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 2qvv_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHAAK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.532 175.510 0.036 0.000 1.280 9 N CA 0.000 53.067 53.050 0.028 0.000 0.885 9 N CB 0.000 38.505 38.487 0.030 0.000 1.341 10 I N 1.704 122.296 120.570 0.038 0.000 2.634 10 I HA 0.223 4.393 4.170 0.000 0.000 0.284 10 I C -0.518 175.642 176.117 0.071 0.000 1.124 10 I CA -0.092 61.237 61.300 0.047 0.000 1.417 10 I CB 0.659 38.685 38.000 0.043 0.000 1.396 10 I HN 0.063 nan 8.210 nan 0.000 0.571 11 V N 6.459 126.429 119.914 0.092 0.000 2.487 11 V HA 0.348 4.468 4.120 0.000 0.000 0.298 11 V C 0.228 176.443 176.094 0.202 0.000 1.028 11 V CA -0.544 61.844 62.300 0.147 0.000 0.860 11 V CB 1.744 33.672 31.823 0.176 0.000 0.991 11 V HN 0.880 nan 8.190 nan 0.000 0.427 12 T N 1.814 116.496 114.554 0.213 0.000 2.912 12 T HA 0.470 4.820 4.350 0.000 0.000 0.280 12 T C 0.925 175.802 174.700 0.294 0.000 0.989 12 T CA -0.518 61.726 62.100 0.240 0.000 0.995 12 T CB 1.521 70.481 68.868 0.153 0.000 1.077 12 T HN 0.332 nan 8.240 nan 0.000 0.531 13 L N 1.203 122.541 121.223 0.191 0.000 2.046 13 L HA 0.006 4.346 4.340 0.000 0.000 0.208 13 L C 2.572 179.441 176.870 -0.001 0.000 1.077 13 L CA 2.163 56.908 54.840 -0.159 0.000 0.747 13 L CB -1.541 40.247 42.059 -0.451 0.000 0.896 13 L HN 0.961 nan 8.230 nan 0.000 0.432 14 T N -0.320 114.259 114.554 0.043 0.000 2.684 14 T HA -0.268 4.082 4.350 0.000 0.000 0.267 14 T C 2.001 176.740 174.700 0.066 0.000 1.036 14 T CA 1.890 64.013 62.100 0.037 0.000 1.148 14 T CB -0.323 68.569 68.868 0.040 0.000 0.863 14 T HN 0.390 nan 8.240 nan 0.000 0.436 15 R N -0.294 120.271 120.500 0.108 0.000 2.115 15 R HA -0.030 4.310 4.340 0.000 0.000 0.230 15 R C 2.240 178.619 176.300 0.133 0.000 1.111 15 R CA 1.052 57.215 56.100 0.105 0.000 0.976 15 R CB -0.391 29.979 30.300 0.116 0.000 0.870 15 R HN 0.425 nan 8.270 nan 0.000 0.445 16 F N 0.567 120.559 119.950 0.071 0.000 2.113 16 F HA -0.138 4.389 4.527 0.000 0.000 0.297 16 F C 1.878 177.698 175.800 0.032 0.000 1.103 16 F CA 1.360 59.420 58.000 0.099 0.000 1.248 16 F CB -0.298 38.852 39.000 0.250 0.000 0.999 16 F HN -0.211 nan 8.300 nan 0.000 0.475 17 V N 0.486 120.508 119.914 0.179 0.000 2.343 17 V HA -0.325 3.795 4.120 0.000 0.000 0.247 17 V C 2.355 178.415 176.094 -0.057 0.000 1.051 17 V CA 2.034 64.356 62.300 0.037 0.000 1.036 17 V CB -0.659 31.169 31.823 0.008 0.000 0.654 17 V HN 0.472 nan 8.190 nan 0.000 0.451 18 M N 0.042 119.623 119.600 -0.032 0.000 2.067 18 M HA -0.143 4.337 4.480 0.000 0.000 0.260 18 M C 2.040 178.298 176.300 -0.069 0.000 1.069 18 M CA 1.816 57.092 55.300 -0.039 0.000 1.117 18 M CB -0.623 31.969 32.600 -0.014 0.000 1.334 18 M HN 0.205 nan 8.290 nan 0.000 0.407 19 E N 0.131 120.272 120.200 -0.098 0.000 2.077 19 E HA -0.171 4.179 4.350 0.000 0.000 0.193 19 E C 2.030 178.530 176.600 -0.168 0.000 0.989 19 E CA 1.183 57.510 56.400 -0.123 0.000 0.800 19 E CB -0.487 29.134 29.700 -0.132 0.000 0.746 19 E HN 0.561 nan 8.360 nan 0.000 0.452 20 E N -0.028 120.010 120.200 -0.270 0.000 2.153 20 E HA -0.116 4.234 4.350 0.000 0.000 0.194 20 E C 2.084 178.611 176.600 -0.122 0.000 0.988 20 E CA 1.045 57.297 56.400 -0.247 0.000 0.811 20 E CB -0.406 29.090 29.700 -0.339 0.000 0.746 20 E HN 0.346 nan 8.360 nan 0.000 0.466 21 G N 1.258 110.001 108.800 -0.095 0.000 2.408 21 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 21 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 21 G C 1.692 176.571 174.900 -0.036 0.000 1.150 21 G CA 0.327 45.397 45.100 -0.049 0.000 0.776 21 G HN 0.173 nan 8.290 nan 0.000 0.542 22 R N 0.555 121.028 120.500 -0.045 0.000 2.066 22 R HA 0.016 4.356 4.340 0.000 0.000 0.232 22 R C 2.515 178.797 176.300 -0.030 0.000 1.131 22 R CA 1.203 57.284 56.100 -0.032 0.000 0.955 22 R CB -0.330 29.950 30.300 -0.033 0.000 0.851 22 R HN 0.261 nan 8.270 nan 0.000 0.432 23 K N 0.496 120.870 120.400 -0.044 0.000 2.281 23 K HA -0.071 4.249 