA 0.720 4.831 4.120 -0.015 0.000 0.308 218 V C -0.833 175.486 176.094 0.375 0.000 1.062 218 V CA -0.768 61.720 62.300 0.313 0.000 0.901 218 V CB 1.944 33.896 31.823 0.215 0.000 1.003 218 V HN 0.982 nan 8.190 nan 0.000 0.425 219 R N 2.078 122.803 120.500 0.376 0.000 2.548 219 R HA 0.712 5.043 4.340 -0.015 0.000 0.280 219 R C -0.726 175.531 176.300 -0.071 0.000 1.061 219 R CA -0.276 55.916 56.100 0.153 0.000 0.915 219 R CB 2.241 32.687 30.300 0.244 0.000 1.210 219 R HN 0.995 nan 8.270 nan 0.000 0.442 220 G N 2.725 111.179 108.800 -0.578 0.000 2.696 220 G HA2 0.621 4.572 3.960 -0.015 0.000 0.295 220 G HA3 0.621 4.572 3.960 -0.015 0.000 0.295 220 G C -2.076 172.257 174.900 -0.945 0.000 1.398 220 G CA -0.518 43.695 45.100 -1.479 0.000 0.920 220 G HN 0.556 nan 8.290 nan 0.000 0.492 221 Y N -1.338 118.467 120.300 -0.825 0.000 2.641 221 Y HA 0.825 5.367 4.550 -0.015 0.000 0.333 221 Y C -0.283 175.483 175.900 -0.224 0.000 1.174 221 Y CA -1.251 56.647 58.100 -0.337 0.000 1.057 221 Y CB 1.173 39.623 38.460 -0.016 0.000 1.322 221 Y HN 1.250 nan 8.280 nan 0.000 0.457 222 G N 0.848 109.774 108.800 0.210 0.000 2.698 222 G HA2 0.609 4.560 3.960 -0.015 0.000 0.293 222 G HA3 0.609 4.560 3.960 -0.015 0.000 0.293 222 G C -2.444 172.588 174.900 0.220 0.000 1.437 222 G CA -0.863 44.291 45.100 0.090 0.000 0.852 222 G HN 1.264 nan 8.290 nan 0.000 0.499 223 Y N -0.807 119.551 120.300 0.097 0.000 2.544 223 Y HA 0.777 5.318 4.550 -0.015 0.000 0.342 223 Y C -1.587 174.333 175.900 0.034 0.000 1.062 223 Y CA -1.642 56.479 58.100 0.035 0.000 1.023 223 Y CB 2.520 40.954 38.460 -0.043 0.000 1.308 223 Y HN 0.479 nan 8.280 nan 0.000 0.457 224 D N 2.075 122.560 120.400 0.142 0.000 2.542 224 D HA 0.323 4.954 4.640 -0.015 0.000 0.252 224 D C -1.719 174.533 176.300 -0.080 0.000 1.222 224 D CA -0.333 53.656 54.000 -0.018 0.000 0.895 224 D CB 1.007 41.869 40.800 0.103 0.000 1.207 224 D HN 0.689 nan 8.370 nan 0.000 0.558 225 N N 2.269 120.893 118.700 -0.127 0.000 2.314 225 N HA 0.402 5.133 4.740 -0.015 0.000 0.294 225 N C -0.857 174.610 175.510 -0.072 0.000 1.029 225 N CA -0.541 52.458 53.050 -0.084 0.000 0.845 225 N CB 2.420 41.001 38.487 0.157 0.000 1.321 225 N HN 0.389 nan 8.380 nan 0.000 0.481 226 R N 0.840 121.303 120.500 -0.063 0.000 2.494 226 R HA 0.626 4.957 4.340 -0.015 0.000 0.305 226 R C -1.220 175.190 176.300 0.183 0.000 0.959 226 R CA -0.309 55.822 56.100 0.051 0.000 0.864 226 R CB 0.894 31.211 30.300 0.029 0.000 1.159 226 R HN 0.449 nan 8.270 nan 0.000 0.446 227 T N 3.367 118.050 114.554 0.215 0.000 2.841 227 T HA 0.319 4.660 4.350 -0.015 0.000 0.285 227 T C -0.850 173.927 174.700 0.128 0.000 0.991 227 T CA -0.726 61.526 62.100 0.253 0.000 0.966 227 T CB 1.290 70.296 68.868 0.231 0.000 0.962 227 T HN 0.637 nan 8.240 nan 0.000 0.438 228 N N 1.972 120.707 118.700 0.059 0.000 2.509 228 N HA 0.662 5.393 4.740 -0.015 0.000 0.287 228 N C -0.813 174.713 175.510 0.026 0.000 1.121 228 N CA -0.631 52.375 53.050 -0.072 0.000 0.977 228 N CB 0.953 39.381 38.487 -0.098 0.000 1.167 228 N HN 0.742 nan 8.380 nan 0.000 0.476 229 Y N -2.059 118.194 120.300 -0.079 0.000 2.840 229 Y HA 0.625 5.166 4.550 -0.015 0.000 0.324 229 Y C -1.698 174.174 175.900 -0.047 0.000 1.378 229 Y CA -1.353 56.714 58.100 -0.056 0.000 1.077 229 Y CB 1.006 39.447 38.460 -0.031 0.000 1.361 229 Y HN 0.204 nan 8.280 nan 0.000 0.459 230 D N 0.380 120.901 120.400 0.201 0.000 2.350 230 D HA 0.766 5.397 4.640 -0.015 0.000 0.245 230 D C -0.834 175.581 176.300 0.192 0.000 1.036 230 D CA -0.216 53.830 54.000 0.077 0.000 0.848 230 D CB 2.020 42.830 40.800 0.017 0.000 1.307 230 D HN 0.960 nan 8.370 nan 0.000 0.469 231 A N 0.881 123.771 122.820 0.117 0.000 2.524 231 A HA 0.478 4.790 4.320 -0.015 0.000 0.289 231 A C -1.512 176.175 177.584 0.171 0.000 1.248 231 A CA -0.760 51.390 52.037 0.188 0.000 0.712 231 A CB 0.469 19.596 19.000 0.212 0.000 1.312 231 A HN 0.500 nan 8.150 nan 0.000 0.441 232 Y N 0.648 120.997 120.300 0.082 0.000 2.605 232 Y HA 0.333 4.874 4.550 -0.015 0.000 0.336 232 Y C -0.487 175.479 175.900 0.110 0.000 1.111 232 Y CA 0.883 59.027 58.100 0.072 0.000 1.422 232 Y CB -0.026 38.456 38.460 0.037 0.000 1.193 232 Y HN 0.569 nan 8.280 nan 0.000 0.526 233 Y N 5.549 125.746 120.300 -0.172 0.000 2.342 233 Y HA 0.475 5.017 4.550 -0.014 0.000 0.334 233 Y C -0.644 175.182 175.900 -0.124 0.000 1.067 233 Y CA -0.422 57.630 58.100 -0.081 0.000 1.128 233 Y CB 1.176 39.584 38.460 -0.087 0.000 1.200 233 Y HN 0.546 nan 8.280 nan 0.000 0.464 234 S N 8.335 123.657 115.700 -0.630 0.000 2.619 234 S HA 0.509 4.970 4.470 -0.015 0.000 0.280 234 S C -3.097 171.080 174.600 -0.705 0.000 1.150 234 S CA -1.707 56.209 58.200 -0.473 0.000 0.978 234 S CB 1.284 64.459 63.200 -0.041 0.000 1.041 234 S HN 0.533 nan 8.310 nan 0.000 0.485 235 P HA 0.242 nan 4.420 nan 0.000 0.268 235 P C 0.968 178.157 177.300 -0.185 0.000 1.204 235 P CA 1.067 63.944 63.100 -0.372 0.000 0.768 235 P CB 0.363 32.004 31.700 -0.098 0.000 0.842 236 G N 1.628 110.367 108.800 -0.101 0.000 2.168 236 G HA2 -0.222 3.729 3.960 -0.015 0.000 0.263 236 G HA3 -0.222 3.729 3.960 -0.015 0.000 0.263 236 G C 0.163 175.038 174.900 -0.041 0.000 0.977 236 G CA 0.227 45.305 45.100 -0.036 0.000 0.659 236 G HN 0.656 nan 8.290 nan 0.000 0.533 237 S N 0.822 116.466 115.700 -0.094 0.000 2.513 237 S HA 0.648 5.109 4.470 -0.015 0.000 0.299 237 S C -2.355 172.239 174.600 -0.010 0.000 1.087 237 S CA -1.002 57.169 58.200 -0.049 0.000 1.012 237 S CB 2.264 65.431 63.200 -0.054 0.000 1.044 237 S HN 0.171 nan 8.310 nan 0.000 0.485 238 P HA 0.057 nan 4.420 nan 0.000 0.261 238 P C -1.013 176.325 177.300 0.063 0.000 1.173 238 P CA -0.278 62.856 63.100 0.056 0.000 0.760 238 P CB 0.215 31.945 31.700 0.051 0.000 0.783 239 L N 5.205 126.475 121.223 0.078 0.000 2.272 239 L HA 0.269 4.600 4.340 -0.015 0.000 0.284 239 L C -0.661 176.198 176.870 -0.018 0.000 1.045 239 L CA -0.157 54.731 54.840 0.080 0.000 0.842 239 L CB -0.051 42.102 42.059 0.156 0.000 1.224 239 L HN 0.220 nan 8.230 nan 0.000 0.430 240 L N 5.658 126.886 121.223 0.009 0.000 2.385 240 L HA 0.296 4.627 4.340 -0.015 0.000 0.285 240 L C -0.054 176.719 176.870 -0.161 0.000 1.125 240 L CA -0.093 54.730 54.840 -0.028 0.000 0.890 240 L CB -0.078 42.033 42.059 0.087 0.000 1.251 240 L HN 0.668 nan 8.230 nan 0.000 0.445 241 D N -0.414 119.701 120.400 -0.475 0.000 2.636 241 D HA 0.113 4.745 4.640 -0.015 0.000 0.270 241 D C -0.076 175.526 176.300 -1.164 0.000 1.430 241 D CA -0.199 53.215 54.000 -0.976 0.000 0.796 241 D CB 0.695 41.187 40.800 -0.513 0.000 1.117 241 D HN 0.213 nan 8.370 nan 0.000 0.480 242 T N 0.039 114.054 114.554 -0.898 0.000 2.956 242 T HA 0.515 4.856 4.350 -0.015 0.000 0.312 242 T C -1.236 173.277 174.700 -0.312 0.000 1.151 242 T CA -0.844 60.855 62.100 -0.669 0.000 1.024 242 T CB 2.746 71.038 68.868 -0.960 0.000 1.140 242 T HN 0.104 nan 8.240 nan 0.000 0.473 243 R N 1.152 121.674 120.500 0.036 0.000 2.513 243 R HA 0.604 4.935 4.340 -0.015 0.000 0.301 243 R C -1.472 174.993 176.300 0.274 0.000 0.968 243 R CA -0.720 55.541 56.100 0.268 0.000 0.872 243 R CB 1.096 31.573 30.300 0.296 0.000 1.177 243 R HN 0.335 nan 8.270 nan 0.000 0.444 244 K N 4.748 125.374 120.400 0.376 0.000 2.367 244 K HA 0.317 4.628 4.320 -0.015 0.000 0.263 244 K C -0.992 175.662 176.600 0.090 0.000 1.000 244 K CA -0.646 55.740 56.287 0.165 0.000 0.891 244 K CB 1.062 33.656 32.500 0.157 0.000 1.117 244 K HN 0.497 nan 8.250 nan 0.000 0.443 245 L N 3.751 124.938 121.223 -0.060 0.000 2.287 245 L HA 0.579 4.910 4.340 -0.015 0.000 0.287 245 L C -1.438 175.326 176.870 -0.176 0.000 1.022 245 L CA -0.333 54.498 54.840 -0.016 0.000 0.814 245 L CB 0.532 42.636 42.059 0.075 0.000 1.217 245 L HN 0.632 nan 8.230 nan 0.000 0.420 246 Y N 3.222 123.536 120.300 0.024 0.000 2.352 246 Y HA 0.719 5.261 4.550 -0.014 0.000 0.339 246 Y C 0.306 176.097 175.900 -0.181 0.000 0.992 246 Y CA -0.486 57.595 58.100 -0.032 0.000 1.100 246 Y CB 2.062 40.551 38.460 0.048 0.000 1.192 246 Y HN 0.681 nan 8.280 nan 0.000 0.458 247 S N 1.263 116.819 115.700 -0.240 0.000 2.564 247 S HA 0.953 5.414 4.470 -0.015 0.000 0.274 247 S C -1.063 173.330 174.600 -0.345 0.000 1.124 247 S CA -0.594 57.392 58.200 -0.355 0.000 0.869 247 S CB 1.695 64.604 63.200 -0.485 0.000 1.105 247 S HN 0.925 nan 8.310 nan 0.000 0.472 248 Q N 0.398 120.055 119.800 -0.238 0.000 2.421 248 Q HA 0.846 5.177 4.340 -0.015 0.000 0.280 248 Q C -0.817 174.924 176.000 -0.431 0.000 1.085 248 Q CA -1.022 54.617 55.803 -0.272 0.000 0.807 248 Q CB 2.056 30.789 28.738 -0.009 0.000 1.405 248 Q HN 1.128 nan 8.270 nan 0.000 0.419 249 S N -0.264 114.971 115.700 -0.775 0.000 2.548 249 S HA 0.805 5.266 4.470 -0.015 0.000 0.276 249 S C -1.698 172.476 174.600 -0.711 0.000 1.129 249 S CA -0.547 57.243 58.200 -0.684 0.000 0.931 249 S CB 0.877 63.561 63.200 -0.860 0.000 1.068 249 S HN 0.654 nan 8.310 nan 0.000 0.480 250 W N 1.411 122.661 121.300 -0.083 0.000 2.715 250 W HA 0.512 5.163 4.660 -0.015 0.000 0.331 250 W C -1.137 175.452 176.519 0.116 0.000 1.031 250 W CA -0.299 57.070 57.345 0.040 0.000 1.237 250 W CB 1.514 31.044 29.460 0.116 0.000 1.378 250 W HN 0.435 nan 8.180 nan 0.000 0.454 251 D N 2.203 122.813 120.400 0.350 0.000 2.505 251 D HA 0.700 5.331 4.640 -0.015 0.000 0.249 251 D C -0.767 175.703 176.300 0.283 0.000 1.082 251 D CA -0.401 53.812 54.000 0.355 0.000 0.839 251 D CB 1.882 42.968 40.800 0.477 0.000 1.317 251 D HN 0.326 nan 8.370 nan 0.000 0.497 252 A N 1.028 123.890 122.820 0.070 0.000 2.374 252 A HA 0.950 5.261 4.320 -0.015 0.000 0.317 252 A C -0.047 177.210 177.584 -0.546 0.000 1.094 252 A CA -0.483 51.406 52.037 -0.247 0.000 0.765 252 A CB 1.860 20.816 19.000 -0.073 0.000 1.268 252 A HN 0.566 nan 8.150 nan 0.000 0.438 253 G N -0.485 107.683 108.800 -1.053 0.000 2.649 253 G HA2 0.594 4.545 3.960 -0.015 0.000 0.290 253 G HA3 0.594 4.545 3.960 -0.015 0.000 0.290 253 G C -1.930 172.831 174.900 -0.231 0.000 1.426 253 G CA -0.549 44.195 45.100 -0.593 0.000 0.794 253 G HN 0.765 nan 8.290 nan 0.000 0.483 254 L N 0.111 121.390 121.223 0.094 0.000 2.431 254 L HA 0.672 5.003 4.340 -0.015 0.000 0.266 254 L C -0.332 176.766 176.870 0.379 0.000 0.978 254 L CA -0.838 54.172 54.840 0.283 0.000 0.822 254 L CB 2.626 44.848 42.059 0.272 0.000 1.310 254 L HN 0.478 nan 8.230 nan 0.000 0.409 255 R N 1.845 122.595 120.500 0.418 0.000 2.744 255 R HA 0.478 4.809 4.340 -0.015 0.000 0.279 255 R C -1.819 174.571 176.300 0.149 0.000 0.977 255 R CA -0.900 55.387 56.100 0.312 0.000 0.906 255 R CB 3.078 33.555 30.300 0.294 0.000 1.197 255 R HN 0.412 nan 8.270 nan 0.000 0.463 256 Y N 1.896 122.076 120.300 -0.200 0.000 2.350 256 Y HA 0.318 4.860 4.550 -0.015 0.000 0.338 256 Y C -0.865 174.899 175.900 -0.226 0.000 0.961 256 Y CA -0.827 56.943 58.100 -0.549 0.000 1.100 256 Y CB 1.516 39.373 38.460 -1.006 0.000 1.179 256 Y HN 0.474 nan 8.280 nan 0.000 0.454 257 N N 4.563 122.821 118.700 -0.737 0.000 2.851 257 N HA 0.287 5.018 4.740 -0.015 0.000 0.248 257 N C -0.341 174.729 175.510 -0.733 0.000 1.221 257 N CA -0.021 52.731 53.050 -0.498 0.000 0.847 257 N CB 0.756 39.115 38.487 -0.212 0.000 1.150 257 N HN 0.989 nan 8.380 nan 0.000 0.507 258 G N 0.302 108.600 108.800 -0.836 0.000 2.616 258 G HA2 0.330 4.281 3.960 -0.015 0.000 0.268 258 G HA3 0.330 4.281 3.960 -0.015 0.000 0.268 258 G C 0.962 175.751 174.900 -0.185 0.000 1.213 258 G CA 0.375 45.193 45.100 -0.470 0.000 0.926 258 G HN 0.546 nan 8.290 nan 0.000 0.523 259 E N -0.574 119.574 120.200 -0.086 0.000 2.058 259 E HA -0.097 4.244 4.350 -0.015 0.000 0.194 259 E C 2.251 178.823 176.600 -0.047 0.000 0.997 259 E CA 1.696 58.064 56.400 -0.054 0.000 0.801 259 E CB -0.324 29.363 29.700 -0.023 0.000 0.746 259 E HN 0.305 nan 8.360 nan 0.000 0.450 260 L N -1.468 119.740 121.223 -0.024 0.000 2.445 260 L HA 0.374 4.705 4.340 -0.015 0.000 0.207 260 L C 0.864 177.708 176.870 -0.043 0.000 1.053 260 L CA 0.299 55.120 54.840 -0.032 0.000 0.841 260 L CB 0.456 42.504 42.059 -0.018 0.000 1.074 260 L HN 0.292 nan 8.230 nan 0.000 0.479 261 I N 0.199 120.776 120.570 0.011 0.000 2.385 261 I HA 0.214 4.375 4.170 -0.015 0.000 0.294 261 I C -0.281 175.855 176.117 0.032 0.000 0.988 261 I CA -0.233 61.078 61.300 0.018 0.000 1.265 261 I CB 0.988 39.045 38.000 0.095 0.000 1.388 261 I HN 0.003 nan 8.210 nan 0.000 0.480 262 K N 4.062 124.392 120.400 -0.118 0.000 2.422 262 K HA 0.694 5.005 4.320 -0.015 0.000 0.251 262 K C -1.077 175.472 176.600 -0.086 0.000 0.933 262 K CA -0.734 55.483 56.287 -0.116 0.000 0.798 262 K CB 2.443 34.766 32.500 -0.296 0.000 1.238 262 K HN 0.486 nan 8.250 nan 0.000 0.428 263 S N 1.444 117.270 115.700 0.210 0.000 2.564 263 S HA 0.387 4.848 4.470 -0.015 0.000 0.274 263 S C -2.112 172.762 174.600 0.457 0.000 1.124 263 S CA -0.689 57.704 58.200 0.321 0.000 0.869 263 S CB 1.349 64.703 63.200 0.257 0.000 1.105 263 S HN 0.638 nan 8.310 nan 0.000 0.472 264 Q N 2.316 122.415 119.800 0.499 0.000 2.353 264 Q HA 0.713 5.044 4.340 -0.015 0.000 0.275 264 Q C -2.165 174.148 176.000 0.522 0.000 1.029 264 Q CA -1.036 55.028 55.803 0.433 