4.320 0.000 0.000 0.203 23 K C 1.722 178.308 176.600 -0.023 0.000 1.046 23 K CA 1.252 57.517 56.287 -0.036 0.000 0.938 23 K CB 0.022 32.491 32.500 -0.052 0.000 0.737 23 K HN 0.164 nan 8.250 nan 0.000 0.458 24 A N 0.800 123.607 122.820 -0.020 0.000 2.308 24 A HA 0.070 4.390 4.320 0.000 0.000 0.217 24 A C 0.162 177.749 177.584 0.006 0.000 1.216 24 A CA -0.204 51.831 52.037 -0.003 0.000 0.864 24 A CB -0.074 18.928 19.000 0.003 0.000 0.902 24 A HN 0.270 nan 8.150 nan 0.000 0.499 25 R N -0.819 119.681 120.500 -0.000 0.000 3.405 25 R HA -0.175 4.165 4.340 0.000 0.000 0.258 25 R C 0.631 176.939 176.300 0.014 0.000 1.030 25 R CA 0.307 56.409 56.100 0.004 0.000 0.691 25 R CB -2.269 28.034 30.300 0.005 0.000 1.093 25 R HN 0.605 nan 8.270 nan 0.000 0.448 26 G N -0.419 108.392 108.800 0.018 0.000 2.476 26 G HA2 0.254 4.215 3.960 0.000 0.000 0.286 26 G HA3 0.254 4.215 3.960 0.000 0.000 0.286 26 G C 1.273 176.191 174.900 0.031 0.000 1.177 26 G CA 0.012 45.133 45.100 0.036 0.000 0.870 26 G HN 0.242 nan 8.290 nan 0.000 0.528 27 T N -2.252 112.326 114.554 0.040 0.000 2.788 27 T HA 0.191 4.541 4.350 0.000 0.000 0.268 27 T C 1.773 176.492 174.700 0.031 0.000 1.044 27 T CA 1.722 63.840 62.100 0.031 0.000 1.139 27 T CB -0.133 68.755 68.868 0.033 0.000 0.867 27 T HN 1.983 nan 8.240 nan 0.000 0.454 28 G N 0.098 108.927 108.800 0.048 0.000 2.485 28 G HA2 -0.144 3.816 3.960 0.000 0.000 0.181 28 G HA3 -0.144 3.816 3.960 0.000 0.000 0.181 28 G C 0.759 175.693 174.900 0.058 0.000 0.999 28 G CA 0.357 45.478 45.100 0.036 0.000 0.721 28 G HN 0.467 nan 8.290 nan 0.000 0.486 29 E N -0.465 119.803 120.200 0.112 0.000 2.085 29 E HA -0.156 4.194 4.350 0.000 0.000 0.194 29 E C 2.381 179.062 176.600 0.135 0.000 0.994 29 E CA 1.712 58.214 56.400 0.170 0.000 0.801 29 E CB -0.135 29.726 29.700 0.269 0.000 0.743 29 E HN 0.493 nan 8.360 nan 0.000 0.453 30 M N 0.493 120.161 119.600 0.114 0.000 2.080 30 M HA -0.154 4.326 4.480 0.000 0.000 0.260 30 M C 2.146 178.372 176.300 -0.122 0.000 1.068 30 M CA 1.759 56.961 55.300 -0.162 0.000 1.109 30 M CB -0.396 32.115 32.600 -0.148 0.000 1.342 30 M HN -0.078 nan 8.290 nan 0.000 0.405 31 T N -0.311 114.212 114.554 -0.052 0.000 2.788 31 T HA -0.184 4.166 4.350 0.000 0.000 0.268 31 T C 1.716 176.384 174.700 -0.053 0.000 1.044 31 T CA 1.695 63.763 62.100 -0.053 0.000 1.139 31 T CB -0.243 68.607 68.868 -0.030 0.000 0.867 31 T HN 0.420 nan 8.240 nan 0.000 0.454 32 Q N 0.383 120.168 119.800 -0.026 0.000 2.123 32 Q HA 0.057 4.397 4.340 0.000 0.000 0.199 32 Q C 2.066 178.042 176.000 -0.040 0.000 0.966 32 Q CA 0.859 56.653 55.803 -0.016 0.000 0.845 32 Q CB -0.562 28.191 28.738 0.024 0.000 0.907 32 Q HN 0.404 nan 8.270 nan 0.000 0.439 33 L N -0.417 120.770 121.223 -0.061 0.000 2.017 33 L HA -0.092 4.248 4.340 0.000 0.000 0.208 33 L C 1.825 178.582 176.870 -0.188 0.000 1.073 33 L CA 1.711 56.483 54.840 -0.115 0.000 0.745 33 L CB -0.530 41.430 42.059 -0.165 0.000 0.894 33 L HN 0.321 nan 8.230 nan 0.000 0.432 34 L N -0.476 120.626 121.223 -0.201 0.000 2.141 34 L HA -0.162 4.178 4.340 0.000 0.000 0.209 34 L C 2.282 179.027 176.870 -0.209 0.000 1.094 34 L CA 0.793 55.487 54.840 -0.244 0.000 0.763 34 L CB -0.754 41.185 42.059 -0.200 0.000 0.908 34 L HN 0.367 nan 8.230 nan 0.000 0.437 35 N N -0.341 118.277 118.700 -0.137 0.000 2.120 35 N HA -0.136 4.604 4.740 0.000 0.000 0.188 35 N C 2.041 177.493 175.510 -0.098 0.000 1.024 35 N CA 1.476 54.467 53.050 -0.098 0.000 0.852 35 N CB -0.204 38.249 38.487 -0.056 0.000 1.003 35 N HN 0.165 nan 8.380 nan 0.000 0.424 36 S N 1.105 116.742 115.700 -0.104 0.000 2.368 36 S HA -0.065 4.406 4.470 0.000 0.000 0.225 36 S C 1.918 176.428 174.600 -0.150 0.000 1.030 36 S CA 0.429 58.569 58.200 -0.099 0.000 0.999 36 S CB -0.264 62.885 63.200 -0.085 0.000 0.844 36 S HN 0.184 nan 8.310 nan 0.000 0.459 37 L N 1.554 122.636 121.223 -0.234 0.000 2.046 37 L HA -0.092 4.248 4.340 0.000 0.000 0.208 37 L C 2.560 179.287 176.870 -0.238 0.000 1.077 37 L CA 1.608 56.254 