0.000 0.848 264 Q CB 1.683 30.593 28.738 0.286 0.000 1.390 264 Q HN 0.475 nan 8.270 nan 0.000 0.401 265 L N 3.467 124.941 121.223 0.418 0.000 2.415 265 L HA 0.618 4.949 4.340 -0.015 0.000 0.268 265 L C -1.962 175.049 176.870 0.235 0.000 0.984 265 L CA -0.367 54.681 54.840 0.346 0.000 0.853 265 L CB 1.599 43.779 42.059 0.200 0.000 1.215 265 L HN 0.809 nan 8.230 nan 0.000 0.419 266 I N 3.342 124.062 120.570 0.249 0.000 2.509 266 I HA 0.492 4.653 4.170 -0.015 0.000 0.293 266 I C -0.194 176.051 176.117 0.212 0.000 1.020 266 I CA -0.489 60.941 61.300 0.217 0.000 1.088 266 I CB 2.316 40.495 38.000 0.298 0.000 1.267 266 I HN 0.488 nan 8.210 nan 0.000 0.430 267 T N 3.654 118.310 114.554 0.170 0.000 2.863 267 T HA 0.612 4.953 4.350 -0.015 0.000 0.285 267 T C -1.118 173.721 174.700 0.232 0.000 1.009 267 T CA -0.370 61.848 62.100 0.198 0.000 0.989 267 T CB 1.420 70.370 68.868 0.137 0.000 1.004 267 T HN 0.612 nan 8.240 nan 0.000 0.455 268 S N 2.905 118.773 115.700 0.281 0.000 2.533 268 S HA 0.628 5.089 4.470 -0.015 0.000 0.271 268 S C -2.221 172.578 174.600 0.332 0.000 1.143 268 S CA -0.591 57.779 58.200 0.283 0.000 0.891 268 S CB 1.291 64.629 63.200 0.230 0.000 1.105 268 S HN 0.682 nan 8.310 nan 0.000 0.468 269 Y N 2.828 123.217 120.300 0.148 0.000 2.329 269 Y HA 0.674 5.215 4.550 -0.015 0.000 0.328 269 Y C -0.907 175.000 175.900 0.012 0.000 0.992 269 Y CA -0.369 57.763 58.100 0.053 0.000 1.151 269 Y CB 1.686 40.212 38.460 0.111 0.000 1.150 269 Y HN 0.595 nan 8.280 nan 0.000 0.450 270 S N 5.913 121.262 115.700 -0.585 0.000 2.501 270 S HA 0.390 4.851 4.470 -0.015 0.000 0.301 270 S C -1.567 172.567 174.600 -0.776 0.000 1.096 270 S CA -0.638 57.221 58.200 -0.568 0.000 1.063 270 S CB 0.957 63.986 63.200 -0.285 0.000 1.042 270 S HN 0.756 nan 8.310 nan 0.000 0.494 271 H N 1.480 120.158 119.070 -0.652 0.000 2.782 271 H HA 0.545 5.092 4.556 -0.015 0.000 0.347 271 H C -1.367 173.823 175.328 -0.231 0.000 1.038 271 H CA -0.488 55.312 56.048 -0.414 0.000 1.255 271 H CB 1.486 31.055 29.762 -0.323 0.000 1.623 271 H HN 0.689 nan 8.280 nan 0.000 0.525 272 S N 4.797 120.182 115.700 -0.524 0.000 2.526 272 S HA 0.584 5.045 4.470 -0.015 0.000 0.293 272 S C -0.932 173.371 174.600 -0.494 0.000 1.092 272 S CA -1.066 56.885 58.200 -0.416 0.000 0.980 272 S CB 2.698 65.766 63.200 -0.219 0.000 1.048 272 S HN 0.616 nan 8.310 nan 0.000 0.483 273 K N 1.305 121.527 120.400 -0.298 0.000 2.426 273 K HA 0.435 4.746 4.320 -0.015 0.000 0.254 273 K C -1.890 174.638 176.600 -0.119 0.000 0.936 273 K CA -0.519 55.615 56.287 -0.255 0.000 0.801 273 K CB 1.699 34.100 32.500 -0.165 0.000 1.139 273 K HN 0.707 nan 8.250 nan 0.000 0.424 274 D N 3.265 123.509 120.400 -0.260 0.000 2.358 274 D HA 0.199 4.830 4.640 -0.015 0.000 0.253 274 D C -1.284 174.933 176.300 -0.138 0.000 1.288 274 D CA -0.310 53.630 54.000 -0.100 0.000 0.950 274 D CB 0.335 41.096 40.800 -0.066 0.000 1.197 274 D HN 0.280 nan 8.370 nan 0.000 0.550 275 Y N 1.383 121.752 120.300 0.115 0.000 2.354 275 Y HA 0.491 5.033 4.550 -0.015 0.000 0.322 275 Y C 1.109 177.128 175.900 0.198 0.000 1.253 275 Y CA -0.544 57.617 58.100 0.102 0.000 1.272 275 Y CB 1.238 39.701 38.460 0.005 0.000 1.255 275 Y HN 0.170 nan 8.280 nan 0.000 0.500 276 N N 1.145 120.080 118.700 0.392 0.000 2.235 276 N HA 0.395 5.126 4.740 -0.015 0.000 0.293 276 N C -1.870 173.879 175.510 0.398 0.000 1.083 276 N CA -0.705 52.573 53.050 0.380 0.000 0.801 276 N CB 2.981 41.629 38.487 0.269 0.000 1.559 276 N HN 0.732 nan 8.380 nan 0.000 0.472 277 Y N -1.714 118.607 120.300 0.034 0.000 2.620 277 Y HA 0.319 4.860 4.550 -0.015 0.000 0.331 277 Y C -1.709 174.132 175.900 -0.099 0.000 1.173 277 Y CA -1.190 56.892 58.100 -0.029 0.000 1.076 277 Y CB 1.021 39.446 38.460 -0.059 0.000 1.336 277 Y HN 0.194 nan 8.280 nan 0.000 0.459 278 D N 4.334 124.719 120.400 -0.024 0.000 2.295 278 D HA 0.241 4.872 4.640 -0.015 0.000 0.248 278 D C -1.707 174.535 176.300 -0.097 0.000 1.154 278 D CA -2.297 51.606 54.000 -0.162 0.000 0.857 278 D CB 1.891 42.652 40.800 -0.065 0.000 1.117 278 D HN 0.469 nan 8.370 nan 0.000 0.468 279 P HA -0.089 nan 4.420 nan 0.000 0.223 279 P C -0.310 176.987 177.300 -0.006 0.000 1.151 279 P CA 0.580 63.649 63.100 -0.051 0.000 0.787 279 P CB -0.081 31.523 31.700 -0.160 0.000 0.788 280 H N -1.014 118.092 119.070 0.061 0.000 2.944 280 H HA 0.289 4.835 4.556 -0.016 0.000 0.278 280 H C 0.467 175.833 175.328 0.064 0.000 1.083 280 H CA -0.064 56.016 56.048 0.053 0.000 1.479 280 H CB -1.394 28.392 29.762 0.039 0.000 1.486 280 H HN 0.153 nan 8.280 nan 0.000 0.493 281 Y N 0.834 121.226 120.300 0.153 0.000 2.951 281 Y HA -0.103 4.438 4.550 -0.015 0.000 0.173 281 Y C 0.701 176.653 175.900 0.088 0.000 1.593 281 Y CA -0.023 58.139 58.100 0.103 0.000 0.902 281 Y CB -1.976 nan 38.460 nan 0.000 1.452 281 Y HN 1.184 nan 8.280 nan 0.000 0.358 282 G N -0.799 108.045 108.800 0.074 0.000 2.660 282 G HA2 0.780 4.731 3.960 -0.015 0.000 0.290 282 G HA3 0.780 4.731 3.960 -0.015 0.000 0.290 282 G C 0.116 174.903 174.900 -0.189 0.000 1.432 282 G CA 0.322 45.450 45.100 0.047 0.000 0.807 282 G HN 1.862 nan 8.290 nan 0.000 0.485 283 R N -2.080 118.199 120.500 -0.367 0.000 1.589 283 R HA -0.211 4.120 4.340 -0.015 0.000 0.101 283 R C -0.712 175.105 176.300 -0.806 0.000 0.919 283 R CA 1.410 56.969 56.100 -0.902 0.000 1.931 283 R CB -1.597 27.810 30.300 -1.487 0.000 0.508 283 R HN 0.604 nan 8.270 nan 0.000 0.699 284 Y N 1.693 121.869 120.300 -0.207 0.000 2.721 284 Y HA 0.601 5.141 4.550 -0.015 0.000 0.328 284 Y C -0.504 175.371 175.900 -0.041 0.000 1.003 284 Y CA -0.301 57.738 58.100 -0.102 0.000 1.275 284 Y CB 1.403 39.798 38.460 -0.110 0.000 1.097 284 Y HN 0.237 nan 8.280 nan 0.000 0.514 285 D N -0.876 119.575 120.400 0.086 0.000 2.842 285 D HA 0.175 4.806 4.640 -0.015 0.000 0.248 285 D C 0.196 176.536 176.300 0.067 0.000 1.140 285 D CA -0.211 53.831 54.000 0.070 0.000 0.728 285 D CB 1.104 41.938 40.800 0.057 0.000 1.595 285 D HN 0.122 nan 8.370 nan 0.000 0.450 286 S N 0.240 115.977 115.700 0.061 0.000 2.365 286 S HA -0.183 4.279 4.470 -0.015 0.000 0.225 286 S C 1.860 176.495 174.600 0.058 0.000 1.039 286 S CA 1.824 60.058 58.200 0.057 0.000 1.033 286 S CB -0.393 62.834 63.200 0.046 0.000 0.887 286 S HN 0.622 nan 8.310 nan 0.000 0.447 287 S N 1.949 117.683 115.700 0.057 0.000 2.423 287 S HA 0.220 4.681 4.470 -0.015 0.000 0.231 287 S C 0.921 175.566 174.600 0.076 0.000 1.014 287 S CA 0.415 58.650 58.200 0.058 0.000 0.965 287 S CB -0.522 62.712 63.200 0.056 0.000 0.785 287 S HN 0.539 nan 8.310 nan 0.000 0.495 288 A N 2.670 125.542 122.820 0.087 0.000 2.477 288 A HA 0.494 4.805 4.320 -0.015 0.000 0.246 288 A C 0.758 178.414 177.584 0.119 0.000 1.078 288 A CA -0.019 52.089 52.037 0.117 0.000 0.770 288 A CB -0.092 18.955 19.000 0.078 0.000 1.011 288 A HN 0.560 nan 8.150 nan 0.000 0.494 289 T N -0.152 114.486 114.554 0.140 0.000 2.943 289 T HA 0.618 4.959 4.350 -0.015 0.000 0.284 289 T C -0.574 174.191 174.700 0.108 0.000 1.015 289 T CA -0.661 61.502 62.100 0.105 0.000 1.042 289 T CB 1.231 70.147 68.868 0.080 0.000 1.055 289 T HN 1.087 nan 8.240 nan 0.000 0.500 290 L N 1.441 122.685 121.223 0.035 0.000 2.476 290 L HA 0.619 4.950 4.340 -0.015 0.000 0.269 290 L C -1.941 174.870 176.870 -0.099 0.000 0.965 290 L CA -0.458 54.329 54.840 -0.089 0.000 0.845 290 L CB 1.940 43.942 42.059 -0.094 0.000 1.259 290 L HN 0.680 nan 8.230 nan 0.000 0.403 291 D N 3.884 124.201 120.400 -0.139 0.000 2.278 291 D HA 0.510 5.141 4.640 -0.015 0.000 0.245 291 D C -1.089 175.116 176.300 -0.158 0.000 1.052 291 D CA 0.045 53.984 54.000 -0.102 0.000 0.834 291 D CB 2.212 42.975 40.800 -0.062 0.000 1.194 291 D HN 0.644 nan 8.370 nan 0.000 0.481 292 E N 2.286 122.411 120.200 -0.125 0.000 2.290 292 E HA 0.495 4.836 4.350 -0.015 0.000 0.274 292 E C -1.578 174.955 176.600 -0.112 0.000 0.889 292 E CA -0.703 55.597 56.400 -0.165 0.000 0.760 292 E CB 1.987 31.593 29.700 -0.155 0.000 1.206 292 E HN 0.410 nan 8.360 nan 0.000 0.419 293 M N 3.575 123.080 119.600 -0.158 0.000 2.501 293 M HA 0.527 4.998 4.480 -0.015 0.000 0.293 293 M C -1.990 174.227 176.300 -0.139 0.000 1.192 293 M CA -0.587 54.654 55.300 -0.099 0.000 0.886 293 M CB 2.055 34.608 32.600 -0.077 0.000 1.710 293 M HN 0.346 nan 8.290 nan 0.000 0.457 294 K N 2.972 123.330 120.400 -0.071 0.000 2.345 294 K HA 0.441 4.753 4.320 -0.015 0.000 0.255 294 K C -1.495 174.960 176.600 -0.243 0.000 0.934 294 K CA -0.691 55.497 56.287 -0.167 0.000 0.801 294 K CB 2.479 34.983 32.500 0.006 0.000 1.137 294 K HN 0.682 nan 8.250 nan 0.000 0.424 295 Q N 2.844 122.395 119.800 -0.415 0.000 2.321 295 Q HA 0.341 4.672 4.340 -0.015 0.000 0.270 295 Q C -1.729 174.082 176.000 -0.315 0.000 1.032 295 Q CA -0.765 54.877 55.803 -0.268 0.000 0.784 295 Q CB 1.164 29.806 28.738 -0.160 0.000 1.264 295 Q HN 0.509 nan 8.270 nan 0.000 0.448 296 Y N 0.886 121.224 120.300 0.063 0.000 2.393 296 Y HA 0.589 5.130 4.550 -0.014 0.000 0.341 296 Y C -0.201 175.719 175.900 0.033 0.000 0.988 296 Y CA -0.742 57.451 58.100 0.156 0.000 1.078 296 Y CB 2.478 41.096 38.460 0.262 0.000 1.203 296 Y HN 0.409 nan 8.280 nan 0.000 0.453 297 T N 2.514 117.256 114.554 0.314 0.000 2.893 297 T HA 0.673 5.014 4.350 -0.015 0.000 0.293 297 T C -1.231 173.717 174.700 0.413 0.000 1.027 297 T CA -0.769 61.496 62.100 0.274 0.000 0.988 297 T CB 1.658 70.640 68.868 0.189 0.000 1.043 297 T HN 0.343 nan 8.240 nan 0.000 0.461 298 V N 3.219 123.436 119.914 0.505 0.000 2.524 298 V HA 0.463 4.574 4.120 -0.015 0.000 0.297 298 V C -0.802 175.526 176.094 0.391 0.000 1.035 298 V CA -0.835 61.719 62.300 0.425 0.000 0.867 298 V CB 1.680 33.739 31.823 0.394 0.000 1.004 298 V HN 0.859 nan 8.190 nan 0.000 0.426 299 Q N 3.680 123.683 119.800 0.338 0.000 2.330 299 Q HA 0.468 4.799 4.340 -0.015 0.000 0.269 299 Q C -1.597 174.645 176.000 0.404 0.000 1.022 299 Q CA -0.532 55.481 55.803 0.351 0.000 0.796 299 Q CB 3.031 31.953 28.738 0.305 0.000 1.271 299 Q HN 0.732 nan 8.270 nan 0.000 0.450 300 W N 2.606 124.022 121.300 0.193 0.000 2.600 300 W HA 0.722 5.373 4.660 -0.015 0.000 0.325 300 W C -1.592 175.036 176.519 0.182 0.000 1.034 300 W CA -0.784 56.664 57.345 0.171 0.000 1.226 300 W CB 1.320 30.855 29.460 0.126 0.000 1.379 300 W HN 0.652 nan 8.180 nan 0.000 0.466 301 A N 5.703 128.550 122.820 0.046 0.000 2.435 301 A HA 0.780 5.091 4.320 -0.015 0.000 0.304 301 A C -1.166 176.389 177.584 -0.047 0.000 1.064 301 A CA -0.733 51.311 52.037 0.013 0.000 0.727 301 A CB 1.508 20.693 19.000 0.308 0.000 1.284 301 A HN 0.634 nan 8.150 nan 0.000 0.415 302 N N 0.427 119.027 118.700 -0.166 0.000 2.405 302 N HA 0.584 5.315 4.740 -0.015 0.000 0.285 302 N C -1.530 173.789 175.510 -0.318 0.000 1.262 302 N CA -0.493 52.419 53.050 -0.229 0.000 0.773 302 N CB 2.217 40.499 38.487 -0.342 0.000 1.490 302 N HN 0.798 nan 8.380 nan 0.000 0.486 303 N N -0.408 117.996 118.700 -0.494 0.000 2.431 303 N HA 0.451 5.182 4.740 -0.015 0.000 0.275 303 N C -2.260 173.038 175.510 -0.353 0.000 1.091 303 N CA -0.488 52.262 53.050 -0.499 0.000 0.922 303 N CB 1.729 39.647 38.487 -0.948 0.000 1.666 303 N HN 0.195 nan 8.380 nan 0.000 0.484 304 V N 4.147 123.933 119.914 -0.213 0.000 2.789 304 V HA 0.577 4.688 4.120 -0.015 0.000 0.311 304 V C -0.656 175.376 176.094 -0.102 0.000 1.073 304 V CA -0.742 61.473 62.300 -0.141 0.000 0.921 304 V CB 1.649 33.411 31.823 -0.101 0.000 1.009 304 V HN 0.674 nan 8.190 nan 0.000 0.426 305 I N 6.319 126.839 120.570 -0.084 0.000 2.471 305 I HA 0.459 4.620 4.170 -0.015 0.000 0.286 305 I C -0.619 175.467 176.117 -0.051 0.000 1.079 305 I CA 0.164 61.426 61.300 -0.064 0.000 1.398 305 I CB 1.077 39.037 38.000 -0.066 0.000 1.403 305 I HN 0.381 nan 8.210 nan 0.000 0.530 306 V N 4.260 124.152 119.914 -0.037 0.000 3.048 306 V HA 0.756 4.867 4.120 -0.015 0.000 0.303 306 V C 0.516 176.608 176.094 -0.003 0.000 1.214 306 V CA -0.376 61.910 62.300 -0.023 0.000 0.984 306 V CB 0.851 32.667 31.823 -0.012 0.000 1.054 306 V HN 1.039 nan 8.190 nan 0.000 0.430 307 G N 1.609 110.414 108.800 0.009 0.000 2.611 307 G HA2 -0.261 3.690 3.960 -0.015 0.000 0.301 307 G HA3 -0.261 3.690 3.960 -0.015 0.000 0.301 307 G C 0.004 174.937 174.900 0.055 0.000 1.233 307 G CA 0.703 45.843 45.100 0.066 0.000 0.993 307 G HN 1.097 nan 8.290 nan 0.000 0.553 308 H N 2.047 121.143 119.070 0.043 0.000 2.418 308 H HA 0.511 5.058 4.556 -0.015 0.000 0.238 308 H C 0.808 176.166 175.328 0.050 0.000 1.403 308 H CA 0.715 56.790 56.048 0.045 0.000 1.419 308 H CB 0.046 29.842 29.762 0.056 0.000 1.463 308 H HN 1.464 nan 8.280 nan 0.000 0.515 309 G N 0.941 109.785 108.800 0.072 0.000 2.288 309 G HA2 0.054 4.005 3.960 -0.015 0.000 0.227 309 G HA3 0.054 4.005 3.960 -0.015 0.000 0.227 309 G C -1.242 173.673 174.900 0.025 0.000 1.339 309 G CA -0.149 44.990 45.100 0.065 0.000 1.057 309 G HN 0.558 nan 8.290 nan 0.000 0.470 310 S N -1.302 114.415 115.700 0.029 0.000 2.588 310 S HA 0.787 5.248 4.470 -0.015 0.000 0.269 310 S C -1.298 173.304 174.600 0.003 0.000 1.157 310 S CA -0.241 57.958 58.200 -0.002 0.000 0.824 310 S CB 2.025 65.217 63.200 -0.015 0.000 