54.840 -0.323 0.000 0.747 37 L CB -1.051 40.675 42.059 -0.556 0.000 0.896 37 L HN 0.516 nan 8.230 nan 0.000 0.432 38 C N -1.034 118.139 119.300 -0.213 0.000 2.398 38 C HA -0.223 4.238 4.460 0.000 0.000 0.276 38 C C 2.722 177.751 174.990 0.065 0.000 1.222 38 C CA 1.837 60.796 59.018 -0.098 0.000 1.746 38 C CB -1.163 26.526 27.740 -0.084 0.000 2.039 38 C HN 0.659 nan 8.230 nan 0.000 0.470 39 T N 0.904 115.460 114.554 0.005 0.000 2.746 39 T HA -0.060 4.290 4.350 0.000 0.000 0.267 39 T C 2.151 176.857 174.700 0.009 0.000 1.039 39 T CA 1.832 63.941 62.100 0.016 0.000 1.142 39 T CB -0.584 68.277 68.868 -0.013 0.000 0.866 39 T HN 0.752 nan 8.240 nan 0.000 0.444 40 A N 0.882 123.682 122.820 -0.032 0.000 1.902 40 A HA -0.039 4.281 4.320 0.000 0.000 0.217 40 A C 2.575 180.171 177.584 0.020 0.000 1.181 40 A CA 1.263 53.276 52.037 -0.040 0.000 0.623 40 A CB -1.001 17.934 19.000 -0.109 0.000 0.818 40 A HN 0.351 nan 8.150 nan 0.000 0.443 41 V N 0.186 120.142 119.914 0.070 0.000 2.407 41 V HA -0.270 3.850 4.120 0.000 0.000 0.248 41 V C 2.455 178.700 176.094 0.252 0.000 1.055 41 V CA 2.346 64.776 62.300 0.216 0.000 1.049 41 V CB -0.612 31.351 31.823 0.234 0.000 0.662 41 V HN 0.544 nan 8.190 nan 0.000 0.455 42 K N 0.017 120.536 120.400 0.198 0.000 2.097 42 K HA -0.071 4.250 4.320 0.000 0.000 0.205 42 K C 2.286 178.894 176.600 0.013 0.000 1.050 42 K CA 1.350 57.687 56.287 0.085 0.000 0.938 42 K CB -0.339 32.176 32.500 0.025 0.000 0.718 42 K HN 0.475 nan 8.250 nan 0.000 0.442 43 A N 1.359 124.181 122.820 0.005 0.000 1.930 43 A HA -0.110 4.210 4.320 0.000 0.000 0.217 43 A C 2.073 179.618 177.584 -0.065 0.000 1.175 43 A CA 1.150 53.169 52.037 -0.029 0.000 0.627 43 A CB -0.466 18.518 19.000 -0.026 0.000 0.815 43 A HN 0.150 nan 8.150 nan 0.000 0.443 44 I N -1.049 119.475 120.570 -0.076 0.000 2.252 44 I HA -0.185 3.985 4.170 0.000 0.000 0.245 44 I C 2.810 178.701 176.117 -0.377 0.000 1.102 44 I CA 1.346 62.532 61.300 -0.191 0.000 1.385 44 I CB -0.296 37.609 38.000 -0.158 0.000 1.064 44 I HN 0.384 nan 8.210 nan 0.000 0.414 45 S N 0.294 115.792 115.700 -0.337 0.000 2.359 45 S HA -0.225 4.245 4.470 0.000 0.000 0.224 45 S C 2.106 176.599 174.600 -0.179 0.000 1.035 45 S CA 2.425 60.433 58.200 -0.320 0.000 1.018 45 S CB -0.369 62.853 63.200 0.036 0.000 0.876 45 S HN 0.428 nan 8.310 nan 0.000 0.448 46 T N 1.857 116.346 114.554 -0.108 0.000 2.788 46 T HA -0.012 4.338 4.350 0.000 0.000 0.268 46 T C 2.019 176.673 174.700 -0.076 0.000 1.044 46 T CA 1.348 63.404 62.100 -0.073 0.000 1.139 46 T CB -0.644 68.193 68.868 -0.052 0.000 0.867 46 T HN 0.535 nan 8.240 nan 0.000 0.454 47 A N 0.829 123.589 122.820 -0.099 0.000 1.898 47 A HA -0.011 4.309 4.320 0.000 0.000 0.216 47 A C 2.570 180.099 177.584 -0.091 0.000 1.181 47 A CA 1.144 53.133 52.037 -0.080 0.000 0.620 47 A CB -0.929 18.021 19.000 -0.083 0.000 0.819 47 A HN 0.351 nan 8.150 nan 0.000 0.442 48 V N -0.116 119.700 119.914 -0.163 0.000 2.407 48 V HA -0.213 3.908 4.120 0.000 0.000 0.248 48 V C 2.469 178.519 176.094 -0.073 0.000 1.055 48 V CA 2.166 64.377 62.300 -0.148 0.000 1.049 48 V CB -0.772 30.875 31.823 -0.294 0.000 0.662 48 V HN 0.443 nan 8.190 nan 0.000 0.455 49 R N 0.123 120.582 120.500 -0.067 0.000 2.339 49 R HA 0.066 4.406 4.340 0.000 0.000 0.199 49 R C 0.751 177.039 176.300 -0.020 0.000 1.018 49 R CA 0.091 56.174 56.100 -0.029 0.000 1.036 49 R CB -0.295 29.991 30.300 -0.023 0.000 0.899 49 R HN 0.288 nan 8.270 nan 0.000 0.473 50 K N -1.672 118.716 120.400 -0.020 0.000 3.192 50 K HA -0.170 4.150 4.320 0.000 0.000 0.278 50 K C -0.546 176.058 176.600 0.007 0.000 1.164 50 K CA 0.923 57.209 56.287 -0.001 0.000 0.816 50 K CB -2.515 29.986 32.500 0.002 0.000 1.256 50 K HN 0.332 nan 8.250 nan 0.000 0.497 51 A N 0.166 122.987 122.820 0.001 0.000 2.488 51 A HA 0.479 4.800 4.320 0.000 0.000 0.249 51 A C 1.558 179.166 177.584 0.041 0.000 1.083 51 A CA 1.157 53.202 52.037 0.012 0.000 0.768 51 A CB 0.129 19.130 19.000 0.001 0.000 1.017 51 A HN 1.207 nan 8.150 nan 0.000 0.496 52 G N 1.685 110.526 108.800 0.068 0.000 2.159 52 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 52 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 52 G C 0.748 175.737 174.900 0.149 0.000 0.977 52 G CA 0.579 45.766 45.100 0.145 0.000 0.652 52 G HN 1.323 nan 8.290 nan 0.000 0.531 53 I N 1.174 121.803 120.570 0.098 0.000 2.567 53 I HA 0.227 4.397 4.170 0.000 0.000 0.257 53 I C 2.700 178.928 176.117 0.184 0.000 1.184 53 I CA 2.183 63.568 61.300 0.141 0.000 1.451 53 I CB -0.360 37.698 38.000 0.097 0.000 1.089 53 I HN 0.495 nan 8.210 nan 0.000 0.441 54 A N -0.419 122.440 122.820 0.065 0.000 1.978 54 A HA -0.255 4.065 4.320 0.000 0.000 0.220 54 A C 2.211 179.798 177.584 0.006 0.000 1.170 54 A CA 1.786 53.825 52.037 0.003 0.000 0.636 54 A CB -1.035 17.892 19.000 -0.121 0.000 0.810 54 A HN 0.595 nan 8.150 nan 0.000 0.448 55 H N -1.428 117.692 119.070 0.083 0.000 2.423 55 H HA -0.069 4.486 4.556 -0.001 0.000 0.297 55 H C 1.973 177.332 175.328 0.050 0.000 1.075 55 H CA 1.689 57.770 56.048 0.055 0.000 1.342 55 H CB -0.155 29.624 29.762 0.030 0.000 1.395 55 H HN 0.451 nan 8.280 nan 0.000 0.530 56 L N 0.213 121.545 121.223 0.181 0.000 2.291 56 L HA -0.122 4.218 4.340 0.000 0.000 0.214 56 L C 0.816 177.619 176.870 -0.111 0.000 1.120 56 L CA 1.248 56.109 54.840 0.036 0.000 0.799 56 L CB -0.284 41.793 42.059 0.029 0.000 0.925 56 L HN 0.057 nan 8.230 nan 0.000 0.446 57 Y N -0.012 120.295 120.300 0.012 0.000 2.645 57 Y HA 0.442 4.993 4.550 0.002 0.000 0.307 57 Y C 1.589 177.484 175.900 -0.008 0.000 1.151 57 Y CA -0.170 57.929 58.100 -0.002 0.000 1.291 57 Y CB -0.229 38.224 38.460 -0.012 0.000 1.135 57 Y HN 0.183 nan 8.280 nan 0.000 0.523 58 G N 0.811 109.651 108.800 0.067 0.000 2.221 58 G HA2 -0.353 3.607 3.960 0.000 0.000 0.265 58 G HA3 -0.353 3.607 3.960 0.000 0.000 0.265 58 G C 1.194 176.113 174.900 0.032 0.000 1.041 58 G CA 0.641 45.767 45.100 0.045 0.000 0.807 58 G HN 0.619 nan 8.290 nan 0.000 0.502 59 I N -0.578 119.992 120.570 -0.001 0.000 2.361 59 I HA 0.105 4.275 4.170 0.000 0.000 0.251 59 I C 2.245 178.346 176.117 -0.028 0.000 1.133 59 I CA 1.961 63.230 61.300 -0.051 0.000 1.413 59 I CB 0.029 37.930 38.000 -0.166 0.000 1.073 59 I HN 0.430 nan 8.210 nan 0.000 0.424 60 A N 0.375 123.206 122.820 0.019 0.000 2.545 60 A HA 0.539 4.859 4.320 0.000 0.000 0.277 60 A C 0.948 178.565 177.584 0.054 0.000 1.301 60 A CA 0.326 52.400 52.037 0.061 0.000 0.935 60 A CB -0.669 18.424 19.000 0.153 0.000 1.093 60 A HN 0.625 nan 8.150 nan 0.000 0.519 61 G N -0.267 108.556 108.800 0.038 0.000 2.525 61 G HA2 -0.128 3.832 3.960 0.000 0.000 0.248 61 G HA3 -0.128 3.832 3.960 0.000 0.000 0.248 61 G C 0.052 174.971 174.900 0.031 0.000 1.238 61 G CA 0.014 45.131 45.100 0.028 0.000 0.926 61 G HN 1.026 nan 8.290 nan 0.000 0.574 62 S N -0.193 115.520 115.700 0.021 0.000 2.359 62 S HA 0.550 5.020 4.470 0.000 0.000 0.148 62 S C 0.667 175.274 174.600 0.010 0.000 1.610 62 S CA 0.519 58.728 58.200 0.015 0.000 1.274 62 S CB 1.113 64.315 63.200 0.003 0.000 1.380 62 S HN 0.857 nan 8.310 nan 0.000 0.380 63 T N 1.646 116.209 114.554 0.015 0.000 3.023 63 T HA -0.008 4.342 4.350 0.000 0.000 0.249 63 T C 1.743 176.445 174.700 0.004 0.000 1.050 63 T CA 0.726 62.832 62.100 0.009 0.000 1.088 63 T CB 0.045 68.920 68.868 0.012 0.000 0.946 63 T HN 0.649 nan 8.240 nan 0.000 0.480 64 N N 1.628 120.331 118.700 0.004 0.000 2.187 64 N HA -0.001 4.739 4.740 0.000 0.000 0.190 64 N C 0.463 175.967 175.510 -0.010 0.000 1.052 64 N CA 0.177 53.223 53.050 -0.007 0.000 0.863 64 N CB -1.034 37.443 38.487 -0.017 0.000 1.041 64 N HN 0.044 nan 8.380 nan 0.000 0.447 65 V N 1.819 121.728 119.914 -0.010 0.000 2.441 65 V HA -0.014 4.106 4.120 0.000 0.000 0.279 65 V C 1.034 177.122 176.094 -0.011 0.000 0.990 65 V CA 1.022 63.314 62.300 -0.013 0.000 1.116 65 V CB -0.314 31.501 31.823 -0.013 0.000 0.977 65 V HN 0.732 nan 8.190 nan 0.000 0.470 66 T N 1.012 115.559 114.554 -0.011 0.000 3.105 66 T HA 0.519 4.870 