1.126 310 S HN 1.828 nan 8.310 nan 0.000 0.464 311 I N 0.929 121.483 120.570 -0.027 0.000 2.619 311 I HA 0.755 4.916 4.170 -0.015 0.000 0.292 311 I C -0.195 175.884 176.117 -0.063 0.000 1.100 311 I CA -0.342 60.943 61.300 -0.025 0.000 1.043 311 I CB 1.734 39.718 38.000 -0.027 0.000 1.239 311 I HN 1.110 nan 8.210 nan 0.000 0.420 312 G N 4.601 113.377 108.800 -0.040 0.000 2.733 312 G HA2 0.902 4.853 3.960 -0.015 0.000 0.288 312 G HA3 0.902 4.853 3.960 -0.015 0.000 0.288 312 G C -1.950 172.895 174.900 -0.091 0.000 1.373 312 G CA -0.468 44.589 45.100 -0.071 0.000 0.895 312 G HN 0.910 nan 8.290 nan 0.000 0.479 313 A N -1.460 121.240 122.820 -0.200 0.000 2.589 313 A HA 0.954 5.266 4.320 -0.015 0.000 0.296 313 A C -0.281 176.926 177.584 -0.629 0.000 1.062 313 A CA 0.114 51.891 52.037 -0.434 0.000 0.686 313 A CB 1.631 20.433 19.000 -0.330 0.000 1.282 313 A HN 2.162 nan 8.150 nan 0.000 0.404 314 G N -0.794 107.297 108.800 -1.182 0.000 2.684 314 G HA2 0.672 4.623 3.960 -0.015 0.000 0.290 314 G HA3 0.672 4.623 3.960 -0.015 0.000 0.290 314 G C -1.812 172.853 174.900 -0.390 0.000 1.425 314 G CA -0.477 44.184 45.100 -0.732 0.000 0.822 314 G HN 1.308 nan 8.290 nan 0.000 0.482 315 V N 0.511 120.426 119.914 0.002 0.000 2.656 315 V HA 0.634 4.745 4.120 -0.015 0.000 0.307 315 V C -1.359 174.922 176.094 0.313 0.000 1.051 315 V CA -0.630 61.776 62.300 0.177 0.000 0.893 315 V CB 2.065 34.005 31.823 0.195 0.000 0.999 315 V HN 0.770 nan 8.190 nan 0.000 0.426 316 D N 2.437 123.037 120.400 0.333 0.000 2.757 316 D HA 0.458 5.089 4.640 -0.015 0.000 0.249 316 D C -1.664 174.866 176.300 0.382 0.000 1.168 316 D CA -0.236 53.975 54.000 0.352 0.000 0.870 316 D CB 1.918 42.916 40.800 0.331 0.000 1.411 316 D HN 0.493 nan 8.370 nan 0.000 0.525 317 W N 3.827 125.234 121.300 0.178 0.000 2.883 317 W HA 0.501 5.152 4.660 -0.015 0.000 0.335 317 W C -1.591 175.023 176.519 0.158 0.000 1.083 317 W CA -0.580 56.855 57.345 0.150 0.000 1.233 317 W CB 1.295 30.834 29.460 0.131 0.000 1.412 317 W HN 0.287 nan 8.180 nan 0.000 0.490 318 Q N 5.330 124.687 119.800 -0.738 0.000 2.289 318 Q HA 0.351 4.682 4.340 -0.015 0.000 0.270 318 Q C -1.699 173.753 176.000 -0.912 0.000 1.038 318 Q CA -0.815 54.583 55.803 -0.676 0.000 0.812 318 Q CB 2.095 30.697 28.738 -0.227 0.000 1.300 318 Q HN 0.549 nan 8.270 nan 0.000 0.427 319 K N 3.476 123.445 120.400 -0.719 0.000 2.376 319 K HA 0.366 4.677 4.320 -0.015 0.000 0.257 319 K C -1.329 175.279 176.600 0.014 0.000 0.939 319 K CA -0.336 55.774 56.287 -0.295 0.000 0.809 319 K CB 1.598 33.980 32.500 -0.197 0.000 1.121 319 K HN 0.639 nan 8.250 nan 0.000 0.425 320 Q N 2.585 122.399 119.800 0.025 0.000 2.348 320 Q HA 0.226 4.557 4.340 -0.015 0.000 0.265 320 Q C -0.903 175.164 176.000 0.111 0.000 0.998 320 Q CA -0.851 54.988 55.803 0.059 0.000 0.831 320 Q CB 2.049 30.802 28.738 0.024 0.000 1.251 320 Q HN 0.698 nan 8.270 nan 0.000 0.456 321 T N -0.798 113.846 114.554 0.150 0.000 2.797 321 T HA 0.607 4.948 4.350 -0.015 0.000 0.279 321 T C 0.066 174.830 174.700 0.107 0.000 0.991 321 T CA -0.738 61.455 62.100 0.155 0.000 0.979 321 T CB 1.641 70.636 68.868 0.212 0.000 0.943 321 T HN 0.535 nan 8.240 nan 0.000 0.444 322 T N 0.188 114.809 114.554 0.112 0.000 2.885 322 T HA 0.586 4.928 4.350 -0.015 0.000 0.285 322 T C 0.025 174.760 174.700 0.058 0.000 1.019 322 T CA -0.645 61.506 62.100 0.085 0.000 1.010 322 T CB 1.404 70.340 68.868 0.112 0.000 1.022 322 T HN 0.623 nan 8.240 nan 0.000 0.466 323 T N 4.802 119.358 114.554 0.004 0.000 2.913 323 T HA 0.463 4.804 4.350 -0.015 0.000 0.297 323 T C -1.764 172.876 174.700 -0.099 0.000 1.029 323 T CA -0.641 61.416 62.100 -0.072 0.000 1.104 323 T CB 0.570 69.409 68.868 -0.048 0.000 0.964 323 T HN 0.671 nan 8.240 nan 0.000 0.532 331 D N -0.583 119.559 120.400 -0.431 0.000 2.629 331 D HA 0.635 5.266 4.640 -0.015 0.000 0.250 331 D C 0.255 175.944 176.300 -1.018 0.000 1.126 331 D CA 1.069 54.754 54.000 -0.524 0.000 0.852 331 D CB 1.209 41.846 40.800 -0.271 0.000 1.335 331 D HN 1.093 nan 8.370 nan 0.000 0.518 332 G N 1.997 110.060 108.800 -1.229 0.000 2.587 332 G HA2 -0.182 3.770 3.960 -0.015 0.000 0.212 332 G HA3 -0.182 3.770 3.960 -0.015 0.000 0.212 332 G C -0.141 174.407 174.900 -0.587 0.000 1.327 332 G CA 0.178 44.513 45.100 -1.274 0.000 0.898 332 G HN 0.795 nan 8.290 nan 0.000 0.551 333 Y N -1.683 118.533 120.300 -0.140 0.000 4.155 333 Y HA -0.083 4.458 4.550 -0.015 0.000 0.343 333 Y C 0.443 176.340 175.900 -0.006 0.000 1.208 333 Y CA 1.348 59.420 58.100 -0.048 0.000 1.650 333 Y CB -1.517 36.913 38.460 -0.051 0.000 0.811 333 Y HN 1.260 nan 8.280 nan 0.000 0.393 334 D N 0.607 121.071 120.400 0.106 0.000 2.764 334 D HA 0.454 5.085 4.640 -0.015 0.000 0.227 334 D C -1.063 175.288 176.300 0.084 0.000 1.347 334 D CA -0.129 53.933 54.000 0.103 0.000 0.953 334 D CB 1.530 42.392 40.800 0.102 0.000 1.476 334 D HN 0.293 nan 8.370 nan 0.000 0.585 335 Q N 2.823 122.674 119.800 0.084 0.000 2.372 335 Q HA 0.652 4.984 4.340 -0.015 0.000 0.273 335 Q C -1.103 174.907 176.000 0.017 0.000 1.078 335 Q CA -0.725 55.119 55.803 0.068 0.000 0.806 335 Q CB 1.998 30.791 28.738 0.092 0.000 1.332 335 Q HN 0.362 nan 8.270 nan 0.000 0.435 336 R N 1.990 122.489 120.500 -0.001 0.000 2.621 336 R HA 0.492 4.823 4.340 -0.015 0.000 0.284 336 R C -1.488 174.778 176.300 -0.058 0.000 0.998 336 R CA -0.732 55.337 56.100 -0.053 0.000 0.895 336 R CB 1.912 32.249 30.300 0.061 0.000 1.195 336 R HN 0.581 nan 8.270 nan 0.000 0.450 337 N N -0.003 118.628 118.700 -0.115 0.000 2.235 337 N HA 0.487 5.218 4.740 -0.015 0.000 0.293 337 N C -1.798 173.733 175.510 0.034 0.000 1.083 337 N CA -0.354 52.675 53.050 -0.035 0.000 0.801 337 N CB 2.320 40.811 38.487 0.007 0.000 1.559 337 N HN 0.421 nan 8.380 nan 0.000 0.472 338 T N 0.809 115.441 114.554 0.130 0.000 2.921 338 T HA 0.712 5.053 4.350 -0.015 0.000 0.297 338 T C -0.632 174.184 174.700 0.193 0.000 1.013 338 T CA -0.751 61.487 62.100 0.230 0.000 0.990 338 T CB 1.485 70.516 68.868 0.272 0.000 1.023 338 T HN 0.568 nan 8.240 nan 0.000 0.447 339 G N 1.525 110.462 108.800 0.228 0.000 2.571 339 G HA2 0.780 4.731 3.960 -0.015 0.000 0.304 339 G HA3 0.780 4.731 3.960 -0.015 0.000 0.304 339 G C -1.639 173.407 174.900 0.243 0.000 1.314 339 G CA -0.606 44.633 45.100 0.232 0.000 0.975 339 G HN 0.832 nan 8.290 nan 0.000 0.485 340 I N 1.461 122.158 120.570 0.210 0.000 2.533 340 I HA 0.727 4.888 4.170 -0.015 0.000 0.290 340 I C -1.385 174.840 176.117 0.180 0.000 1.056 340 I CA -1.304 60.079 61.300 0.138 0.000 1.057 340 I CB 1.829 39.870 38.000 0.068 0.000 1.240 340 I HN 0.699 nan 8.210 nan 0.000 0.423 341 Y N 6.160 126.485 120.300 0.042 0.000 2.615 341 Y HA 0.816 5.357 4.550 -0.015 0.000 0.341 341 Y C -2.146 173.758 175.900 0.008 0.000 1.089 341 Y CA -1.340 56.777 58.100 0.028 0.000 1.049 341 Y CB 1.299 39.769 38.460 0.017 0.000 1.296 341 Y HN 0.481 nan 8.280 nan 0.000 0.470 342 L N 2.300 123.603 121.223 0.133 0.000 2.401 342 L HA 0.864 5.195 4.340 -0.015 0.000 0.266 342 L C -0.771 176.205 176.870 0.177 0.000 0.991 342 L CA -0.213 54.658 54.840 0.050 0.000 0.818 342 L CB 2.356 44.431 42.059 0.028 0.000 1.321 342 L HN 1.067 nan 8.230 nan 0.000 0.413 343 T N 0.599 115.233 114.554 0.134 0.000 2.903 343 T HA 0.982 5.324 4.350 -0.015 0.000 0.299 343 T C -0.402 174.345 174.700 0.079 0.000 1.093 343 T CA -0.310 61.867 62.100 0.128 0.000 1.002 343 T CB 1.837 70.795 68.868 0.149 0.000 1.127 343 T HN 1.037 nan 8.240 nan 0.000 0.488 344 G N 0.337 109.186 108.800 0.082 0.000 2.677 344 G HA2 0.660 4.611 3.960 -0.015 0.000 0.291 344 G HA3 0.660 4.611 3.960 -0.015 0.000 0.291 344 G C -2.287 172.668 174.900 0.092 0.000 1.435 344 G CA -0.858 44.285 45.100 0.072 0.000 0.826 344 G HN 1.147 nan 8.290 nan 0.000 0.491 345 L N -0.244 121.035 121.223 0.094 0.000 2.565 345 L HA 0.768 5.099 4.340 -0.015 0.000 0.261 345 L C -1.561 175.387 176.870 0.130 0.000 0.932 345 L CA -0.608 54.301 54.840 0.114 0.000 0.878 345 L CB 2.181 44.293 42.059 0.088 0.000 1.333 345 L HN 0.532 nan 8.230 nan 0.000 0.409 346 Q N 3.018 122.928 119.800 0.183 0.000 2.340 346 Q HA 0.477 4.808 4.340 -0.015 0.000 0.276 346 Q C -1.633 174.504 176.000 0.229 0.000 1.048 346 Q CA -0.491 55.435 55.803 0.206 0.000 0.832 346 Q CB 2.672 31.544 28.738 0.223 0.000 1.373 346 Q HN 0.765 nan 8.270 nan 0.000 0.409 347 Q N 0.767 120.687 119.800 0.201 0.000 2.333 347 Q HA 0.672 5.003 4.340 -0.015 0.000 0.265 347 Q C -1.264 174.827 176.000 0.151 0.000 0.989 347 Q CA -0.460 55.438 55.803 0.159 0.000 0.842 347 Q CB 2.411 31.227 28.738 0.129 0.000 1.262 347 Q HN 0.332 nan 8.270 nan 0.000 0.451 348 V N 3.748 123.773 119.914 0.187 0.000 2.532 348 V HA 0.741 4.852 4.120 -0.015 0.000 0.294 348 V C 0.308 176.532 176.094 0.218 0.000 1.036 348 V CA 0.652 63.054 62.300 0.170 0.000 0.876 348 V CB 0.671 32.630 31.823 0.227 0.000 1.012 348 V HN 0.961 nan 8.190 nan 0.000 0.432 349 G N 6.270 115.145 108.800 0.126 0.000 2.611 349 G HA2 -0.304 3.647 3.960 -0.015 0.000 0.301 349 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.301 349 G C 0.373 175.349 174.900 0.127 0.000 1.233 349 G CA 0.737 45.925 45.100 0.146 0.000 0.993 349 G HN 0.814 nan 8.290 nan 0.000 0.553 350 D N 0.839 121.321 120.400 0.136 0.000 2.336 350 D HA 0.258 4.889 4.640 -0.015 0.000 0.229 350 D C 0.524 176.763 176.300 -0.102 0.000 1.061 350 D CA 0.514 54.520 54.000 0.009 0.000 0.875 350 D CB -0.042 40.773 40.800 0.025 0.000 0.904 350 D HN 0.173 nan 8.370 nan 0.000 0.525 351 F N 0.324 120.316 119.950 0.069 0.000 2.425 351 F HA 0.340 4.858 4.527 -0.015 0.000 0.331 351 F C 0.849 176.508 175.800 -0.234 0.000 1.085 351 F CA -0.444 57.487 58.000 -0.115 0.000 1.028 351 F CB 1.761 40.618 39.000 -0.238 0.000 1.177 351 F HN -0.443 nan 8.300 nan 0.000 0.487 352 T N 3.192 117.615 114.554 -0.217 0.000 2.841 352 T HA 0.580 4.921 4.350 -0.015 0.000 0.285 352 T C -1.166 173.304 174.700 -0.384 0.000 0.991 352 T CA -0.556 61.439 62.100 -0.175 0.000 0.966 352 T CB 0.585 69.419 68.868 -0.057 0.000 0.962 352 T HN 0.194 nan 8.240 nan 0.000 0.438 353 F N 1.583 121.611 119.950 0.131 0.000 2.520 353 F HA 0.689 5.207 4.527 -0.015 0.000 0.322 353 F C 0.459 176.308 175.800 0.082 0.000 1.103 353 F CA -0.887 57.175 58.000 0.105 0.000 0.926 353 F CB 1.943 40.995 39.000 0.087 0.000 1.154 353 F HN 0.471 nan 8.300 nan 0.000 0.453 354 E N 1.098 121.449 120.200 0.252 0.000 2.366 354 E HA 0.739 5.080 4.350 -0.015 0.000 0.278 354 E C -1.331 175.356 176.600 0.144 0.000 0.923 354 E CA -0.878 55.616 56.400 0.158 0.000 0.761 354 E CB 2.554 32.315 29.700 0.100 0.000 1.231 354 E HN 0.882 nan 8.360 nan 0.000 0.443 355 G N 0.837 109.710 108.800 0.122 0.000 2.667 355 G HA2 0.702 4.653 3.960 -0.015 0.000 0.294 355 G HA3 0.702 4.653 3.960 -0.015 0.000 0.294 355 G C -1.774 173.194 174.900 0.114 0.000 1.467 355 G CA -0.055 45.123 45.100 0.130 0.000 0.852 355 G HN 0.602 nan 8.290 nan 0.000 0.521 356 A N -0.558 122.337 122.820 0.125 0.000 2.572 356 A HA 1.083 5.394 4.320 -0.015 0.000 0.295 356 A C -0.535 177.158 177.584 0.182 0.000 1.072 356 A CA -0.051 52.063 52.037 0.128 0.000 0.691 356 A CB 1.764 20.801 19.000 0.062 0.000 1.291 356 A HN 2.523 nan 8.150 nan 0.000 0.404 357 A N 0.903 123.837 122.820 0.190 0.000 2.517 357 A HA 0.861 5.172 4.320 -0.015 0.000 0.297 357 A C -0.648 177.055 177.584 0.198 0.000 1.050 357 A CA -0.436 51.729 52.037 0.212 0.000 0.694 357 A CB 1.408 20.521 19.000 0.187 0.000 1.277 357 A HN 1.112 nan 8.150 nan 0.000 0.400 358 R N 0.651 121.267 120.500 0.193 0.000 2.771 358 R HA 0.740 5.071 4.340 -0.015 0.000 0.274 358 R C -1.327 175.069 176.300 0.161 0.000 0.987 358 R CA -0.244 55.980 56.100 0.206 0.000 0.908 358 R CB 2.157 32.586 30.300 0.216 0.000 1.213 358 R HN 0.746 nan 8.270 nan 0.000 0.468 359 S N 1.499 117.292 115.700 0.155 0.000 2.605 359 S HA 0.344 4.805 4.470 -0.015 0.000 0.308 359 S C -1.448 173.241 174.600 0.149 0.000 1.113 359 S CA -0.750 57.520 58.200 0.117 0.000 1.049 359 S CB 0.999 64.243 63.200 0.074 0.000 1.001 359 S HN 0.545 nan 8.310 nan 0.000 0.480 360 D N 2.744 123.239 120.400 0.159 0.000 2.163 360 D HA 0.300 4.931 4.640 -0.015 0.000 0.248 360 D C -1.204 175.144 176.300 0.081 0.000 1.035 360 D CA -0.228 53.878 54.000 0.177 0.000 0.872 360 D CB 1.717 42.697 40.800 0.299 0.000 1.183 360 D HN 0.473 nan 8.370 nan 0.000 0.445 361 D N 1.557 121.977 120.400 0.032 0.000 2.505 361 D HA 0.139 4.771 4.640 -0.015 0.000 0.250 361 D C -0.968 175.232 176.300 -0.167 0.000 1.164 361 D CA -0.546 53.413 54.000 -0.068 0.000 0.870 361 D CB 0.761 41.560 40.800 -0.002 0.000 1.160 361 D HN 0.187 nan 8.370 nan 0.000 0.549 362 N N 1.855 120.272 118.700 -0.471 0.000 2.361 362 N HA 0.090 4.821 4.740 -0.015 0.000 0.302 362 N C 0.996 176.266 175.510 -0.400 0.000 1.074 362 N CA -0.304 52.407 53.050 -0.565 0.000 0.850 362 N CB 1.767 39.464 38.487 -1.317 0.000 1.228 362 N HN 0.329 nan 8.380 nan 0.000 0.491 363 S N 2.575 118.166 115.700 -0.182 0.000 2.423 363 S HA -0.243 4.218 4.470 -0.015 0.000 0.231 363 S C 1.555 176.132 174.600 -0.037 0.000 1.014 363 S CA 1.381 59.539 58.200 -0.069 0.000 0.965 363 S CB -0.100 63.102 63.200 0.004 0.000 0.785 363 S HN 0.786 nan 8.310 nan 0.000 0.495 364 Q N 1.776 121.556 119.800 -0.033 0.000 2.200 364 Q HA 0.167 4.498 4.340 -0.015 0.000 0.197 364 Q C 1.746 177.787 176.000 0.068 0.000 0.953 364 Q CA 0.967 56.810 55.803 0.067 0.000 0.851 364 Q CB -1.001 27.835 28.738 0.163 0.000 0.938 364 Q HN 0.712 nan 8.270 nan 0.000 0.488 365 F N -1.060 118.903 119.950 0.022 0.000 2.749 365 F HA 0.672 5.190 4.527 -0.015 0.000 0.300 365 F C 1.233 177.040 175.800 0.012 0.000 1.103 365 F CA -0.061 57.940 58.000 0.002 0.000 1.342 365 F CB -0.066 38.916 39.000 -0.031 0.000 1.098 365 F HN 0.289 nan 8.300 nan 0.000 0.586 366 G N 1.726 110.347 108.800 -0.298 0.000 2.536 366 G HA2 -0.338 3.613 3.960 -0.015 0.000 0.280 366 G HA3 -0.338 3.613 3.960 -0.015 0.000 0.280 366 G C -0.211 174.566 174.900 -0.205 0.000 1.152 366 G CA 0.212 45.194 45.100 -0.197 0.000 0.970 366 G HN 0.716 nan 8.290 nan 0.000 0.549 367 R N 0.875 121.397 120.500 0.037 0.000 2.346 367 R HA 0.593 4.924 4.340 -0.015 0.000 0.311 367 R C -1.025 175.413 176.300 0.229 0.000 0.983 367 R CA -0.433 55.717 56.100 0.084 0.000 0.880 367 R CB 0.821 31.154 30.300 0.055 0.000 1.100 367 R HN 0.820 nan 8.270 nan 0.000 0.453 368 H N 1.312 120.432 119.070 0.083 0.000 2.865 368 H HA 0.451 4.998 4.556 -0.015 0.000 0.362 368 H C -1.028 174.290 175.328 -0.016 0.000 1.114 368 H CA -0.172 55.869 56.048 -0.012 0.000 1.208 368 H CB 2.058 31.679 29.762 -0.235 0.000 1.727 368 H HN 0.826 nan 8.280 nan 0.000 0.534 369 G N 1.954 110.478 108.800 -0.461 0.000 2.420 369 G HA2 0.563 4.514 3.960 -0.015 0.000 0.331 369 G HA3 0.563 4.514 3.960 -0.015 0.000 0.331 369 G C -0.858 173.921 174.900 -0.201 0.000 1.168 369 G CA -0.233 44.752 45.100 -0.192 0.000 0.936 369 G HN 0.764 nan 8.290 nan 0.000 0.479 370 T N -1.565 113.037 114.554 0.080 0.000 2.841 370 T HA 0.816 5.157 4.350 -0.015 0.000 0.296 370 T C -1.152 173.748 174.700 0.332 0.000 1.166 370 T CA -0.913 61.307 62.100 0.199 0.000 1.007 370 T CB 2.204 71.200 68.868 0.213 0.000 1.253 370 T HN 1.380 nan 8.240 nan 0.000 0.511 371 W N 0.748 122.050 121.300 0.004 0.000 3.153 371 W HA 0.655 5.307 4.660 -0.015 0.000 0.316 371 W C -2.130 174.386 176.519 -0.006 0.000 1.255 371 W CA -1.071 56.284 57.345 0.016 0.000 1.192 371 W CB 0.700 30.181 29.460 0.036 0.000 1.400 371 W HN 1.170 nan 8.180 nan 0.000 0.568 372 Q N 1.260 121.023 119.800 -0.062 0.000 2.534 372 Q HA 0.750 5.081 4.340 -0.015 0.000 0.290 372 Q C -1.925 174.064 176.000 -0.019 0.000 0.991 372 Q CA -0.757 54.887 55.803 -0.265 0.000 0.783 372 Q CB 2.855 31.460 28.738 -0.222 0.000 1.470 372 Q HN 0.542 nan 8.270 nan 0.000 0.406 373 T N 0.023 114.550 114.554 -0.046 0.000 3.012 373 T HA 0.543 4.884 4.350 -0.015 0.000 0.330 373 T C -1.710 173.035 174.700 0.074 0.000 1.321 373 T CA -0.248 61.913 62.100 0.100 0.000 1.067 373 T CB 2.026 71.034 68.868 0.233 0.000 1.235 373 T HN 0.572 nan 8.240 nan 0.000 0.479 374 S N 1.502 117.268 115.700 0.110 0.000 2.541 374 S HA 0.889 5.350 4.470 -0.015 0.000 0.280 374 S C -1.028 173.659 174.600 0.146 0.000 1.112 374 S CA -0.543 57.711 58.200 0.089 0.000 0.925 374 S CB 1.684 64.906 63.200 0.038 0.000 1.067 374 S HN 1.090 nan 8.310 nan 0.000 0.479 375 A N 1.653 124.543 122.820 0.116 0.000 2.371 375 A HA 0.918 5.229 4.320 -0.015 0.000 0.311 375 A C -0.103 177.489 177.584 0.013 0.000 1.068 375 A CA -0.648 51.438 52.037 0.083 0.000 0.744 375 A CB 1.476 20.620 19.000 0.239 0.000 1.239 375 A HN 0.937 nan 8.150 nan 0.000 0.435 376 G N -0.239 108.542 108.800 -0.032 0.000 2.524 376 G HA2 0.552 4.503 3.960 -0.015 0.000 0.310 376 G HA3 0.552 4.503 3.960 -0.015 0.000 0.310 376 G C -1.763 173.225 174.900 0.146 0.000 1.279 376 G CA -0.455 44.668 45.100 0.039 0.000 0.974 376 G HN 0.992 nan 8.290 nan 0.000 0.484 377 W N 2.152 123.443 121.300 -0.015 0.000 2.647 377 W HA 0.555 5.206 4.660 -0.015 0.000 0.328 377 W C -0.540 175.928 176.519 -0.083 0.000 1.018 377 W CA -1.719 55.500 57.345 -0.209 0.000 1.245 377 W CB 1.561 30.952 29.460 -0.115 0.000 1.356 377 W HN 0.523 nan 8.180 nan 0.000 0.443 378 E N 5.855 125.950 120.200 -0.175 0.000 1.861 378 E HA 0.072 4.413 4.350 -0.015 0.000 0.263 378 E C 0.803 177.075 176.600 -0.546 0.000 1.137 378 E CA -0.287 55.911 56.400 -0.336 0.000 0.944 378 E CB -0.248 29.325 29.700 -0.212 0.000 1.092 378 E HN 0.466 nan 8.360 nan 0.000 0.420 379 F N 3.176 122.571 119.950 -0.924 0.000 2.407 379 F HA 0.229 4.747 4.527 -0.015 0.000 0.299 379 F C 0.326 175.869 175.800 -0.428 0.000 1.097 379 F CA 0.013 57.358 58.000 -1.092 0.000 1.422 379 F CB 0.042 38.053 39.000 -1.648 0.000 1.067 379 F HN 0.064 nan 8.300 nan 0.000 0.539 380 I N -0.050 120.109 120.570 -0.685 0.000 2.894 380 I HA 0.204 4.365 4.170 -0.015 0.000 0.302 380 I C -0.776 175.184 176.117 -0.261 0.000 1.188 380 I CA -1.412 59.689 61.300 -0.332 0.000 1.014 380 I CB 2.031 39.860 38.000 -0.286 0.000 1.242 380 I HN -0.275 nan 8.210 nan 0.000 0.430 381 E N 2.397 122.525 120.200 -0.120 0.000 2.417 381 E HA 0.298 4.639 4.350 -0.015 0.000 0.261 381 E C 0.914 177.438 176.600 -0.127 0.000 1.000 381 E CA 1.503 57.836 56.400 -0.111 0.000 0.919 381 E CB 0.339 30.002 29.700 -0.062 0.000 0.955 381 E HN 0.762 nan 8.360 nan 0.000 0.455 382 G N 3.297 111.957 108.800 -0.234 0.000 2.179 382 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.260 382 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.260 382 G C -0.360 174.118 174.900 -0.704 0.000 0.977 382 G CA 0.461 45.320 45.100 -0.402 0.000 0.641 382 G HN 0.462 nan 8.290 nan 0.000 0.533 383 Y N -0.251 119.765 120.300 -0.472 0.000 2.376 383 Y HA 0.784 5.325 4.550 -0.015 0.000 0.340 383 Y C 0.452 175.910 175.900 -0.736 0.000 0.965 383 Y CA -0.926 56.800 58.100 -0.623 0.000 1.078 383 Y CB 1.853 39.840 38.460 -0.788 0.000 1.193 383 Y HN 0.317 nan 8.280 nan 0.000 0.452 384 R N 2.662 123.006 120.500 -0.260 0.000 2.698 384 R HA 0.587 4.918 4.340 -0.015 0.000 0.275 384 R C -2.188 174.273 176.300 0.268 0.000 1.001 384 R CA -0.725 55.337 56.100 -0.064 0.000 0.896 384 R CB 1.537 31.767 30.300 -0.118 0.000 1.218 384 R HN 0.602 nan 8.270 nan 0.000 0.462 385 F N 4.951 125.045 119.950 0.240 0.000 2.450 385 F HA 0.641 5.159 4.527 -0.015 0.000 0.332 385 F C -1.116 174.795 175.800 0.186 0.000 1.093 385 F CA -0.817 57.320 58.000 0.228 0.000 1.003 385 F CB 1.071 40.210 39.000 0.232 0.000 1.151 385 F HN 0.334 nan 8.300 nan 0.000 0.474 386 I N 5.224 125.398 120.570 -0.660 0.000 2.534 386 I HA 0.601 4.762 4.170 -0.015 0.000 0.288 386 I C -0.950 174.752 176.117 -0.691 0.000 1.077 386 I CA -0.950 60.060 61.300 -0.484 0.000 1.051 386 I CB 1.784 39.660 38.000 -0.207 0.000 1.234 386 I HN 0.770 nan 8.210 nan 0.000 0.425 387 A N 4.220 126.794 122.820 -0.410 0.000 2.350 387 A HA 0.922 5.233 4.320 -0.015 0.000 0.324 387 A C -0.668 176.912 177.584 -0.006 0.000 1.118 387 A CA -0.452 51.485 52.037 -0.166 0.000 0.783 387 A CB 1.644 20.648 19.000 0.007 0.000 1.236 387 A HN 0.605 nan 8.150 nan 0.000 0.457 388 S N -0.143 115.586 115.700 0.050 0.000 2.546 388 S HA 0.711 5.172 4.470 -0.015 0.000 0.274 388 S C -1.620 173.030 174.600 0.085 0.000 1.121 388 S CA -0.366 57.858 58.200 0.041 0.000 0.887 388 S CB 1.465 64.655 63.200 -0.016 0.000 1.094 388 S HN 0.840 nan 8.310 nan 0.000 0.474 389 Y N 0.272 120.463 120.300 -0.183 0.000 2.544 389 Y HA 0.710 5.251 4.550 -0.015 0.000 0.342 389 Y C -0.499 175.080 175.900 -0.534 0.000 1.062 389 Y CA -0.208 57.654 58.100 -0.395 0.000 1.023 389 Y CB 1.809 40.018 38.460 -0.419 0.000 1.308 389 Y HN 0.917 nan 8.280 nan 0.000 0.457 390 G N 1.998 109.907 108.800 -1.484 0.000 2.733 390 G HA2 0.469 4.420 3.960 -0.015 0.000 0.297 390 G HA3 0.469 4.420 3.960 -0.015 0.000 0.297 390 G C -1.462 172.765 174.900 -1.122 0.000 1.452 390 G CA -0.444 43.974 45.100 -1.135 0.000 0.940 390 G HN 0.820 nan 8.290 nan 0.000 0.547 391 T N -1.293 112.781 114.554 -0.800 0.000 2.945 391 T HA 0.886 5.227 4.350 -0.015 0.000 0.286 391 T C 0.431 175.015 174.700 -0.193 0.000 1.025 391 T CA 0.161 62.008 62.100 -0.421 0.000 1.039 391 T CB 1.811 70.567 68.868 -0.187 0.000 1.068 391 T HN 1.774 nan 8.240 nan 0.000 0.497 392 S N 0.345 116.004 115.700 -0.069 0.000 2.727 392 S HA 0.785 5.246 4.470 -0.015 0.000 0.278 392 S C -1.658 173.006 174.600 0.108 0.000 1.186 392 S CA -1.062 57.145 58.200 0.012 0.000 0.836 392 S CB 0.987 64.114 63.200 -0.121 0.000 1.186 392 S HN 1.608 nan 8.310 nan 0.000 0.499 393 Y N -0.954 119.287 120.300 -0.099 0.000 2.641 393 Y HA 0.845 5.387 4.550 -0.015 0.000 0.333 393 Y C -1.611 174.156 175.900 -0.222 0.000 1.174 393 Y CA -1.020 56.972 58.100 -0.180 0.000 1.057 393 Y CB 0.959 39.305 38.460 -0.190 0.000 1.322 393 Y HN 0.885 nan 8.280 nan 0.000 0.457 394 K N 2.451 122.746 120.400 -0.175 0.000 2.345 394 K HA 0.848 5.159 4.320 -0.015 0.000 0.255 394 K C -1.026 175.558 176.600 -0.027 0.000 0.934 394 K CA -0.323 55.844 56.287 -0.200 0.000 0.801 394 K CB 1.839 34.215 32.500 -0.207 0.000 1.137 394 K HN 1.092 nan 8.250 nan 0.000 0.424 395 A N 5.312 128.150 122.820 0.029 0.000 2.477 395 A HA 0.387 4.698 4.320 -0.015 0.000 0.246 395 A C -2.172 175.396 177.584 -0.027 0.000 1.078 395 A CA -1.056 51.001 52.037 0.034 0.000 0.770 395 A CB -0.553 18.599 19.000 0.254 0.000 1.011 395 A HN 0.669 nan 8.150 nan 0.000 0.494 396 P HA 0.023 nan 4.420 nan 0.000 0.264 396 P C -0.395 176.867 177.300 -0.064 0.000 1.183 396 P CA 0.197 63.242 63.100 -0.092 0.000 0.763 396 P CB 0.383 32.016 31.700 -0.111 0.000 0.807 397 N N 2.181 120.820 118.700 -0.101 0.000 2.413 397 N HA 0.148 4.879 4.740 -0.015 0.000 0.266 397 N C 0.740 176.197 175.510 -0.087 0.000 1.238 397 N CA -0.477 52.531 53.050 -0.071 0.000 0.972 397 N CB -0.014 38.426 38.487 -0.077 0.000 1.210 397 N HN 0.171 nan 8.380 nan 0.000 0.547 398 L N -0.869 120.344 121.223 -0.017 0.000 2.093 398 L HA 0.059 4.390 4.340 -0.015 0.000 0.208 398 L C 2.412 179.289 176.870 0.012 0.000 1.085 398 L CA 1.365 56.234 54.840 0.048 0.000 0.755 398 L CB -0.934 41.208 42.059 0.139 0.000 0.904 398 L HN 0.872 nan 8.230 nan 0.000 0.435 399 G N -0.413 108.377 108.800 -0.016 0.000 2.476 399 G HA2 -0.304 3.647 3.960 -0.015 0.000 0.218 399 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.218 399 G C 1.524 176.399 174.900 -0.042 0.000 1.164 399 G CA 0.631 45.722 45.100 -0.015 0.000 0.768 399 G HN 0.385 nan 8.290 nan 0.000 0.560 400 Q N -0.544 119.140 119.800 -0.194 0.000 2.167 400 Q HA 0.108 4.439 4.340 -0.015 0.000 0.202 400 Q C 2.648 178.527 176.000 -0.201 0.000 0.970 400 Q CA 0.715 56.294 55.803 -0.373 0.000 0.855 400 Q CB -0.114 28.312 28.738 -0.520 0.000 0.911 400 Q HN 0.460 nan 8.270 nan 0.000 0.438 401 L N -1.643 119.392 121.223 -0.313 0.000 2.084 401 L HA -0.085 4.246 4.340 -0.015 0.000 0.202 401 L C 1.060 177.645 176.870 -0.475 0.000 1.074 401 L CA 1.052 55.552 54.840 -0.568 0.000 0.757 401 L CB 0.085 41.479 42.059 -1.108 0.000 0.918 401 L HN 0.235 nan 8.230 nan 0.000 0.444 402 Y N -1.043 119.248 120.300 -0.015 0.000 2.612 402 Y HA 0.325 4.866 4.550 -0.015 0.000 0.250 402 Y C 1.399 177.278 175.900 -0.035 0.000 1.175 402 Y CA -0.540 57.535 58.100 -0.042 0.000 1.205 402 Y CB 0.107 38.503 38.460 -0.106 0.000 1.201 402 Y HN 0.030 nan 8.280 nan 0.000 0.532 403 G N -0.050 108.807 108.800 0.095 0.000 2.485 403 G HA2 0.124 4.075 3.960 -0.015 0.000 0.260 403 G HA3 0.124 4.075 3.960 -0.015 0.000 0.260 403 G C 1.209 176.109 174.900 0.001 0.000 1.459 403 G CA 0.296 45.421 45.100 0.043 0.000 1.060 403 G HN 0.240 nan 8.290 nan 0.000 0.546 404 F N -1.756 118.112 119.950 -0.136 0.000 2.186 404 F HA 0.161 4.679 4.527 -0.015 0.000 0.299 404 F C 1.878 177.638 175.800 -0.066 0.000 1.090 404 F CA 1.193 59.060 58.000 -0.222 0.000 1.307 404 F CB -0.907 37.779 39.000 -0.523 0.000 1.019 404 F HN 0.369 nan 8.300 nan 0.000 0.489 405 Y N 0.939 121.284 120.300 0.076 0.000 2.683 405 Y HA 0.501 5.042 4.550 -0.015 0.000 0.297 405 Y C 1.298 177.290 175.900 0.154 0.000 1.147 405 Y CA -1.358 56.781 58.100 0.065 0.000 1.274 405 Y CB -0.604 37.803 38.460 -0.088 0.000 1.143 405 Y HN 0.188 nan 8.280 nan 0.000 0.527 406 G N 1.215 110.157 108.800 0.237 0.000 2.398 406 G HA2 0.076 4.027 3.960 -0.015 0.000 0.246 406 G HA3 0.076 4.027 3.960 -0.015 0.000 0.246 406 G C -0.200 174.746 174.900 0.076 0.000 1.289 406 G CA -0.288 44.910 45.100 0.163 0.000 0.869 406 G HN 0.275 nan 8.290 nan 0.000 0.543 407 N N 2.559 121.259 118.700 -0.001 0.000 2.569 407 N HA 0.321 5.052 4.740 -0.015 0.000 0.254 407 N C -1.655 173.770 175.510 -0.141 0.000 1.004 407 N CA -2.527 50.459 53.050 -0.107 0.000 0.904 407 N CB 2.439 40.774 38.487 -0.253 0.000 1.165 407 N HN 0.125 nan 8.380 nan 0.000 0.513 408 P HA 0.034 nan 4.420 nan 0.000 0.239 408 P C -0.319 176.947 177.300 -0.058 0.000 1.184 408 P CA 0.613 63.636 63.100 -0.129 0.000 0.760 408 P CB 0.319 32.081 31.700 0.102 0.000 0.884 409 N N -0.184 118.487 118.700 -0.049 0.000 2.321 409 N HA 0.164 4.895 4.740 -0.015 0.000 0.242 409 N C 0.327 175.827 175.510 -0.017 0.000 1.141 409 N CA -0.204 52.843 53.050 -0.005 0.000 0.864 409 N CB 0.228 38.722 38.487 0.011 0.000 1.100 409 N HN 0.242 nan 8.380 