4.350 0.000 0.000 0.253 66 T C 0.607 175.300 174.700 -0.011 0.000 1.047 66 T CA 0.308 62.402 62.100 -0.010 0.000 0.944 66 T CB 0.455 69.318 68.868 -0.008 0.000 1.016 66 T HN 0.924 nan 8.240 nan 0.000 0.544 67 G N 0.063 108.855 108.800 -0.013 0.000 2.548 67 G HA2 0.483 4.443 3.960 0.000 0.000 0.301 67 G HA3 0.483 4.443 3.960 0.000 0.000 0.301 67 G C -2.107 172.784 174.900 -0.016 0.000 1.349 67 G CA -0.937 44.155 45.100 -0.013 0.000 0.792 67 G HN 0.070 nan 8.290 nan 0.000 0.481 68 D N 0.004 120.395 120.400 -0.015 0.000 2.533 68 D HA 0.257 4.897 4.640 0.000 0.000 0.236 68 D C 0.688 176.978 176.300 -0.016 0.000 1.137 68 D CA 0.875 54.865 54.000 -0.017 0.000 0.867 68 D CB 1.690 42.481 40.800 -0.014 0.000 1.170 68 D HN 0.557 nan 8.370 nan 0.000 0.474 69 Q N 0.838 120.627 119.800 -0.018 0.000 1.752 69 Q HA 0.056 4.396 4.340 0.000 0.000 0.169 69 Q C -0.910 175.080 176.000 -0.017 0.000 0.747 69 Q CA 0.013 55.805 55.803 -0.017 0.000 0.814 69 Q CB 0.656 29.383 28.738 -0.019 0.000 1.218 69 Q HN 0.232 nan 8.270 nan 0.000 0.384 70 V N 3.211 123.113 119.914 -0.020 0.000 2.055 70 V HA 0.158 4.278 4.120 0.000 0.000 0.248 70 V C 0.111 176.198 176.094 -0.012 0.000 1.476 70 V CA 0.417 62.705 62.300 -0.020 0.000 1.417 70 V CB -0.447 31.356 31.823 -0.034 0.000 1.465 70 V HN 0.138 nan 8.190 nan 0.000 0.502 71 K N 2.675 123.070 120.400 -0.008 0.000 2.401 71 K HA 0.221 4.541 4.320 0.000 0.000 0.278 71 K C 0.449 177.049 176.600 0.001 0.000 1.018 71 K CA -0.430 55.855 56.287 -0.004 0.000 0.981 71 K CB 0.648 33.146 32.500 -0.004 0.000 0.933 71 K HN 0.291 nan 8.250 nan 0.000 0.477 72 K N 2.687 123.089 120.400 0.003 0.000 2.258 72 K HA 0.036 4.356 4.320 0.000 0.000 0.264 72 K C 1.459 178.063 176.600 0.007 0.000 1.007 72 K CA 0.115 56.407 56.287 0.008 0.000 0.941 72 K CB 0.586 33.092 32.500 0.010 0.000 0.966 72 K HN 0.549 nan 8.250 nan 0.000 0.480 73 L N 1.451 122.678 121.223 0.007 0.000 2.079 73 L HA -0.276 4.064 4.340 0.000 0.000 0.210 73 L C 2.021 178.895 176.870 0.008 0.000 1.081 73 L CA 1.646 56.486 54.840 -0.001 0.000 0.752 73 L CB -0.367 41.688 42.059 -0.005 0.000 0.896 73 L HN 0.729 nan 8.230 nan 0.000 0.433 74 D N -0.472 119.940 120.400 0.019 0.000 2.144 74 D HA -0.146 4.495 4.640 0.000 0.000 0.200 74 D C 2.050 178.368 176.300 0.029 0.000 0.978 74 D CA 1.181 55.199 54.000 0.030 0.000 0.833 74 D CB -0.547 40.270 40.800 0.028 0.000 0.961 74 D HN 0.216 nan 8.370 nan 0.000 0.470 75 V N 0.787 120.713 119.914 0.019 0.000 2.379 75 V HA -0.174 3.946 4.120 0.000 0.000 0.245 75 V C 2.595 178.700 176.094 0.020 0.000 1.044 75 V CA 1.152 63.463 62.300 0.019 0.000 1.036 75 V CB -0.566 31.263 31.823 0.010 0.000 0.664 75 V HN 0.153 nan 8.190 nan 0.000 0.453 76 L N 0.204 121.434 121.223 0.010 0.000 2.046 76 L HA -0.099 4.241 4.340 0.000 0.000 0.208 76 L C 2.461 179.334 176.870 0.004 0.000 1.077 76 L CA 2.098 56.939 54.840 0.002 0.000 0.747 76 L CB -0.814 41.240 42.059 -0.010 0.000 0.896 76 L HN 0.264 nan 8.230 nan 0.000 0.432 77 S N -0.056 115.651 115.700 0.012 0.000 2.382 77 S HA -0.196 4.275 4.470 0.000 0.000 0.228 77 S C 1.818 176.452 174.600 0.057 0.000 1.027 77 S CA 1.466 59.681 58.200 0.025 0.000 0.991 77 S CB -0.617 62.612 63.200 0.049 0.000 0.823 77 S HN 0.620 nan 8.310 nan 0.000 0.469 78 N N 1.553 120.305 118.700 0.086 0.000 2.120 78 N HA -0.116 4.624 4.740 0.000 0.000 0.188 78 N C 1.149 176.716 175.510 0.095 0.000 1.024 78 N CA 1.474 54.613 53.050 0.148 0.000 0.852 78 N CB -0.235 38.325 38.487 0.122 0.000 1.003 78 N HN 0.229 nan 8.380 nan 0.000 0.424 79 D N 0.058 120.485 120.400 0.045 0.000 2.144 79 D HA -0.108 4.532 4.640 0.000 0.000 0.199 79 D C 2.012 178.306 176.300 -0.009 0.000 0.984 79 D CA 0.628 54.640 54.000 0.020 0.000 0.834 79 D CB -0.225 40.580 40.800 0.008 0.000 0.955 79 D HN 0.339 nan 8.370 nan 0.000 0.465 80 L N 0.504 121.714 121.223 -0.020 0.000 2.017 80 L HA -0.152 4.188 4.340 0.000 0.000 0.208 80 L C 2.635 179.449 176.870 -0.093 0.000 1.073 80 L CA 0.721 55.533 54.840 -0.046 