nan 0.000 0.510 410 L N 0.886 122.075 121.223 -0.057 0.000 2.456 410 L HA 0.075 4.406 4.340 -0.015 0.000 0.272 410 L C 0.567 177.414 176.870 -0.037 0.000 1.189 410 L CA 0.280 55.083 54.840 -0.061 0.000 0.846 410 L CB 0.499 42.493 42.059 -0.107 0.000 1.111 410 L HN -0.029 nan 8.230 nan 0.000 0.475 411 D N 2.979 123.340 120.400 -0.066 0.000 2.388 411 D HA 0.352 4.983 4.640 -0.015 0.000 0.254 411 D C -2.245 173.867 176.300 -0.313 0.000 1.111 411 D CA -1.318 52.584 54.000 -0.165 0.000 0.993 411 D CB 0.913 41.648 40.800 -0.107 0.000 1.118 411 D HN 0.215 nan 8.370 nan 0.000 0.502 412 P HA 0.106 nan 4.420 nan 0.000 0.272 412 P C -0.518 176.609 177.300 -0.288 0.000 1.230 412 P CA -0.132 62.646 63.100 -0.535 0.000 0.788 412 P CB 0.656 31.825 31.700 -0.886 0.000 0.949 413 E N 1.099 121.197 120.200 -0.171 0.000 2.331 413 E HA 0.219 4.561 4.350 -0.015 0.000 0.272 413 E C -0.271 176.267 176.600 -0.103 0.000 1.036 413 E CA -0.268 56.082 56.400 -0.084 0.000 0.864 413 E CB 0.583 30.285 29.700 0.003 0.000 1.035 413 E HN 0.265 nan 8.360 nan 0.000 0.408 414 K N 1.203 121.574 120.400 -0.048 0.000 2.316 414 K HA 0.459 4.770 4.320 -0.015 0.000 0.251 414 K C -0.844 175.759 176.600 0.004 0.000 0.934 414 K CA -0.682 55.604 56.287 -0.003 0.000 0.802 414 K CB 2.162 34.691 32.500 0.048 0.000 1.171 414 K HN 0.335 nan 8.250 nan 0.000 0.426 415 S N 2.025 117.716 115.700 -0.015 0.000 2.538 415 S HA 0.436 4.897 4.470 -0.015 0.000 0.288 415 S C -1.431 173.098 174.600 -0.118 0.000 1.108 415 S CA -0.879 57.292 58.200 -0.047 0.000 0.971 415 S CB 0.825 63.971 63.200 -0.092 0.000 1.041 415 S HN 0.487 nan 8.310 nan 0.000 0.483 416 K N 2.834 123.156 120.400 -0.129 0.000 2.292 416 K HA 0.488 4.800 4.320 -0.015 0.000 0.257 416 K C -0.802 175.547 176.600 -0.417 0.000 0.940 416 K CA -0.673 55.370 56.287 -0.408 0.000 0.811 416 K CB 1.925 34.213 32.500 -0.352 0.000 1.120 416 K HN 0.607 nan 8.250 nan 0.000 0.428 417 Q N 1.746 121.135 119.800 -0.684 0.000 2.375 417 Q HA 0.424 4.755 4.340 -0.015 0.000 0.271 417 Q C -1.223 174.492 176.000 -0.475 0.000 1.074 417 Q CA -0.814 54.781 55.803 -0.347 0.000 0.808 417 Q CB 2.371 30.963 28.738 -0.244 0.000 1.327 417 Q HN 0.477 nan 8.270 nan 0.000 0.441 418 W N 1.291 122.622 121.300 0.051 0.000 2.844 418 W HA 0.563 5.214 4.660 -0.015 0.000 0.340 418 W C -0.257 176.342 176.519 0.132 0.000 1.093 418 W CA -0.387 57.037 57.345 0.131 0.000 1.212 418 W CB 2.290 31.864 29.460 0.190 0.000 1.422 418 W HN 0.667 nan 8.180 nan 0.000 0.515 419 E N 0.745 121.143 120.200 0.331 0.000 2.378 419 E HA 0.529 4.870 4.350 -0.015 0.000 0.283 419 E C -1.255 175.439 176.600 0.158 0.000 0.979 419 E CA -0.433 56.113 56.400 0.242 0.000 0.795 419 E CB 2.130 31.931 29.700 0.169 0.000 1.221 419 E HN 0.552 nan 8.360 nan 0.000 0.428 420 G N 1.376 110.266 108.800 0.150 0.000 2.662 420 G HA2 0.772 4.724 3.960 -0.015 0.000 0.302 420 G HA3 0.772 4.724 3.960 -0.015 0.000 0.302 420 G C -1.495 173.465 174.900 0.100 0.000 1.389 420 G CA -0.119 45.030 45.100 0.081 0.000 0.998 420 G HN 0.541 nan 8.290 nan 0.000 0.502 421 A N 0.515 123.333 122.820 -0.004 0.000 2.515 421 A HA 0.843 5.154 4.320 -0.015 0.000 0.298 421 A C -1.625 176.071 177.584 0.185 0.000 1.059 421 A CA -0.657 51.437 52.037 0.095 0.000 0.698 421 A CB 1.495 20.512 19.000 0.027 0.000 1.289 421 A HN 1.068 nan 8.150 nan 0.000 0.404 422 F N 1.299 121.416 119.950 0.278 0.000 2.467 422 F HA 0.594 5.112 4.527 -0.015 0.000 0.336 422 F C 0.339 176.194 175.800 0.091 0.000 1.123 422 F CA -0.707 57.484 58.000 0.319 0.000 0.964 422 F CB 1.576 40.873 39.000 0.496 0.000 1.136 422 F HN 0.924 nan 8.300 nan 0.000 0.447 423 E N 1.504 121.616 120.200 -0.147 0.000 2.299 423 E HA 0.870 5.211 4.350 -0.015 0.000 0.265 423 E C -0.340 175.692 176.600 -0.947 0.000 0.911 423 E CA -0.898 55.153 56.400 -0.582 0.000 0.789 423 E CB 2.770 32.261 29.700 -0.348 0.000 1.246 423 E HN 0.863 nan 8.360 nan 0.000 0.427 424 G N 0.551 108.397 108.800 -1.590 0.000 2.623 424 G HA2 0.443 4.395 3.960 -0.015 0.000 0.290 424 G HA3 0.443 4.395 3.960 -0.015 0.000 0.290 424 G C -2.134 172.050 174.900 -1.192 0.000 1.437 424 G CA -0.838 43.357 45.100 -1.508 0.000 0.798 424 G HN 0.425 nan 8.290 nan 0.000 0.488 425 L N 0.681 121.370 121.223 -0.891 0.000 2.342 425 L HA 0.831 5.162 4.340 -0.015 0.000 0.276 425 L C -0.575 176.191 176.870 -0.173 0.000 0.997 425 L CA -0.301 54.306 54.840 -0.389 0.000 0.838 425 L CB 1.827 43.697 42.059 -0.316 0.000 1.224 425 L HN 0.482 nan 8.230 nan 0.000 0.416 426 T N 4.410 119.061 114.554 0.161 0.000 2.949 426 T HA 0.633 4.974 4.350 -0.015 0.000 0.300 426 T C 0.325 175.112 174.700 0.144 0.000 0.988 426 T CA 0.013 62.267 62.100 0.255 0.000 0.993 426 T CB 1.506 70.627 68.868 0.423 0.000 0.984 426 T HN 1.117 nan 8.240 nan 0.000 0.442 427 A N 2.011 124.887 122.820 0.094 0.000 2.822 427 A HA 0.095 4.406 4.320 -0.015 0.000 0.287 427 A C 1.671 179.286 177.584 0.051 0.000 1.479 427 A CA 1.394 53.462 52.037 0.051 0.000 0.779 427 A CB -2.018 16.994 19.000 0.020 0.000 1.022 427 A HN 2.531 nan 8.150 nan 0.000 0.532 428 G N -3.913 104.927 108.800 0.067 0.000 2.176 428 G HA2 0.028 3.979 3.960 -0.015 0.000 0.253 428 G HA3 0.028 3.979 3.960 -0.015 0.000 0.253 428 G C 0.274 175.258 174.900 0.139 0.000 0.979 428 G CA 0.432 45.585 45.100 0.087 0.000 0.641 428 G HN 1.844 nan 8.290 nan 0.000 0.530 429 V N 1.846 121.850 119.914 0.150 0.000 2.370 429 V HA 0.401 4.512 4.120 -0.015 0.000 0.283 429 V C 0.130 176.390 176.094 0.277 0.000 1.023 429 V CA -1.124 61.320 62.300 0.239 0.000 0.857 429 V CB 1.577 33.481 31.823 0.134 0.000 0.985 429 V HN 0.321 nan 8.190 nan 0.000 0.443 430 N N 6.368 125.202 118.700 0.223 0.000 2.444 430 N HA 0.380 5.111 4.740 -0.015 0.000 0.271 430 N C -0.957 174.683 175.510 0.217 0.000 1.069 430 N CA -0.189 52.916 53.050 0.092 0.000 0.965 430 N CB 1.311 39.823 38.487 0.042 0.000 1.092 430 N HN 0.820 nan 8.380 nan 0.000 0.476 431 W N 1.871 123.192 121.300 0.035 0.000 3.083 431 W HA 0.569 5.220 4.660 -0.015 0.000 0.333 431 W C -1.203 175.351 176.519 0.059 0.000 1.217 431 W CA -0.902 56.485 57.345 0.069 0.000 1.170 431 W CB 1.316 30.821 29.460 0.075 0.000 1.437 431 W HN 0.326 nan 8.180 nan 0.000 0.557 432 R N 2.403 123.111 120.500 0.347 0.000 2.604 432 R HA 0.707 5.038 4.340 -0.015 0.000 0.281 432 R C -2.130 174.394 176.300 0.373 0.000 1.020 432 R CA -0.738 55.499 56.100 0.229 0.000 0.899 432 R CB 2.854 33.199 30.300 0.075 0.000 1.205 432 R HN 0.753 nan 8.270 nan 0.000 0.450 433 I N 2.423 123.226 120.570 0.388 0.000 2.545 433 I HA 0.479 4.640 4.170 -0.015 0.000 0.292 433 I C -1.409 174.857 176.117 0.249 0.000 1.040 433 I CA -0.353 61.134 61.300 0.311 0.000 1.068 433 I CB 2.295 40.480 38.000 0.308 0.000 1.251 433 I HN 0.647 nan 8.210 nan 0.000 0.424 434 S N 4.406 120.239 115.700 0.222 0.000 2.536 434 S HA 0.780 5.241 4.470 -0.015 0.000 0.287 434 S C -0.352 174.376 174.600 0.213 0.000 1.101 434 S CA -0.683 57.644 58.200 0.212 0.000 0.950 434 S CB 1.869 65.201 63.200 0.220 0.000 1.056 434 S HN 0.842 nan 8.310 nan 0.000 0.481 435 G N 1.428 110.343 108.800 0.192 0.000 2.415 435 G HA2 0.696 4.647 3.960 -0.015 0.000 0.327 435 G HA3 0.696 4.647 3.960 -0.015 0.000 0.327 435 G C -1.307 173.723 174.900 0.217 0.000 1.182 435 G CA -0.728 44.449 45.100 0.127 0.000 0.924 435 G HN 0.673 nan 8.290 nan 0.000 0.470 436 Y N -0.199 120.184 120.300 0.137 0.000 2.524 436 Y HA 0.817 5.358 4.550 -0.015 0.000 0.347 436 Y C -0.533 175.467 175.900 0.168 0.000 1.005 436 Y CA -1.688 56.502 58.100 0.151 0.000 1.025 436 Y CB 1.841 40.370 38.460 0.116 0.000 1.275 436 Y HN 0.621 nan 8.280 nan 0.000 0.460 437 R N 2.909 123.655 120.500 0.410 0.000 2.561 437 R HA 0.513 4.845 4.340 -0.015 0.000 0.297 437 R C -1.916 174.666 176.300 0.471 0.000 0.969 437 R CA -0.697 55.615 56.100 0.354 0.000 0.879 437 R CB 1.347 31.800 30.300 0.255 0.000 1.178 437 R HN 0.886 nan 8.270 nan 0.000 0.445 438 N N 3.002 121.927 118.700 0.375 0.000 2.519 438 N HA 0.193 4.924 4.740 -0.015 0.000 0.286 438 N C -1.871 173.787 175.510 0.247 0.000 1.079 438 N CA -0.556 52.665 53.050 0.285 0.000 0.878 438 N CB 1.620 40.243 38.487 0.226 0.000 1.375 438 N HN 0.545 nan 8.380 nan 0.000 0.514 439 D N 2.362 122.924 120.400 0.271 0.000 2.359 439 D HA 0.255 4.886 4.640 -0.015 0.000 0.230 439 D C -0.079 176.312 176.300 0.152 0.000 1.118 439 D CA -0.104 54.033 54.000 0.228 0.000 0.844 439 D CB 1.666 42.651 40.800 0.308 0.000 1.059 439 D HN 0.157 nan 8.370 nan 0.000 0.493 440 V N 1.671 121.663 119.914 0.130 0.000 2.532 440 V HA 0.694 4.805 4.120 -0.015 0.000 0.295 440 V C 0.493 176.648 176.094 0.102 0.000 1.041 440 V CA -0.574 61.790 62.300 0.107 0.000 0.926 440 V CB 1.620 33.526 31.823 0.138 0.000 0.992 440 V HN 0.689 nan 8.190 nan 0.000 0.457 441 S N 0.776 116.527 115.700 0.085 0.000 2.656 441 S HA 0.566 5.027 4.470 -0.015 0.000 0.273 441 S C -0.669 173.966 174.600 0.059 0.000 1.168 441 S CA -0.554 57.693 58.200 0.077 0.000 0.817 441 S CB 1.896 65.147 63.200 0.084 0.000 1.146 441 S HN 0.690 nan 8.310 nan 0.000 0.475 442 D N 0.122 120.556 120.400 0.055 0.000 2.811 442 D HA -0.121 4.510 4.640 -0.015 0.000 0.231 442 D C -0.315 176.014 176.300 0.049 0.000 1.157 442 D CA 0.841 54.867 54.000 0.044 0.000 0.716 442 D CB -1.566 39.242 40.800 0.013 0.000 1.077 442 D HN 0.622 nan 8.370 nan 0.000 0.428 443 L N 0.260 121.525 121.223 0.071 0.000 2.540 443 L HA 0.033 4.365 4.340 -0.015 0.000 0.276 443 L C 1.238 178.158 176.870 0.085 0.000 1.212 443 L CA 0.100 54.991 54.840 0.084 0.000 0.893 443 L CB 0.242 42.356 42.059 0.092 0.000 1.138 443 L HN 0.012 nan 8.230 nan 0.000 0.491 444 I N 3.764 124.373 120.570 0.066 0.000 2.421 444 I HA 0.035 4.196 4.170 -0.015 0.000 0.291 444 I C -0.168 176.056 176.117 0.178 0.000 1.089 444 I CA 0.330 61.676 61.300 0.077 0.000 1.354 444 I CB 0.057 38.026 38.000 -0.051 0.000 1.413 444 I HN 0.480 nan 8.210 nan 0.000 0.513 445 D N 5.277 125.842 120.400 0.276 0.000 2.342 445 D HA 0.172 4.803 4.640 -0.015 0.000 0.243 445 D C -0.675 175.882 176.300 0.429 0.000 1.019 445 D CA -0.471 53.726 54.000 0.328 0.000 0.864 445 D CB 1.670 42.577 40.800 0.180 0.000 1.315 445 D HN 0.338 nan 8.370 nan 0.000 0.468 446 Y N 1.065 121.475 120.300 0.184 0.000 2.359 446 Y HA 0.187 4.729 4.550 -0.015 0.000 0.330 446 Y C -0.252 175.604 175.900 -0.073 0.000 1.143 446 Y CA -0.114 57.859 58.100 -0.210 0.000 1.318 446 Y CB 0.813 39.028 38.460 -0.408 0.000 1.234 446 Y HN 0.153 nan 8.280 nan 0.000 0.522 447 D N 4.127 123.995 120.400 -0.887 0.000 2.441 447 D HA 0.077 4.708 4.640 -0.015 0.000 0.231 447 D C 0.755 176.522 176.300 -0.889 0.000 1.073 447 D CA 0.150 53.767 54.000 -0.638 0.000 0.850 447 D CB 0.838 41.506 40.800 -0.220 0.000 1.062 447 D HN 0.731 nan 8.370 nan 0.000 0.524 448 D N 1.365 121.356 120.400 -0.682 0.000 2.154 448 D HA -0.359 4.272 4.640 -0.015 0.000 0.190 448 D C 1.881 178.051 176.300 -0.216 0.000 1.003 448 D CA 2.300 56.083 54.000 -0.361 0.000 0.849 448 D CB -1.312 39.424 40.800 -0.106 0.000 0.942 448 D HN 0.738 nan 8.370 nan 0.000 0.446 449 H N -1.096 117.868 119.070 -0.177 0.000 2.524 449 H HA 0.185 4.732 4.556 -0.015 0.000 0.282 449 H C 2.378 177.655 175.328 -0.085 0.000 1.016 449 H CA 1.665 57.650 56.048 -0.105 0.000 1.270 449 H CB -0.535 nan 29.762 nan 0.000 1.394 449 H HN 0.530 nan 8.280 nan 0.000 0.568 450 T N -0.132 114.356 114.554 -0.110 0.000 3.040 450 T HA 0.300 4.641 4.350 -0.015 0.000 0.266 450 T C 0.428 175.122 174.700 -0.010 0.000 1.005 450 T CA 0.247 62.334 62.100 -0.021 0.000 0.906 450 T CB 0.053 68.958 68.868 0.063 0.000 1.082 450 T HN 0.389 nan 8.240 nan 0.000 0.531 451 L N 1.533 122.697 121.223 -0.098 0.000 3.678 451 L HA -0.156 4.175 4.340 -0.015 0.000 0.425 451 L C 0.150 177.055 176.870 0.057 0.000 1.240 451 L CA 0.783 55.621 54.840 -0.005 0.000 0.876 451 L CB -2.098 40.007 42.059 0.076 0.000 1.766 451 L HN 0.043 nan 8.230 nan 0.000 0.917 452 K N -1.194 119.172 120.400 -0.056 0.000 2.542 452 K HA 0.577 4.888 4.320 -0.015 0.000 0.259 452 K C -0.795 175.788 176.600 -0.029 0.000 0.932 452 K CA -0.966 55.330 56.287 0.014 0.000 0.820 452 K CB 1.445 33.962 32.500 0.029 0.000 1.345 452 K HN 0.026 nan 8.250 nan 0.000 0.432 453 Y N 1.549 121.873 120.300 0.040 0.000 2.397 453 Y HA 0.457 4.998 4.550 -0.015 0.000 0.335 453 Y C 0.147 175.935 175.900 -0.187 0.000 1.213 453 Y CA 0.587 58.702 58.100 0.025 0.000 1.391 453 Y CB 0.628 39.115 38.460 0.045 0.000 1.293 453 Y HN 0.593 nan 8.280 nan 0.000 0.557 454 Y N 0.034 120.451 120.300 0.194 0.000 2.519 454 Y HA 0.218 4.759 4.550 -0.015 0.000 0.336 454 Y C -0.594 175.352 175.900 0.076 0.000 1.089 454 Y CA -1.528 56.625 58.100 0.089 0.000 1.025 454 Y CB 1.330 39.807 38.460 0.030 0.000 1.318 454 Y HN 0.507 nan 8.280 nan 0.000 0.452 455 N N 3.073 121.897 118.700 0.206 0.000 2.423 455 N HA 0.071 4.802 4.740 -0.015 0.000 0.275 455 N C 0.418 176.003 175.510 0.126 0.000 1.283 455 N CA 0.427 53.553 53.050 0.126 0.000 0.932 455 N CB 0.277 38.810 38.487 0.076 0.000 1.185 455 N HN 0.809 nan 8.380 nan 0.000 0.483 456 E N 0.435 120.696 120.200 0.103 0.000 2.537 456 E HA 0.043 4.384 4.350 -0.015 0.000 0.191 456 E C 0.578 177.213 176.600 0.059 0.000 0.987 456 E CA -0.459 55.983 56.400 0.070 0.000 1.607 456 E CB -0.208 29.521 29.700 0.049 0.000 2.499 456 E HN 0.391 nan 8.360 nan 0.000 1.073 457 G N 1.228 110.070 108.800 0.071 0.000 2.572 457 G HA2 0.482 4.433 3.960 -0.015 0.000 0.261 457 G HA3 0.482 4.433 3.960 -0.015 0.000 0.261 457 G C -0.742 174.197 174.900 0.065 0.000 1.197 457 G CA -0.277 44.862 45.100 0.064 0.000 0.870 457 G HN -0.012 nan 8.290 nan 0.000 0.548 458 K N -0.773 119.663 120.400 0.060 0.000 2.477 458 K HA 0.688 4.999 4.320 -0.015 0.000 0.255 458 K C -0.827 175.813 176.600 0.067 0.000 0.952 458 K CA -0.662 55.666 56.287 0.068 0.000 0.826 458 K CB 2.616 35.153 32.500 0.063 0.000 1.331 458 K HN 0.700 nan 8.250 nan 0.000 0.437 459 A N 1.668 124.537 122.820 0.082 0.000 2.515 459 A HA 0.671 4.982 4.320 -0.015 0.000 0.298 459 A C -1.533 176.108 177.584 0.096 0.000 1.059 459 A CA -0.685 51.400 52.037 0.080 0.000 0.698 459 A CB 1.765 20.818 19.000 0.088 0.000 1.289 459 A HN 0.693 nan 8.150 nan 0.000 0.404 460 R N 2.118 122.669 120.500 0.085 0.000 2.502 460 R HA 0.653 4.984 4.340 -0.015 0.000 0.300 460 R C -1.728 174.631 176.300 0.098 0.000 0.984 460 R CA -0.452 55.709 56.100 0.102 0.000 0.882 460 R CB 0.930 31.279 30.300 0.082 0.000 1.180 460 R HN 0.710 nan 8.270 nan 0.000 0.444 461 I N 4.204 124.856 120.570 0.136 0.000 2.404 461 I HA 0.374 4.535 4.170 -0.015 0.000 0.293 461 I C -0.355 175.839 176.117 0.128 0.000 0.992 461 I CA -0.812 60.573 61.300 0.142 0.000 1.149 461 I CB 1.952 40.080 38.000 0.213 0.000 1.315 461 I HN 0.399 nan 8.210 nan 0.000 0.446 462 K N 4.491 124.921 120.400 0.049 0.000 2.463 462 K HA 0.707 5.018 4.320 -0.015 0.000 0.255 462 K C -0.412 176.104 176.600 -0.140 0.000 0.942 462 K CA -0.506 55.765 56.287 -0.026 0.000 0.814 462 K CB 2.573 35.102 32.500 0.048 0.000 1.122 462 K HN 0.841 nan 8.250 nan 0.000 0.425 463 G N 0.873 109.301 108.800 -0.621 0.000 2.642 463 G HA2 0.653 4.605 3.960 -0.015 0.000 0.293 463 G HA3 0.653 4.605 3.960 -0.015 0.000 0.293 463 G C -1.476 173.092 174.900 -0.553 0.000 1.341 463 G CA -0.519 44.133 45.100 -0.746 0.000 0.916 463 G HN 0.297 nan 8.290 nan 0.000 0.474 464 V N 0.244 120.124 119.914 -0.058 0.000 2.709 464 V HA 0.579 4.690 4.120 -0.015 0.000 0.308 464 V C -0.616 175.612 176.094 0.223 0.000 1.062 464 V CA -0.775 61.582 62.300 0.095 0.000 0.901 464 V CB 1.897 33.791 31.823 0.120 0.000 1.003 464 V HN 0.855 nan 8.190 nan 0.000 0.425 465 E N 2.875 123.240 120.200 0.274 0.000 2.199 465 E HA 0.766 5.107 4.350 -0.015 0.000 0.265 465 E C -0.967 175.789 176.600 0.261 0.000 0.882 465 E CA -0.666 55.888 56.400 0.258 0.000 0.759 465 E CB 1.926 31.774 29.700 0.248 0.000 1.148 465 E HN 0.884 nan 8.360 nan 0.000 0.412 466 A N 3.353 126.349 122.820 0.293 0.000 2.319 466 A HA 0.597 4.908 4.320 -0.015 0.000 0.310 466 A C -0.449 177.296 177.584 0.268 0.000 1.152 466 A CA -0.574 51.636 52.037 0.288 0.000 0.783 466 A CB 1.323 20.500 19.000 0.296 0.000 1.184 466 A HN 0.610 nan 8.150 nan 0.000 0.474 467 T N -0.827 113.882 114.554 0.258 0.000 2.916 467 T HA 0.920 5.261 4.350 -0.015 0.000 0.292 467 T C -0.388 174.488 174.700 0.292 0.000 1.055 467 T CA -0.213 62.034 62.100 0.245 0.000 1.009 467 T CB 1.893 70.876 68.868 0.191 0.000 1.118 467 T HN 2.103 nan 8.240 nan 0.000 0.497 468 A N 1.990 124.985 122.820 0.292 0.000 2.604 468 A HA 0.820 5.131 4.320 -0.015 0.000 0.295 468 A C -1.335 176.444 177.584 0.324 0.000 1.067 468 A CA -1.156 51.095 52.037 0.356 0.000 0.683 468 A CB 1.403 20.651 19.000 0.413 0.000 1.281 468 A HN 1.332 nan 8.150 nan 0.000 0.407 469 N N -0.650 118.246 118.700 0.328 0.000 2.264 469 N HA 0.855 5.586 4.740 -0.015 0.000 0.288 469 N C -0.857 174.851 175.510 0.330 0.000 1.094 469 N CA -0.626 52.550 53.050 0.210 0.000 0.817 469 N CB 1.657 40.210 38.487 0.110 0.000 1.604 469 N HN 1.108 nan 8.380 nan 0.000 0.473 470 F N -2.098 117.958 119.950 0.176 0.000 2.817 470 F HA 0.655 5.173 4.527 -0.014 0.000 0.317 470 F C -1.829 174.108 175.800 0.229 0.000 1.168 470 F CA -1.052 57.041 58.000 0.156 0.000 0.911 470 F CB 1.202 40.267 39.000 0.109 0.000 1.337 470 F HN 0.198 nan 8.300 nan 0.000 0.464 471 D N 0.190 120.802 120.400 0.353 0.000 2.350 471 D HA 0.500 5.131 4.640 -0.015 0.000 0.245 471 D C 0.278 176.806 176.300 0.380 0.000 1.036 471 D CA -0.115 54.061 54.000 0.293 0.000 0.848 471 D CB 2.380 43.286 40.800 0.176 0.000 1.307 471 D HN 0.809 nan 8.370 nan 0.000 0.469 472 T N -1.557 113.221 114.554 0.373 0.000 3.234 472 T HA 0.328 4.669 4.350 -0.015 0.000 0.235 472 T C 1.182 175.990 174.700 0.180 0.000 0.971 472 T CA 0.577 62.855 62.100 0.297 0.000 1.292 472 T CB -0.153 68.928 68.868 0.354 0.000 0.994 472 T HN 0.344 nan 8.240 nan 0.000 0.412 473 G N 1.838 110.727 108.800 0.148 0.000 2.694 473 G HA2 0.423 4.374 3.960 -0.015 0.000 0.212 473 G HA3 0.423 4.374 3.960 -0.015 0.000 0.212 473 G C -1.193 173.763 174.900 0.093 0.000 2.030 473 G CA 0.067 45.223 45.100 0.093 0.000 0.731 473 G HN 0.474 nan 8.290 nan 0.000 0.795 474 P HA 0.170 nan 4.420 nan 0.000 0.242 474 P C 0.081 177.465 177.300 0.140 0.000 1.197 474 P CA 0.278 63.444 63.100 0.110 0.000 0.765 474 P CB 0.097 31.868 31.700 0.118 0.000 0.936 475 L N -0.014 121.263 121.223 0.091 0.000 2.292 475 L HA 0.342 4.673 4.340 -0.015 0.000 0.284 475 L C 0.344 177.182 176.870 -0.053 0.000 1.065 475 L CA -0.252 54.599 54.840 0.018 0.000 0.806 475 L CB 1.030 43.022 42.059 -0.111 0.000 1.175 475 L HN -0.270 nan 8.230 nan 0.000 0.431 476 T N 1.616 116.095 114.554 -0.126 0.000 2.797 476 T HA 0.415 4.756 4.350 -0.015 0.000 0.279 476 T C -0.526 173.918 174.700 -0.428 0.000 0.991 476 T CA -0.520 61.484 62.100 -0.161 0.000 0.979 476 T CB 0.609 69.454 68.868 -0.038 0.000 0.943 476 T HN 0.397 nan 8.240 nan 0.000 0.444 477 H N 1.899 120.740 119.070 -0.382 0.000 2.505 477 H HA 0.471 5.018 4.556 -0.014 0.000 0.338 477 H C -0.535 174.526 175.328 -0.445 0.000 1.057 477 H CA -0.642 55.065 56.048 -0.568 0.000 1.202 477 H CB 1.615 30.725 29.762 -1.088 0.000 1.466 477 H HN 0.471 nan 8.280 nan 0.000 0.499 478 T N 2.980 117.406 114.554 -0.214 0.000 2.890 478 T HA 0.306 4.647 4.350 -0.015 0.000 0.295 478 T C -0.630 174.084 174.700 0.023 0.000 0.993 478 T CA -0.602 61.468 62.100 -0.050 0.000 0.979 478 T CB 1.481 70.338 68.868 -0.018 0.000 0.967 478 T HN 0.319 nan 8.240 nan 0.000 0.441 479 V N 3.557 123.571 119.914 0.167 0.000 2.733 479 V HA 0.853 4.964 4.120 -0.015 0.000 0.306 479 V C -0.970 175.270 176.094 0.245 0.000 1.084 479 V CA -0.428 62.039 62.300 0.278 0.000 0.905 479 V CB 2.167 34.247 31.823 0.427 0.000 1.010 479 V HN 1.059 nan 8.190 nan 0.000 0.424 480 S N 5.629 121.465 115.700 0.227 0.000 2.570 480 S HA 0.803 5.264 4.470 -0.015 0.000 0.286 480 S C -1.305 173.459 174.600 0.273 0.000 1.099 480 S CA -0.675 57.661 58.200 0.226 0.000 0.913 480 S CB 1.978 65.278 63.200 0.165 0.000 1.085 480 S HN 1.214 nan 8.310 nan 0.000 0.480 481 Y N 0.738 121.127 120.300 0.148 0.000 2.406 481 Y HA 0.601 5.142 4.550 -0.015 0.000 0.340 481 Y C -1.772 174.223 175.900 0.158 0.000 0.975 481 Y CA -0.674 57.512 58.100 0.144 0.000 1.056 481 Y CB 1.780 40.317 38.460 0.128 0.000 1.210 481 Y HN 0.742 nan 8.280 nan 0.000 0.448 482 D N 5.343 125.370 120.400 -0.622 0.000 2.391 482 D HA 0.150 4.781 4.640 -0.015 0.000 0.245 482 D C -1.728 174.212 176.300 -0.600 0.000 1.069 482 D CA -0.137 53.627 54.000 -0.392 0.000 0.831 482 D CB 1.900 42.621 40.800 -0.132 0.000 1.204 482 D HN 0.681 nan 8.370 nan 0.000 0.503 483 Y N 1.748 121.814 120.300 -0.390 0.000 2.352 483 Y HA 0.479 5.020 4.550 -0.015 0.000 0.339 483 Y C -1.319 174.533 175.900 -0.080 0.000 0.992 483 Y CA -0.583 57.411 58.100 -0.175 0.000 1.100 483 Y CB 1.183 39.666 38.460 0.037 0.000 1.192 483 Y HN 0.083 nan 8.280 nan 0.000 0.458 484 V N 5.912 125.616 119.914 -0.349 0.000 2.447 484 V HA 0.171 4.282 4.120 -0.015 0.000 0.292 484 V C -1.198 174.642 176.094 -0.423 0.000 1.021 484 V CA -0.782 61.374 62.300 -0.239 0.000 0.850 484 V CB 1.446 33.229 31.823 -0.066 0.000 1.005 484 V HN 0.775 nan 8.190 nan 0.000 0.426 485 D N 4.469 124.670 120.400 -0.332 0.000 2.479 485 D HA 0.551 5.182 4.640 -0.015 0.000 0.218 485 D C 0.129 176.397 176.300 -0.053 0.000 1.131 485 D CA -0.004 53.880 54.000 -0.194 0.000 0.916 485 D CB 1.238 42.010 40.800 -0.046 0.000 1.022 485 D HN 0.717 nan 8.370 nan 0.000 0.515 486 A N 4.664 127.454 122.820 -0.051 0.000 2.249 486 A HA 0.724 5.035 4.320 -0.015 0.000 0.314 486 A C 0.045 177.620 177.584 -0.015 0.000 1.290 486 A CA -0.658 51.377 52.037 -0.004 0.000 0.893 486 A CB 0.569 19.566 19.000 -0.004 0.000 1.165 486 A HN 0.564 nan 8.150 nan 0.000 0.530 487 R N 1.669 122.172 120.500 0.005 0.000 2.867 487 R HA 0.369 4.700 4.340 -0.015 0.000 0.268 487 R C -0.683 175.623 176.300 0.009 0.000 1.014 487 R CA -1.132 54.964 56.100 -0.007 0.000 0.946 487 R CB 1.229 31.523 30.300 -0.010 0.000 1.208 487 R HN 0.722 nan 8.270 nan 0.000 0.477 488 N N 0.972 119.670 118.700 -0.003 0.000 2.420 488 N HA 0.048 4.779 4.740 -0.015 0.000 0.262 488 N C 0.201 175.718 175.510 0.012 0.000 1.144 488 N CA 0.138 53.193 53.050 0.009 0.000 0.952 488 N CB 1.672 40.158 38.487 -0.002 0.000 1.081 488 N HN 0.738 nan 8.380 nan 0.000 0.480 489 A N 5.324 128.161 122.820 0.028 0.000 2.067 489 A HA -0.030 4.281 4.320 -0.015 0.000 0.217 489 A C 2.005 179.602 177.584 0.021 0.000 1.156 489 A CA 0.534 52.589 52.037 0.030 0.000 0.683 489 A CB -0.162 18.867 19.000 0.049 0.000 0.808 489 A HN 0.715 nan 8.150 nan 0.000 0.455 490 I N 0.562 121.143 120.570 0.019 0.000 2.141 490 I HA -0.156 4.005 4.170 -0.015 0.000 0.236 490 I C 2.752 178.869 176.117 0.001 0.000 1.071 490 I CA 2.331 63.637 61.300 0.011 0.000 1.345 490 I CB -1.838 36.169 38.000 0.011 0.000 1.066 490 I HN 0.511 nan 8.210 nan 0.000 0.406 491 T N -2.688 111.863 114.554 -0.005 0.000 3.067 491 T HA -0.035 4.306 4.350 -0.015 0.000 0.257 491 T C 1.007 175.693 174.700 -0.023 0.000 1.105 491 T CA 0.798 62.888 62.100 -0.016 0.000 1.104 491 T CB -0.080 68.774 68.868 -0.023 0.000 0.925 491 T HN 0.280 nan 8.240 nan 0.000 0.498 492 D N 1.306 121.695 120.400 -0.019 0.000 3.090 492 D HA -0.157 4.474 4.640 -0.015 0.000 0.215 492 D C 0.066 176.338 176.300 -0.047 0.000 1.140 492 D CA 1.300 55.286 54.000 -0.023 0.000 0.937 492 D CB -1.750 39.039 40.800 -0.018 0.000 1.108 492 D HN 0.821 nan 8.370 nan 0.000 0.420 493 T N -2.734 111.782 114.554 -0.063 0.000 2.922 493 T HA 0.688 5.029 4.350 -0.015 0.000 0.285 493 T C -2.507 172.122 174.700 -0.118 0.000 1.005 493 T CA -1.624 60.410 62.100 -0.109 0.000 1.061 493 T CB 1.956 70.751 68.868 -0.122 0.000 1.007 493 T HN -0.154 nan 8.240 nan 0.000 0.502 494 P HA 0.169 nan 4.420 nan 0.000 0.268 494 P C -0.065 177.164 177.300 -0.119 0.000 1.204 494 P CA -0.292 62.715 63.100 -0.155 0.000 0.768 494 P CB 0.298 31.845 31.700 -0.256 0.000 0.842 495 L N 2.968 124.148 121.223 -0.072 0.000 2.461 495 L HA 0.109 4.440 4.340 -0.015 0.000 0.272 495 L C 0.891 177.718 176.870 -0.072 0.000 1.197 495 L CA -0.179 54.624 54.840 -0.062 0.000 0.836 495 L CB -0.117 41.909 42.059 -0.054 0.000 1.105 495 L HN 0.222 nan 8.230 nan 0.000 0.477 496 L N 3.356 124.540 121.223 -0.065 0.000 2.453 496 L HA 0.271 4.602 4.340 -0.015 0.000 0.261 496 L C 1.035 177.803 176.870 -0.170 0.000 1.179 496 L CA -0.407 54.403 54.840 -0.049 0.000 0.813 496 L CB 0.492 42.545 42.059 -0.011 0.000 1.110 496 L HN 0.684 nan 8.230 nan 0.000 0.466 497 R N -0.272 120.145 120.500 -0.137 0.000 3.994 497 R HA -0.175 4.156 4.340 -0.015 0.000 0.403 497 R C -0.321 175.715 176.300 -0.440 0.000 1.126 497 R CA 0.887 56.841 56.100 -0.243 0.000 1.143 497 R CB -1.353 28.809 30.300 -0.229 0.000 1.695 497 R HN 0.631 nan 8.270 nan 0.000 0.555 498 R N 1.134 121.405 120.500 -0.381 0.000 2.229 498 R HA 0.532 4.863 4.340 -0.015 0.000 0.332 498 R C 0.104 176.291 176.300 -0.189 0.000 0.989 498 R CA 0.076 55.961 56.100 -0.358 0.000 0.842 498 R CB 1.555 31.656 30.300 -0.332 0.000 1.119 498 R HN 0.182 nan 8.270 nan 0.000 0.456 499 A N 2.915 125.634 122.820 -0.169 0.000 2.545 499 A HA -0.029 4.282 4.320 -0.015 0.000 0.253 499 A C 1.204 178.705 177.584 -0.139 0.000 1.074 499 A CA 0.093 52.040 52.037 -0.150 0.000 0.760 499 A CB 0.205 19.114 19.000 -0.152 0.000 1.005 499 A HN 0.922 nan 8.150 nan 0.000 0.506 500 K N 1.126 121.448 120.400 -0.130 0.000 2.147 500 K HA -0.111 4.200 4.320 -0.015 0.000 0.205 500 K C 0.357 176.843 176.600 -0.190 0.000 1.049 500 K CA 1.444 57.624 56.287 -0.179 0.000 0.936 500 K CB -0.031 32.387 32.500 -0.137 0.000 0.722 500 K HN 0.866 nan 8.250 nan 0.000 0.446 501 Q N -0.312 119.439 119.800 -0.082 0.000 2.345 501 Q HA 0.307 4.638 4.340 -0.015 0.000 0.275 501 Q C -1.546 174.445 176.000 -0.015 0.000 1.063 501 Q CA -0.655 55.131 55.803 -0.029 0.000 0.819 501 Q CB 2.614 31.468 28.738 0.195 0.000 1.356 501 Q HN 0.029 nan 8.270 nan 0.000 0.418 502 Q N 0.871 120.623 119.800 -0.080 0.000 2.389 502 Q HA 0.678 5.009 4.340 -0.015 0.000 0.277 502 Q C -1.508 174.533 176.000 0.069 0.000 1.082 502 Q CA -0.727 55.072 55.803 -0.006 0.000 0.810 502 Q CB 3.132 31.826 