0.000 0.745 80 L CB -0.457 41.577 42.059 -0.041 0.000 0.894 80 L HN -0.070 nan 8.230 nan 0.000 0.432 81 V N 0.268 120.099 119.914 -0.139 0.000 2.255 81 V HA -0.320 3.800 4.120 0.000 0.000 0.247 81 V C 2.334 178.240 176.094 -0.313 0.000 1.051 81 V CA 1.995 64.100 62.300 -0.326 0.000 1.018 81 V CB -0.373 31.064 31.823 -0.643 0.000 0.641 81 V HN 0.304 nan 8.190 nan 0.000 0.445 82 I N 0.131 120.602 120.570 -0.165 0.000 2.127 82 I HA -0.267 3.903 4.170 0.000 0.000 0.241 82 I C 2.513 178.592 176.117 -0.064 0.000 1.075 82 I CA 1.778 63.047 61.300 -0.050 0.000 1.334 82 I CB -0.598 37.444 38.000 0.070 0.000 1.040 82 I HN 0.390 nan 8.210 nan 0.000 0.405 83 N N 0.583 119.251 118.700 -0.054 0.000 2.058 83 N HA -0.137 4.603 4.740 0.000 0.000 0.191 83 N C 1.954 177.426 175.510 -0.063 0.000 1.037 83 N CA 1.447 54.467 53.050 -0.050 0.000 0.848 83 N CB -0.184 38.282 38.487 -0.034 0.000 1.021 83 N HN 0.144 nan 8.380 nan 0.000 0.422 84 V N 2.200 122.068 119.914 -0.077 0.000 2.343 84 V HA -0.174 3.947 4.120 0.000 0.000 0.247 84 V C 2.500 178.542 176.094 -0.086 0.000 1.051 84 V CA 1.136 63.392 62.300 -0.073 0.000 1.036 84 V CB -0.466 31.305 31.823 -0.087 0.000 0.654 84 V HN 0.259 nan 8.190 nan 0.000 0.451 85 L N -0.583 120.562 121.223 -0.130 0.000 2.046 85 L HA -0.201 4.140 4.340 0.000 0.000 0.208 85 L C 2.641 179.460 176.870 -0.085 0.000 1.077 85 L CA 1.726 56.491 54.840 -0.125 0.000 0.747 85 L CB -0.540 41.416 42.059 -0.172 0.000 0.896 85 L HN 0.299 nan 8.230 nan 0.000 0.432 86 K N -0.078 120.265 120.400 -0.095 0.000 2.057 86 K HA -0.150 4.170 4.320 0.000 0.000 0.207 86 K C 2.077 178.549 176.600 -0.213 0.000 1.049 86 K CA 1.730 57.932 56.287 -0.141 0.000 0.931 86 K CB -0.216 32.205 32.500 -0.131 0.000 0.714 86 K HN 0.336 nan 8.250 nan 0.000 0.440 87 S N 0.529 116.167 115.700 -0.102 0.000 2.595 87 S HA -0.067 4.403 4.470 0.000 0.000 0.235 87 S C 1.720 176.473 174.600 0.254 0.000 0.974 87 S CA 1.064 59.281 58.200 0.029 0.000 0.942 87 S CB -0.249 62.998 63.200 0.079 0.000 0.766 87 S HN 0.276 nan 8.310 nan 0.000 0.536 88 S N 0.376 116.158 115.700 0.137 0.000 2.478 88 S HA 0.176 4.646 4.470 0.000 0.000 0.222 88 S C 0.612 175.440 174.600 0.380 0.000 1.008 88 S CA -0.082 58.239 58.200 0.201 0.000 0.928 88 S CB -1.075 62.162 63.200 0.061 0.000 0.781 88 S HN 0.503 nan 8.310 nan 0.000 0.518 89 F N 0.287 120.239 119.950 0.004 0.000 3.074 89 F HA -0.236 4.291 4.527 0.000 0.000 0.289 89 F C 1.134 176.954 175.800 0.033 0.000 0.863 89 F CA 0.302 58.310 58.000 0.014 0.000 1.121 89 F CB -1.750 37.254 39.000 0.008 0.000 1.169 89 F HN 0.445 nan 8.300 nan 0.000 0.570 90 A N -1.283 121.635 122.820 0.164 0.000 2.508 90 A HA 0.509 4.829 4.320 0.000 0.000 0.250 90 A C 0.880 178.578 177.584 0.190 0.000 1.208 90 A CA 0.695 52.845 52.037 0.189 0.000 0.960 90 A CB 0.242 19.364 19.000 0.203 0.000 1.099 90 A HN 0.410 nan 8.150 nan 0.000 0.542 91 T N -3.949 110.666 114.554 0.101 0.000 2.924 91 T HA 0.470 4.820 4.350 0.000 0.000 0.291 91 T C 0.611 175.336 174.700 0.042 0.000 1.045 91 T CA -0.023 62.134 62.100 0.095 0.000 1.015 91 T CB 1.434 70.347 68.868 0.075 0.000 1.103 91 T HN 0.699 nan 8.240 nan 0.000 0.496 92 C N 0.170 119.499 119.300 0.049 0.000 3.480 92 C HA 0.668 5.129 4.460 0.000 0.000 0.480 92 C C -0.045 174.964 174.990 0.032 0.000 1.410 92 C CA -0.355 58.676 59.018 0.022 0.000 2.172 92 C CB -0.559 27.186 27.740 0.009 0.000 3.162 92 C HN 0.667 nan 8.230 nan 0.000 0.635 93 V N 2.315 122.265 119.914 0.060 0.000 2.686 93 V HA 0.554 4.674 4.120 0.000 0.000 0.306 93 V C -0.959 175.201 176.094 0.109 0.000 1.065 93 V CA -0.183 62.156 62.300 0.065 0.000 0.894 93 V CB 1.858 33.711 31.823 0.050 0.000 1.004 93 V HN 0.398 nan 8.190 nan 0.000 0.424 94 L N 4.838 126.130 121.223 0.115 0.000 2.362 94 L HA 0.731 5.071 4.340 0.000 0.000 0.275 94 L C -0.917 176.024 176.870 0.119 0.000 0.998 94 L CA -0.886 54.069 54.840 0.191 0.000 0.820 94 L CB 2.241 44.457 42.059 0.261 0.000 1.270 94 L HN 0.338 nan 8.230 nan 0.000 0.415 95 V