28.738 -0.074 0.000 1.374 502 Q HN 0.359 nan 8.270 nan 0.000 0.422 503 V N 1.913 121.926 119.914 0.165 0.000 2.588 503 V HA 0.527 4.638 4.120 -0.015 0.000 0.304 503 V C -0.920 175.249 176.094 0.125 0.000 1.042 503 V CA -0.787 61.652 62.300 0.231 0.000 0.877 503 V CB 1.998 34.026 31.823 0.343 0.000 0.996 503 V HN 0.627 nan 8.190 nan 0.000 0.425 504 K N 3.811 124.306 120.400 0.158 0.000 2.443 504 K HA 0.663 4.974 4.320 -0.015 0.000 0.252 504 K C -1.876 174.865 176.600 0.235 0.000 0.933 504 K CA -0.807 55.541 56.287 0.101 0.000 0.792 504 K CB 2.656 35.172 32.500 0.027 0.000 1.185 504 K HN 0.679 nan 8.250 nan 0.000 0.425 505 Y N 1.780 122.120 120.300 0.067 0.000 2.401 505 Y HA 0.276 4.817 4.550 -0.015 0.000 0.330 505 Y C -1.609 174.322 175.900 0.052 0.000 1.071 505 Y CA -0.668 57.487 58.100 0.091 0.000 1.049 505 Y CB 2.142 40.680 38.460 0.130 0.000 1.239 505 Y HN 0.548 nan 8.280 nan 0.000 0.437 506 Q N 4.968 124.521 119.800 -0.411 0.000 2.333 506 Q HA 0.635 4.966 4.340 -0.015 0.000 0.267 506 Q C -2.415 173.226 176.000 -0.598 0.000 1.012 506 Q CA -0.753 54.844 55.803 -0.343 0.000 0.824 506 Q CB 1.894 30.537 28.738 -0.158 0.000 1.290 506 Q HN 0.754 nan 8.270 nan 0.000 0.449 507 L N 3.786 124.818 121.223 -0.318 0.000 2.372 507 L HA 0.628 4.959 4.340 -0.015 0.000 0.274 507 L C -1.733 175.237 176.870 0.166 0.000 0.988 507 L CA -0.094 54.618 54.840 -0.213 0.000 0.833 507 L CB 1.763 43.790 42.059 -0.054 0.000 1.236 507 L HN 0.630 nan 8.230 nan 0.000 0.410 508 D N 4.855 125.336 120.400 0.136 0.000 2.498 508 D HA 0.635 5.266 4.640 -0.015 0.000 0.247 508 D C -1.385 175.167 176.300 0.419 0.000 1.070 508 D CA 0.349 54.496 54.000 0.245 0.000 0.842 508 D CB 1.730 42.591 40.800 0.102 0.000 1.361 508 D HN 0.586 nan 8.370 nan 0.000 0.484 509 W N 0.394 121.742 121.300 0.079 0.000 3.066 509 W HA 0.502 5.153 4.660 -0.014 0.000 0.330 509 W C -1.834 174.781 176.519 0.160 0.000 1.253 509 W CA -0.939 56.454 57.345 0.080 0.000 1.187 509 W CB 0.814 30.301 29.460 0.044 0.000 1.434 509 W HN -0.027 nan 8.180 nan 0.000 0.572 510 Q N 1.976 121.878 119.800 0.170 0.000 2.341 510 Q HA 0.641 4.972 4.340 -0.015 0.000 0.268 510 Q C -1.291 174.817 176.000 0.179 0.000 1.013 510 Q CA -0.783 55.073 55.803 0.090 0.000 0.798 510 Q CB 2.186 30.958 28.738 0.057 0.000 1.253 510 Q HN 0.506 nan 8.270 nan 0.000 0.457 511 L N 4.588 125.934 121.223 0.206 0.000 2.381 511 L HA 0.648 4.979 4.340 -0.015 0.000 0.274 511 L C -0.984 175.919 176.870 0.054 0.000 0.988 511 L CA -0.332 54.521 54.840 0.022 0.000 0.824 511 L CB -0.082 41.944 42.059 -0.054 0.000 1.263 511 L HN 0.852 nan 8.230 nan 0.000 0.410 512 Y N 1.396 121.871 120.300 0.292 0.000 2.896 512 Y HA -0.289 4.252 4.550 -0.015 0.000 0.466 512 Y C 1.295 177.320 175.900 0.208 0.000 1.196 512 Y CA 1.147 59.410 58.100 0.271 0.000 2.514 512 Y CB -1.104 37.587 38.460 0.385 0.000 1.231 512 Y HN 0.713 nan 8.280 nan 0.000 0.632 513 D N 0.460 121.072 120.400 0.353 0.000 2.388 513 D HA 0.211 4.842 4.640 -0.015 0.000 0.221 513 D C -0.659 175.599 176.300 -0.070 0.000 1.133 513 D CA 0.220 54.233 54.000 0.022 0.000 0.831 513 D CB -0.426 40.255 40.800 -0.199 0.000 0.962 513 D HN 0.042 nan 8.370 nan 0.000 0.502 514 F N 1.247 121.324 119.950 0.210 0.000 2.411 514 F HA 0.155 4.672 4.527 -0.017 0.000 0.355 514 F C 0.897 176.584 175.800 -0.190 0.000 1.117 514 F CA -0.808 57.211 58.000 0.031 0.000 1.139 514 F CB 1.034 40.081 39.000 0.079 0.000 1.120 514 F HN -0.296 nan 8.300 nan 0.000 0.493 515 D N 4.333 124.616 120.400 -0.196 0.000 2.359 515 D HA 0.202 4.833 4.640 -0.015 0.000 0.230 515 D C -1.298 174.733 176.300 -0.449 0.000 1.118 515 D CA -0.250 53.600 54.000 -0.250 0.000 0.844 515 D CB 0.372 41.063 40.800 -0.180 0.000 1.059 515 D HN 0.265 nan 8.370 nan 0.000 0.493 516 W N 2.324 123.303 121.300 -0.534 0.000 2.496 516 W HA 0.657 5.307 4.660 -0.015 0.000 0.327 516 W C 0.637 176.841 176.519 -0.525 0.000 1.086 516 W CA -0.841 56.074 57.345 -0.717 0.000 1.222 516 W CB 2.172 30.662 29.460 -1.616 0.000 1.304 516 W HN 0.444 nan 8.180 nan 0.000 0.547 517 G N 2.820 111.631 108.800 0.019 0.000 2.707 517 G HA2 0.709 4.660 3.960 -0.015 0.000 0.299 517 G HA3 0.709 4.660 3.960 -0.015 0.000 0.299 517 G C -1.641 173.418 174.900 0.265 0.000 1.442 517 G CA -0.758 44.433 45.100 0.153 0.000 1.009 517 G HN 0.430 nan 8.290 nan 0.000 0.515 518 I N 1.679 122.457 120.570 0.346 0.000 2.404 518 I HA 0.418 4.579 4.170 -0.015 0.000 0.293 518 I C -0.264 176.013 176.117 0.268 0.000 0.992 518 I CA -0.621 60.911 61.300 0.386 0.000 1.149 518 I CB 2.485 40.808 38.000 0.537 0.000 1.315 518 I HN 0.267 nan 8.210 nan 0.000 0.446 519 T N 5.120 119.815 114.554 0.235 0.000 2.809 519 T HA 0.346 4.687 4.350 -0.015 0.000 0.284 519 T C -0.975 173.769 174.700 0.074 0.000 0.992 519 T CA -0.460 61.685 62.100 0.075 0.000 0.957 519 T CB 0.806 69.640 68.868 -0.056 0.000 0.942 519 T HN 0.342 nan 8.240 nan 0.000 0.439 520 Y N 2.662 122.854 120.300 -0.181 0.000 2.420 520 Y HA 0.646 5.187 4.550 -0.015 0.000 0.334 520 Y C -0.285 175.432 175.900 -0.305 0.000 1.094 520 Y CA -0.898 56.890 58.100 -0.520 0.000 1.126 520 Y CB 1.591 39.560 38.460 -0.818 0.000 1.217 520 Y HN 0.610 nan 8.280 nan 0.000 0.462 521 Q N 4.476 123.616 119.800 -1.100 0.000 2.289 521 Q HA 0.286 4.617 4.340 -0.015 0.000 0.270 521 Q C -2.346 173.040 176.000 -1.023 0.000 1.038 521 Q CA -0.846 54.463 55.803 -0.823 0.000 0.812 521 Q CB 1.620 30.089 28.738 -0.448 0.000 1.300 521 Q HN 0.759 nan 8.270 nan 0.000 0.427 522 Y N 4.312 124.155 120.300 -0.761 0.000 2.328 522 Y HA 0.530 5.071 4.550 -0.015 0.000 0.337 522 Y C -1.578 174.169 175.900 -0.255 0.000 1.008 522 Y CA -0.671 57.174 58.100 -0.426 0.000 1.129 522 Y CB 0.825 39.200 38.460 -0.141 0.000 1.185 522 Y HN 0.603 nan 8.280 nan 0.000 0.476 523 L N 7.410 128.143 121.223 -0.816 0.000 2.276 523 L HA 0.498 4.829 4.340 -0.015 0.000 0.286 523 L C 0.864 177.170 176.870 -0.939 0.000 1.024 523 L CA -0.687 53.760 54.840 -0.655 0.000 0.826 523 L CB 0.956 42.750 42.059 -0.441 0.000 1.211 523 L HN 0.897 nan 8.230 nan 0.000 0.422 524 G N 2.020 110.427 108.800 -0.655 0.000 2.570 524 G HA2 0.158 4.109 3.960 -0.015 0.000 0.276 524 G HA3 0.158 4.109 3.960 -0.015 0.000 0.276 524 G C -0.032 174.706 174.900 -0.270 0.000 1.346 524 G CA -0.353 44.494 45.100 -0.422 0.000 1.034 524 G HN 0.444 nan 8.290 nan 0.000 0.512 525 T N 0.406 114.869 114.554 -0.151 0.000 2.916 525 T HA 0.394 4.735 4.350 -0.015 0.000 0.303 525 T C 0.540 175.094 174.700 -0.244 0.000 1.025 525 T CA 0.489 62.473 62.100 -0.194 0.000 1.142 525 T CB 0.288 69.060 68.868 -0.160 0.000 0.947 525 T HN 0.710 nan 8.240 nan 0.000 0.544 526 R N 1.718 122.028 120.500 -0.317 0.000 2.799 526 R HA 0.538 4.869 4.340 -0.015 0.000 0.270 526 R C -1.918 174.138 176.300 -0.407 0.000 1.010 526 R CA -0.938 54.995 56.100 -0.280 0.000 0.916 526 R CB 1.218 31.423 30.300 -0.158 0.000 1.228 526 R HN 0.520 nan 8.270 nan 0.000 0.469 527 Y N 0.143 120.401 120.300 -0.070 0.000 2.393 527 Y HA 0.476 5.018 4.550 -0.014 0.000 0.341 527 Y C -0.391 175.473 175.900 -0.060 0.000 0.988 527 Y CA -0.355 57.708 58.100 -0.063 0.000 1.078 527 Y CB 2.268 40.686 38.460 -0.071 0.000 1.203 527 Y HN 0.712 nan 8.280 nan 0.000 0.453 528 D N 0.805 121.259 120.400 0.091 0.000 2.579 528 D HA 0.355 4.986 4.640 -0.015 0.000 0.257 528 D C -1.387 174.881 176.300 -0.054 0.000 1.176 528 D CA -0.790 53.237 54.000 0.045 0.000 0.914 528 D CB 1.667 42.533 40.800 0.110 0.000 1.431 528 D HN 0.133 nan 8.370 nan 0.000 0.454 529 K N 1.015 121.350 120.400 -0.108 0.000 2.205 529 K HA 0.269 4.580 4.320 -0.015 0.000 0.279 529 K C -0.801 175.581 176.600 -0.364 0.000 1.027 529 K CA -0.503 55.610 56.287 -0.289 0.000 0.932 529 K CB 1.131 33.319 32.500 -0.520 0.000 1.032 529 K HN 0.389 nan 8.250 nan 0.000 0.466 530 D N 1.943 122.121 120.400 -0.370 0.000 2.313 530 D HA 0.042 4.673 4.640 -0.015 0.000 0.239 530 D C -0.041 176.168 176.300 -0.152 0.000 1.142 530 D CA -0.152 53.698 54.000 -0.249 0.000 0.847 530 D CB 0.372 41.012 40.800 -0.267 0.000 1.082 530 D HN 0.320 nan 8.370 nan 0.000 0.480 531 Y N 1.411 121.737 120.300 0.044 0.000 2.490 531 Y HA 0.003 4.544 4.550 -0.015 0.000 0.281 531 Y C 2.326 178.270 175.900 0.073 0.000 1.174 531 Y CA 0.295 58.338 58.100 -0.095 0.000 1.295 531 Y CB 0.116 38.448 38.460 -0.214 0.000 1.062 531 Y HN 0.420 nan 8.280 nan 0.000 0.522 532 S N -1.969 113.811 115.700 0.133 0.000 2.522 532 S HA 0.041 4.502 4.470 -0.015 0.000 0.227 532 S C 0.843 175.533 174.600 0.150 0.000 0.986 532 S CA 0.292 58.499 58.200 0.011 0.000 0.929 532 S CB 0.032 63.098 63.200 -0.223 0.000 0.769 532 S HN 0.157 nan 8.310 nan 0.000 0.529 533 S N -0.307 115.538 115.700 0.242 0.000 2.575 533 S HA 0.546 5.007 4.470 -0.015 0.000 0.278 533 S C -1.060 173.666 174.600 0.211 0.000 1.139 533 S CA -0.906 57.415 58.200 0.201 0.000 0.954 533 S CB 1.048 64.321 63.200 0.122 0.000 1.054 533 S HN 0.396 nan 8.310 nan 0.000 0.483 534 Y N 5.159 125.443 120.300 -0.026 0.000 2.298 534 Y HA 0.528 5.069 4.550 -0.015 0.000 0.329 534 Y C -1.545 174.235 175.900 -0.200 0.000 1.293 534 Y CA -1.296 56.621 58.100 -0.305 0.000 1.388 534 Y CB 0.413 38.715 38.460 -0.263 0.000 1.309 534 Y HN 0.650 nan 8.280 nan 0.000 0.544 535 P HA -0.258 nan 4.420 nan 0.000 0.268 535 P C -1.693 175.274 177.300 -0.554 0.000 1.140 535 P CA 0.836 63.195 63.100 -1.235 0.000 0.751 535 P CB 0.092 31.315 31.700 -0.796 0.000 0.740 536 Y N -0.172 119.969 120.300 -0.266 0.000 2.393 536 Y HA 0.280 4.821 4.550 -0.015 0.000 0.338 536 Y C 1.339 177.114 175.900 -0.209 0.000 1.029 536 Y CA -0.244 57.733 58.100 -0.205 0.000 1.239 536 Y CB 0.582 38.883 38.460 -0.265 0.000 1.170 536 Y HN 0.363 nan 8.280 nan 0.000 0.515 537 Q N 2.154 121.931 119.800 -0.038 0.000 2.259 537 Q HA 0.364 4.695 4.340 -0.015 0.000 0.249 537 Q C -0.270 175.665 176.000 -0.109 0.000 0.914 537 Q CA -0.727 55.030 55.803 -0.077 0.000 0.904 537 Q CB 1.154 29.852 28.738 -0.067 0.000 1.213 537 Q HN 0.814 nan 8.270 nan 0.000 0.428 538 T N 2.913 117.417 114.554 -0.082 0.000 2.869 538 T HA 0.531 4.872 4.350 -0.015 0.000 0.295 538 T C -0.488 174.191 174.700 -0.034 0.000 0.987 538 T CA -0.259 61.804 62.100 -0.062 0.000 1.109 538 T CB 1.181 70.024 68.868 -0.042 0.000 0.932 538 T HN 0.566 nan 8.240 nan 0.000 0.518 539 V N 2.703 122.593 119.914 -0.041 0.000 3.001 539 V HA 0.573 4.684 4.120 -0.015 0.000 0.314 539 V C -0.690 175.418 176.094 0.024 0.000 1.099 539 V CA -1.053 61.217 62.300 -0.049 0.000 0.989 539 V CB 2.292 33.963 31.823 -0.252 0.000 1.040 539 V HN 0.775 nan 8.190 nan 0.000 0.434 540 K N 4.454 124.836 120.400 -0.031 0.000 2.240 540 K HA 0.563 4.874 4.320 -0.015 0.000 0.271 540 K C -0.938 175.563 176.600 -0.166 0.000 1.018 540 K CA -0.468 55.678 56.287 -0.236 0.000 0.874 540 K CB 1.026 33.434 32.500 -0.152 0.000 1.098 540 K HN 0.674 nan 8.250 nan 0.000 0.458 541 M N 2.865 122.339 119.600 -0.211 0.000 2.209 541 M HA 0.206 4.677 4.480 -0.015 0.000 0.355 541 M C 1.277 177.499 176.300 -0.130 0.000 1.171 541 M CA -0.264 54.983 55.300 -0.087 0.000 1.069 541 M CB 1.836 34.426 32.600 -0.016 0.000 1.622 541 M HN 0.869 nan 8.290 nan 0.000 0.459 542 G N 1.805 110.566 108.800 -0.066 0.000 2.404 542 G HA2 0.373 4.324 3.960 -0.015 0.000 0.214 542 G HA3 0.373 4.324 3.960 -0.015 0.000 0.214 542 G C 0.561 175.417 174.900 -0.073 0.000 1.189 542 G CA 0.553 45.619 45.100 -0.057 0.000 0.789 542 G HN 1.061 nan 8.290 nan 0.000 0.533 543 G N -1.805 106.934 108.800 -0.102 0.000 2.885 543 G HA2 0.441 4.392 3.960 -0.015 0.000 0.685 543 G HA3 0.441 4.392 3.960 -0.015 0.000 0.685 543 G C -0.787 174.020 174.900 -0.155 0.000 1.216 543 G CA -0.070 44.900 45.100 -0.216 0.000 0.790 543 G HN 1.738 nan 8.290 nan 0.000 0.631 544 V N -1.830 117.871 119.914 -0.356 0.000 3.147 544 V HA 0.956 5.067 4.120 -0.015 0.000 0.299 544 V C -0.053 175.917 176.094 -0.206 0.000 1.302 544 V CA -0.261 61.925 62.300 -0.190 0.000 1.015 544 V CB 1.636 33.307 31.823 -0.252 0.000 1.086 544 V HN 1.677 nan 8.190 nan 0.000 0.437 545 S N 2.824 118.506 115.700 -0.030 0.000 2.549 545 S HA 0.924 5.385 4.470 -0.015 0.000 0.297 545 S C -0.669 173.842 174.600 -0.148 0.000 1.115 545 S CA -0.642 57.518 58.200 -0.066 0.000 1.059 545 S CB 1.145 64.499 63.200 0.257 0.000 1.046 545 S HN 0.746 nan 8.310 nan 0.000 0.506 546 L N 1.692 122.714 121.223 -0.335 0.000 2.445 546 L HA 0.588 4.919 4.340 -0.015 0.000 0.262 546 L C -1.764 175.003 176.870 -0.172 0.000 0.974 546 L CA -0.568 54.179 54.840 -0.155 0.000 0.822 546 L CB 1.941 43.826 42.059 -0.289 0.000 1.339 546 L HN 0.672 nan 8.230 nan 0.000 0.409 547 W N 1.065 122.449 121.300 0.141 0.000 2.819 547 W HA 0.562 5.213 4.660 -0.015 0.000 0.337 547 W C -0.817 175.768 176.519 0.109 0.000 1.077 547 W CA -0.303 57.168 57.345 0.211 0.000 1.226 547 W CB 1.993 31.683 29.460 0.383 0.000 1.419 547 W HN 0.278 nan 8.180 nan 0.000 0.502 548 D N 2.024 122.621 120.400 0.327 0.000 2.490 548 D HA 0.581 5.212 4.640 -0.015 0.000 0.232 548 D C -1.708 174.751 176.300 0.264 0.000 1.053 548 D CA -0.791 53.338 54.000 0.216 0.000 0.914 548 D CB 2.791 43.654 40.800 0.105 0.000 1.431 548 