N 1.861 121.822 119.914 0.079 0.000 2.378 95 V HA 0.415 4.536 4.120 0.000 0.000 0.288 95 V C -0.107 175.737 176.094 -0.416 0.000 1.016 95 V CA -0.293 61.966 62.300 -0.068 0.000 0.840 95 V CB 1.808 33.640 31.823 0.015 0.000 0.994 95 V HN 0.812 nan 8.190 nan 0.000 0.431 96 S N 2.863 118.237 115.700 -0.543 0.000 2.503 96 S HA 0.342 4.812 4.470 0.000 0.000 0.301 96 S C 0.847 175.045 174.600 -0.671 0.000 1.087 96 S CA -0.494 57.097 58.200 -1.015 0.000 1.042 96 S CB 1.840 64.556 63.200 -0.807 0.000 1.043 96 S HN 0.831 nan 8.310 nan 0.000 0.489 97 E N 2.184 121.762 120.200 -1.038 0.000 2.265 97 E HA -0.113 4.237 4.350 0.000 0.000 0.196 97 E C 0.541 176.949 176.600 -0.320 0.000 0.996 97 E CA 1.135 57.023 56.400 -0.853 0.000 0.832 97 E CB 0.131 29.348 29.700 -0.805 0.000 0.756 97 E HN 0.774 nan 8.360 nan 0.000 0.491 98 E N 0.496 120.539 120.200 -0.263 0.000 2.474 98 E HA 0.053 4.403 4.350 0.000 0.000 0.195 98 E C -0.486 176.058 176.600 -0.092 0.000 1.039 98 E CA 0.172 56.491 56.400 -0.134 0.000 0.881 98 E CB 0.285 29.940 29.700 -0.075 0.000 0.970 98 E HN 0.198 nan 8.360 nan 0.000 0.486 99 D N 0.670 121.024 120.400 -0.076 0.000 2.502 99 D HA 0.095 4.735 4.640 0.000 0.000 0.249 99 D C 0.673 177.022 176.300 0.083 0.000 1.092 99 D CA -0.436 53.560 54.000 -0.007 0.000 0.839 99 D CB 2.275 43.077 40.800 0.004 0.000 1.264 99 D HN -0.241 nan 8.370 nan 0.000 0.511 100 K N 1.937 122.362 120.400 0.043 0.000 2.009 100 K HA -0.093 4.227 4.320 0.000 0.000 0.210 100 K C 0.044 176.780 176.600 0.226 0.000 1.049 100 K CA 1.059 57.400 56.287 0.091 0.000 0.929 100 K CB 0.174 32.689 32.500 0.026 0.000 0.714 100 K HN 0.383 nan 8.250 nan 0.000 0.440 101 N N -0.046 118.726 118.700 0.120 0.000 2.472 101 N HA 0.230 4.970 4.740 0.000 0.000 0.289 101 N C -0.949 174.594 175.510 0.054 0.000 1.156 101 N CA -0.130 52.968 53.050 0.081 0.000 0.940 101 N CB 1.639 40.153 38.487 0.045 0.000 1.200 101 N HN 0.217 nan 8.380 nan 0.000 0.511 102 A N 1.011 123.843 122.820 0.020 0.000 2.425 102 A HA 0.329 4.649 4.320 0.000 0.000 0.242 102 A C 0.308 177.906 177.584 0.024 0.000 1.077 102 A CA -0.071 51.971 52.037 0.008 0.000 0.781 102 A CB -0.088 18.909 19.000 -0.005 0.000 1.020 102 A HN 0.635 nan 8.150 nan 0.000 0.494 103 I N 2.645 123.237 120.570 0.036 0.000 2.321 103 I HA 0.194 4.364 4.170 0.000 0.000 0.291 103 I C -0.602 175.536 176.117 0.035 0.000 0.998 103 I CA -0.432 60.893 61.300 0.041 0.000 1.227 103 I CB 1.097 39.136 38.000 0.065 0.000 1.368 103 I HN 0.370 nan 8.210 nan 0.000 0.466 104 I N 7.507 128.088 120.570 0.019 0.000 2.304 104 I HA 0.221 4.391 4.170 0.000 0.000 0.291 104 I C 0.325 176.443 176.117 0.000 0.000 1.018 104 I CA -0.584 60.723 61.300 0.011 0.000 1.260 104 I CB 1.113 39.116 38.000 0.004 0.000 1.390 104 I HN 0.143 nan 8.210 nan 0.000 0.475 105 V N 6.533 126.443 119.914 -0.006 0.000 2.614 105 V HA 0.038 4.158 4.120 0.000 0.000 0.291 105 V C 0.590 176.659 176.094 -0.041 0.000 1.049 105 V CA -0.699 61.581 62.300 -0.032 0.000 1.038 105 V CB 0.373 32.169 31.823 -0.046 0.000 0.980 105 V HN 0.668 nan 8.190 nan 0.000 0.481 106 E N 6.014 126.180 120.200 -0.057 0.000 2.481 106 E HA 0.016 4.367 4.350 0.000 0.000 0.263 106 E C -1.776 174.795 176.600 -0.049 0.000 0.992 106 E CA -0.857 55.513 56.400 -0.050 0.000 0.938 106 E CB -0.164 29.500 29.700 -0.060 0.000 0.933 106 E HN 0.405 nan 8.360 nan 0.000 0.453 107 P HA -0.238 nan 4.420 nan 0.000 0.216 107 P C 1.108 178.407 177.300 -0.001 0.000 1.150 107 P CA 1.365 64.459 63.100 -0.010 0.000 0.843 107 P CB 0.254 31.953 31.700 -0.001 0.000 0.787 108 E N 0.512 120.709 120.200 -0.005 0.000 2.153 108 E HA -0.186 4.164 4.350 0.000 0.000 0.194 108 E C 1.043 177.649 176.600 0.009 0.000 0.988 108 E CA 1.638 58.056 56.400 0.031 0.000 0.811 108 E CB -0.549 29.169 29.700 0.030 0.000 0.746 108 E HN 0.165 nan 8.360 nan 0.000 0.466 109 K N -0.199 120.093 120.400 -0.180 0.000 2.414 109 K HA 0.206 4.526 4.320 0.000 0.000 0.204 109 K C 0.037 176.489 176.600 -0.246 0.000 1.026 109 K