D HN 0.203 nan 8.370 nan 0.000 0.483 549 L N 0.582 121.931 121.223 0.209 0.000 2.438 549 L HA 0.682 5.013 4.340 -0.015 0.000 0.270 549 L C -1.661 175.332 176.870 0.206 0.000 0.972 549 L CA -0.494 54.498 54.840 0.253 0.000 0.831 549 L CB 1.554 43.766 42.059 0.254 0.000 1.273 549 L HN 0.573 nan 8.230 nan 0.000 0.405 550 A N 4.802 127.743 122.820 0.200 0.000 2.356 550 A HA 0.830 5.141 4.320 -0.015 0.000 0.310 550 A C -1.179 176.387 177.584 -0.030 0.000 1.075 550 A CA -0.244 51.853 52.037 0.100 0.000 0.746 550 A CB 1.675 20.741 19.000 0.110 0.000 1.221 550 A HN 1.245 nan 8.150 nan 0.000 0.443 551 V N -0.627 119.188 119.914 -0.164 0.000 2.680 551 V HA 0.994 5.105 4.120 -0.015 0.000 0.309 551 V C -0.050 175.907 176.094 -0.229 0.000 1.052 551 V CA -0.342 61.695 62.300 -0.438 0.000 0.908 551 V CB 1.169 32.580 31.823 -0.686 0.000 1.001 551 V HN 1.881 nan 8.190 nan 0.000 0.431 552 A N 3.428 126.106 122.820 -0.237 0.000 2.435 552 A HA 0.907 5.218 4.320 -0.015 0.000 0.304 552 A C -1.662 175.868 177.584 -0.089 0.000 1.064 552 A CA -0.727 51.239 52.037 -0.119 0.000 0.727 552 A CB 1.895 20.825 19.000 -0.117 0.000 1.284 552 A HN 1.583 nan 8.150 nan 0.000 0.415 553 Y N 2.493 122.661 120.300 -0.220 0.000 2.396 553 Y HA 0.557 5.098 4.550 -0.014 0.000 0.332 553 Y C -2.668 173.099 175.900 -0.222 0.000 1.034 553 Y CA -2.130 55.772 58.100 -0.330 0.000 1.057 553 Y CB 2.921 41.111 38.460 -0.450 0.000 1.220 553 Y HN 0.475 nan 8.280 nan 0.000 0.440 554 P HA 0.095 nan 4.420 nan 0.000 0.266 554 P C 0.433 177.412 177.300 -0.535 0.000 1.586 554 P CA 0.236 63.029 63.100 -0.512 0.000 1.088 554 P CB 1.141 32.573 31.700 -0.447 0.000 1.584 555 V N 2.545 122.359 119.914 -0.166 0.000 2.295 555 V HA -0.121 3.991 4.120 -0.015 0.000 0.246 555 V C 1.732 177.824 176.094 -0.005 0.000 1.049 555 V CA 2.649 64.982 62.300 0.055 0.000 1.024 555 V CB -0.802 31.104 31.823 0.138 0.000 0.648 555 V HN 0.614 nan 8.190 nan 0.000 0.447 556 T N -3.786 110.752 114.554 -0.026 0.000 2.693 556 T HA 0.276 4.617 4.350 -0.015 0.000 0.278 556 T C 1.009 175.636 174.700 -0.120 0.000 0.994 556 T CA 0.244 62.321 62.100 -0.038 0.000 1.033 556 T CB 1.467 70.368 68.868 0.055 0.000 1.342 556 T HN 0.176 nan 8.240 nan 0.000 0.538 557 S N -0.360 115.234 115.700 -0.177 0.000 2.481 557 S HA -0.054 4.407 4.470 -0.015 0.000 0.231 557 S C 1.419 175.777 174.600 -0.403 0.000 0.996 557 S CA 0.480 58.495 58.200 -0.308 0.000 0.942 557 S CB -0.740 62.230 63.200 -0.384 0.000 0.768 557 S HN 0.761 nan 8.310 nan 0.000 0.520 558 H N -0.203 118.769 119.070 -0.164 0.000 2.553 558 H HA 0.407 4.954 4.556 -0.015 0.000 0.276 558 H C -0.085 175.061 175.328 -0.303 0.000 0.979 558 H CA 0.022 55.861 56.048 -0.347 0.000 1.268 558 H CB 0.246 29.617 29.762 -0.651 0.000 1.450 558 H HN 0.305 nan 8.280 nan 0.000 0.527 559 L N 2.102 123.320 121.223 -0.008 0.000 2.319 559 L HA 0.327 4.658 4.340 -0.015 0.000 0.281 559 L C -0.521 176.358 176.870 0.014 0.000 1.005 559 L CA -0.238 54.651 54.840 0.082 0.000 0.828 559 L CB 1.646 43.828 42.059 0.206 0.000 1.227 559 L HN -0.152 nan 8.230 nan 0.000 0.415 560 T N 4.083 118.643 114.554 0.009 0.000 2.859 560 T HA 0.734 5.075 4.350 -0.015 0.000 0.281 560 T C -0.695 174.028 174.700 0.038 0.000 1.005 560 T CA -0.449 61.640 62.100 -0.018 0.000 1.025 560 T CB 1.767 70.603 68.868 -0.052 0.000 0.977 560 T HN 0.325 nan 8.240 nan 0.000 0.458 561 V N 3.585 123.530 119.914 0.051 0.000 2.735 561 V HA 0.669 4.780 4.120 -0.015 0.000 0.310 561 V C -0.352 175.775 176.094 0.055 0.000 1.061 561 V CA -0.960 61.385 62.300 0.075 0.000 0.913 561 V CB 2.128 34.012 31.823 0.101 0.000 1.005 561 V HN 0.772 nan 8.190 nan 0.000 0.428 562 R N 1.734 122.268 120.500 0.056 0.000 2.698 562 R HA 0.765 5.096 4.340 -0.015 0.000 0.275 562 R C -0.492 175.841 176.300 0.056 0.000 1.001 562 R CA -0.768 55.352 56.100 0.034 0.000 0.896 562 R CB 2.523 32.838 30.300 0.025 0.000 1.218 562 R HN 0.909 nan 8.270 nan 0.000 0.462 563 G N 1.101 109.922 108.800 0.035 0.000 2.563 563 G HA2 0.581 4.532 3.960 -0.015 0.000 0.302 563 G HA3 0.581 4.532 3.960 -0.015 0.000 0.302 563 G C -1.502 173.439 174.900 0.069 0.000 1.301 563 G CA -0.452 44.689 45.100 0.068 0.000 0.965 563 G HN 0.373 nan 8.290 nan 0.000 0.480 564 K N 0.786 121.250 120.400 0.108 0.000 2.502 564 K HA 0.610 4.921 4.320 -0.015 0.000 0.257 564 K C -1.296 175.373 176.600 0.114 0.000 0.938 564 K CA -0.834 55.513 56.287 0.099 0.000 0.819 564 K CB 2.088 34.632 32.500 0.073 0.000 1.333 564 K HN 0.407 nan 8.250 nan 0.000 0.434 565 I N 3.055 123.676 120.570 0.084 0.000 2.420 565 I HA 0.351 4.512 4.170 -0.015 0.000 0.282 565 I C -0.224 175.876 176.117 -0.029 0.000 1.019 565 I CA -0.927 60.365 61.300 -0.014 0.000 1.130 565 I CB 1.669 39.669 38.000 0.000 0.000 1.262 565 I HN 0.602 nan 8.210 nan 0.000 0.454 566 A N 4.802 127.576 122.820 -0.077 0.000 2.310 566 A HA 0.444 4.755 4.320 -0.015 0.000 0.299 566 A C 0.691 178.247 177.584 -0.048 0.000 1.147 566 A CA -0.274 51.740 52.037 -0.038 0.000 0.818 566 A CB 0.460 19.431 19.000 -0.048 0.000 1.096 566 A HN 0.860 nan 8.150 nan 0.000 0.495 567 N N 0.328 119.042 118.700 0.023 0.000 2.641 567 N HA -0.156 4.575 4.740 -0.015 0.000 0.267 567 N C 0.220 175.754 175.510 0.040 0.000 1.087 567 N CA 0.765 53.854 53.050 0.065 0.000 0.731 567 N CB -1.043 37.478 38.487 0.057 0.000 0.886 567 N HN 0.826 nan 8.380 nan 0.000 0.547 568 L N 1.191 122.451 121.223 0.062 0.000 2.012 568 L HA 0.127 4.458 4.340 -0.015 0.000 0.210 568 L C 0.611 177.292 176.870 -0.315 0.000 1.073 568 L CA 1.811 56.562 54.840 -0.149 0.000 0.748 568 L CB -0.371 41.575 42.059 -0.188 0.000 0.891 568 L HN 0.356 nan 8.230 nan 0.000 0.431 569 F N -0.103 119.889 119.950 0.070 0.000 2.382 569 F HA 0.182 4.701 4.527 -0.013 0.000 0.331 569 F C 0.897 176.724 175.800 0.046 0.000 1.121 569 F CA -0.406 57.623 58.000 0.049 0.000 1.183 569 F CB 0.184 39.227 39.000 0.072 0.000 1.207 569 F HN -0.081 nan 8.300 nan 0.000 0.555 570 D N 2.180 122.685 120.400 0.176 0.000 2.896 570 D HA 0.047 4.678 4.640 -0.015 0.000 0.240 570 D C -0.435 175.928 176.300 0.105 0.000 1.193 570 D CA -0.403 53.648 54.000 0.085 0.000 0.983 570 D CB -0.383 40.443 40.800 0.043 0.000 1.074 570 D HN 0.177 nan 8.370 nan 0.000 0.496 571 K N 1.253 121.743 120.400 0.150 0.000 2.297 571 K HA 0.180 4.491 4.320 -0.015 0.000 0.286 571 K C -0.761 175.960 176.600 0.202 0.000 1.053 571 K CA -0.549 55.833 56.287 0.158 0.000 0.940 571 K CB 0.731 33.317 32.500 0.143 0.000 1.019 571 K HN -0.004 nan 8.250 nan 0.000 0.475 572 D N 4.163 124.653 120.400 0.150 0.000 2.280 572 D HA 0.245 4.876 4.640 -0.015 0.000 0.243 572 D C -1.205 175.210 176.300 0.192 0.000 1.129 572 D CA 0.059 54.123 54.000 0.106 0.000 0.848 572 D CB 0.104 40.917 40.800 0.022 0.000 1.107 572 D HN 0.497 nan 8.370 nan 0.000 0.471 573 Y N -0.214 120.054 120.300 -0.052 0.000 2.725 573 Y HA 0.628 5.169 4.550 -0.015 0.000 0.333 573 Y C -1.302 174.572 175.900 -0.043 0.000 1.242 573 Y CA -1.149 56.922 58.100 -0.049 0.000 1.059 573 Y CB 1.045 39.471 38.460 -0.056 0.000 1.306 573 Y HN 0.183 nan 8.280 nan 0.000 0.454 574 E N -0.191 119.962 120.200 -0.078 0.000 2.340 574 E HA 0.370 4.711 4.350 -0.015 0.000 0.273 574 E C -0.675 175.938 176.600 0.022 0.000 0.891 574 E CA -0.574 55.741 56.400 -0.143 0.000 0.757 574 E CB 2.482 32.146 29.700 -0.059 0.000 1.231 574 E HN 0.793 nan 8.360 nan 0.000 0.439 575 T N -2.648 111.909 114.554 0.004 0.000 2.990 575 T HA 0.222 4.563 4.350 -0.015 0.000 0.250 575 T C 0.383 175.117 174.700 0.056 0.000 1.041 575 T CA -0.032 62.100 62.100 0.053 0.000 1.010 575 T CB 0.261 69.164 68.868 0.058 0.000 1.003 575 T HN 0.151 nan 8.240 nan 0.000 0.499 576 V N 1.852 121.809 119.914 0.072 0.000 2.588 576 V HA 0.403 4.514 4.120 -0.015 0.000 0.304 576 V C -0.902 175.356 176.094 0.274 0.000 1.042 576 V CA -1.699 60.680 62.300 0.132 0.000 0.877 576 V CB 1.447 33.261 31.823 -0.014 0.000 0.996 576 V HN 0.434 nan 8.190 nan 0.000 0.425 577 Y N 3.878 124.296 120.300 0.196 0.000 2.802 577 Y HA 0.356 4.897 4.550 -0.014 0.000 0.333 577 Y C 1.350 177.430 175.900 0.299 0.000 1.244 577 Y CA 1.759 59.980 58.100 0.201 0.000 1.558 577 Y CB 0.382 38.943 38.460 0.168 0.000 1.233 577 Y HN 1.027 nan 8.280 nan 0.000 0.547 578 G N 3.809 112.404 108.800 -0.341 0.000 2.195 578 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.246 578 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.246 578 G C -0.483 174.260 174.900 -0.261 0.000 0.984 578 G CA 0.090 45.048 45.100 -0.236 0.000 0.633 578 G HN 0.626 nan 8.290 nan 0.000 0.525 579 Y N 1.029 121.300 120.300 -0.049 0.000 2.353 579 Y HA 0.660 5.201 4.550 -0.015 0.000 0.340 579 Y C 0.628 176.493 175.900 -0.057 0.000 0.972 579 Y CA -1.031 57.054 58.100 -0.026 0.000 1.157 579 Y CB 1.479 39.930 38.460 -0.014 0.000 1.157 579 Y HN 0.161 nan 8.280 nan 0.000 0.495 580 Q N 2.459 122.297 119.800 0.065 0.000 2.337 580 Q HA 0.191 4.522 4.340 -0.015 0.000 0.270 580 Q C 0.137 176.165 176.000 0.046 0.000 1.002 580 Q CA -0.140 55.672 55.803 0.015 0.000 0.888 580 Q CB 0.677 29.458 28.738 0.072 0.000 1.222 580 Q HN 0.784 nan 8.270 nan 0.000 0.400 581 T N -0.007 114.405 114.554 -0.238 0.000 2.862 581 T HA 0.639 4.980 4.350 -0.015 0.000 0.276 581 T C 1.170 175.574 174.700 -0.494 0.000 0.974 581 T CA -0.324 61.586 62.100 -0.316 0.000 0.966 581 T CB 1.015 69.456 68.868 -0.711 0.000 1.072 581 T HN 0.599 nan 8.240 nan 0.000 0.538 582 A N 1.060 123.653 122.820 -0.378 0.000 1.896 582 A HA 0.323 4.634 4.320 -0.015 0.000 0.220 582 A C 1.776 179.115 177.584 -0.409 0.000 1.206 582 A CA 2.037 53.806 52.037 -0.446 0.000 0.647 582 A CB -1.869 17.062 19.000 -0.115 0.000 0.828 582 A HN 2.415 nan 8.150 nan 0.000 0.455 583 G N -1.900 106.780 108.800 -0.201 0.000 2.741 583 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.222 583 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.222 583 G C -0.032 174.804 174.900 -0.107 0.000 1.364 583 G CA 0.063 45.091 45.100 -0.121 0.000 0.866 583 G HN 0.859 nan 8.290 nan 0.000 0.555 584 R N 0.900 121.334 120.500 -0.111 0.000 2.401 584 R HA 0.389 4.720 4.340 -0.015 0.000 0.299 584 R C -0.080 176.052 176.300 -0.280 0.000 1.064 584 R CA 0.489 56.473 56.100 -0.194 0.000 1.000 584 R CB 0.049 30.223 30.300 -0.211 0.000 0.973 584 R HN 0.567 nan 8.270 nan 0.000 0.438 585 E N 3.130 123.127 120.200 -0.339 0.000 2.293 585 E HA 0.226 4.567 4.350 -0.015 0.000 0.270 585 E C -1.499 174.865 176.600 -0.392 0.000 0.879 585 E CA -0.735 55.487 56.400 -0.297 0.000 0.756 585 E CB 1.820 31.445 29.700 -0.124 0.000 1.208 585 E HN 0.452 nan 8.360 nan 0.000 0.428 586 Y N 0.308 120.632 120.300 0.039 0.000 2.420 586 Y HA 0.529 5.073 4.550 -0.011 0.000 0.334 586 Y C 0.449 176.395 175.900 0.076 0.000 1.094 586 Y CA -0.559 57.573 58.100 0.054 0.000 1.126 586 Y CB 2.237 40.733 38.460 0.060 0.000 1.217 586 Y HN 0.288 nan 8.280 nan 0.000 0.462 587 T N 3.815 118.514 114.554 0.242 0.000 2.916 587 T HA 0.583 4.924 4.350 -0.015 0.000 0.305 587 T C -1.815 173.010 174.700 0.208 0.000 1.119 587 T CA -0.706 61.522 62.100 0.214 0.000 1.008 587 T CB 1.103 70.037 68.868 0.110 0.000 1.129 587 T HN 0.573 nan 8.240 nan 0.000 0.480 588 L N 3.242 124.604 121.223 0.232 0.000 2.476 588 L HA 0.754 5.085 4.340 -0.015 0.000 0.269 588 L C -0.805 176.190 176.870 0.208 0.000 0.965 588 L CA -0.266 54.687 54.840 0.188 0.000 0.845 588 L CB 1.535 43.694 42.059 0.166 0.000 1.259 588 L HN 0.872 nan 8.230 nan 0.000 0.403 589 S N 2.460 118.256 115.700 0.160 0.000 2.685 589 S HA 1.003 5.465 4.470 -0.015 0.000 0.282 589 S C -0.513 174.164 174.600 0.129 0.000 1.159 589 S CA -0.452 57.841 58.200 0.154 0.000 0.833 589 S CB 2.098 65.380 63.200 0.136 0.000 1.151 589 S HN 0.851 nan 8.310 nan 0.000 0.485 590 G N -0.411 108.466 108.800 0.129 0.000 2.704 590 G HA2 0.624 4.575 3.960 -0.015 0.000 0.293 590 G HA3 0.624 4.575 3.960 -0.015 0.000 0.293 590 G C -1.642 173.331 174.900 0.123 0.000 1.421 590 G CA -0.729 44.445 45.100 0.123 0.000 0.870 590 G HN 0.792 nan 8.290 nan 0.000 0.492 591 S N -0.336 115.437 115.700 0.121 0.000 2.736 591 S HA 0.361 4.822 4.470 -0.015 0.000 0.285 591 S C -1.640 173.068 174.600 0.180 0.000 1.163 591 S CA -0.457 57.821 58.200 0.129 0.000 1.025 591 S CB 1.273 64.512 63.200 0.065 0.000 1.030 591 S HN 0.583 nan 8.310 nan 0.000 0.486 592 Y N 3.074 123.444 120.300 0.116 0.000 2.404 592 Y HA 0.427 4.968 4.550 -0.014 0.000 0.344 592 Y C 0.318 176.366 175.900 0.246 0.000 0.970 592 Y CA 0.032 58.225 58.100 0.155 0.000 1.180 592 Y CB 0.543 39.069 38.460 0.110 0.000 1.138 592 Y HN 0.501 nan 8.280 nan 0.000 0.510 593 T N 7.267 121.754 114.554 -0.110 0.000 2.928 593 T HA 0.586 4.928 4.350 -0.015 0.000 0.284 593 T C -1.089 173.645 174.700 0.056 0.000 1.008 593 T CA -0.136 61.963 62.100 -0.001 0.000 1.057 593 T CB 0.750 69.594 68.868 -0.040 0.000 1.018 593 T HN 0.550 nan 8.240 nan 0.000 0.493 594 F N 0.000 119.888 119.950 -0.103 0.000 2.286 594 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 594 F CA 0.000 57.965 58.000 -0.059 0.000 1.383 594 F CB 0.000 38.943 39.000 -0.095 0.000 1.145 594 F HN 0.000 nan 8.300 nan 0.000 0.574