CA -0.393 55.585 56.287 -0.516 0.000 1.108 109 K CB 0.694 32.736 32.500 -0.763 0.000 0.855 109 K HN -0.096 nan 8.250 nan 0.000 0.517 110 R N 1.163 121.615 120.500 -0.080 0.000 2.442 110 R HA 0.153 4.493 4.340 0.000 0.000 0.291 110 R C -0.026 176.286 176.300 0.020 0.000 1.069 110 R CA 0.084 56.167 56.100 -0.029 0.000 1.022 110 R CB 0.560 30.851 30.300 -0.015 0.000 0.976 110 R HN 0.217 nan 8.270 nan 0.000 0.443 111 G N 1.743 110.558 108.800 0.024 0.000 3.108 111 G HA2 0.173 4.134 3.960 0.000 0.000 0.268 111 G HA3 0.173 4.134 3.960 0.000 0.000 0.268 111 G C -0.324 174.567 174.900 -0.015 0.000 1.361 111 G CA -0.618 44.508 45.100 0.043 0.000 1.047 111 G HN 0.686 nan 8.290 nan 0.000 0.540 112 K N -1.553 118.787 120.400 -0.099 0.000 2.393 112 K HA 0.211 4.531 4.320 0.000 0.000 0.193 112 K C -0.603 175.794 176.600 -0.338 0.000 1.026 112 K CA 0.130 56.266 56.287 -0.251 0.000 1.064 112 K CB 0.042 32.310 32.500 -0.387 0.000 0.833 112 K HN 0.321 nan 8.250 nan 0.000 0.521 113 Y N 1.094 121.418 120.300 0.039 0.000 2.352 113 Y HA 0.336 4.886 4.550 0.000 0.000 0.326 113 Y C 0.016 175.958 175.900 0.070 0.000 1.166 113 Y CA -1.211 56.921 58.100 0.053 0.000 1.182 113 Y CB 1.664 40.147 38.460 0.037 0.000 1.216 113 Y HN -0.302 nan 8.280 nan 0.000 0.474 114 V N 3.827 123.915 119.914 0.291 0.000 2.398 114 V HA 0.485 4.605 4.120 0.000 0.000 0.286 114 V C -0.629 175.632 176.094 0.279 0.000 1.026 114 V CA -0.852 61.593 62.300 0.242 0.000 0.868 114 V CB 1.367 33.328 31.823 0.231 0.000 0.982 114 V HN 0.500 nan 8.190 nan 0.000 0.443 115 V N 3.700 123.763 119.914 0.248 0.000 2.487 115 V HA 0.431 4.551 4.120 0.000 0.000 0.298 115 V C -0.328 175.980 176.094 0.356 0.000 1.028 115 V CA -0.449 62.014 62.300 0.272 0.000 0.860 115 V CB 1.825 33.775 31.823 0.210 0.000 0.991 115 V HN 0.978 nan 8.190 nan 0.000 0.427 116 C N 6.334 125.848 119.300 0.357 0.000 2.322 116 C HA 0.879 5.339 4.460 0.000 0.000 0.324 116 C C -0.292 174.944 174.990 0.410 0.000 1.284 116 C CA -0.844 58.372 59.018 0.329 0.000 1.606 116 C CB -0.268 27.666 27.740 0.323 0.000 2.251 116 C HN 0.830 nan 8.230 nan 0.000 0.502 117 F N 0.317 120.372 119.950 0.176 0.000 2.643 117 F HA 0.732 5.259 4.527 -0.000 0.000 0.314 117 F C -1.022 174.752 175.800 -0.045 0.000 1.096 117 F CA -1.221 56.860 58.000 0.135 0.000 0.953 117 F CB 1.119 40.189 39.000 0.118 0.000 1.345 117 F HN 0.305 nan 8.300 nan 0.000 0.468 118 D N 2.389 122.887 120.400 0.163 0.000 2.446 118 D HA 0.456 5.096 4.640 0.000 0.000 0.251 118 D C -2.128 174.300 176.300 0.214 0.000 1.137 118 D CA -2.545 51.456 54.000 0.002 0.000 0.890 118 D CB 1.859 42.729 40.800 0.116 0.000 1.071 118 D HN 0.176 nan 8.370 nan 0.000 0.528 119 P HA -0.090 nan 4.420 nan 0.000 0.215 119 P C 0.076 177.505 177.300 0.215 0.000 1.157 119 P CA 0.663 63.943 63.100 0.301 0.000 0.874 119 P CB 0.371 32.232 31.700 0.269 0.000 0.790 120 L N -0.723 120.591 121.223 0.153 0.000 2.492 120 L HA 0.339 4.679 4.340 0.000 0.000 0.259 120 L C -1.093 175.843 176.870 0.109 0.000 1.229 120 L CA -0.945 53.987 54.840 0.154 0.000 0.903 120 L CB 0.504 42.632 42.059 0.115 0.000 1.114 120 L HN -0.277 nan 8.230 nan 0.000 0.494 121 D N 3.009 123.472 120.400 0.105 0.000 2.390 121 D HA 0.506 5.147 4.640 0.000 0.000 0.249 121 D C 0.947 177.277 176.300 0.049 0.000 1.144 121 D CA 1.463 55.502 54.000 0.064 0.000 0.880 121 D CB 0.850 41.673 40.800 0.037 0.000 1.182 121 D HN 0.838 nan 8.370 nan 0.000 0.451 122 G N 2.688 111.515 108.800 0.045 0.000 2.580 122 G HA2 -0.235 3.726 3.960 0.000 0.000 0.204 122 G HA3 -0.235 3.726 3.960 0.000 0.000 0.204 122 G C 0.886 175.816 174.900 0.051 0.000 1.107 122 G CA 0.354 45.477 45.100 0.039 0.000 0.881 122 G HN 0.543 nan 8.290 nan 0.000 0.497 123 S N 0.123 115.855 115.700 0.055 0.000 2.365 123 S HA -0.183 4.287 4.470 0.000 0.000 0.225 123 S C 2.861 177.492 174.600 0.053 0.000 1.039 123 S CA 2.657 60.887 58.200 0.051 0.000 1.033 123 S CB -0.233 62.996 63.200 0.047 0.000 0.887 123 S HN 1.906 nan 8.310 nan 0.000 0.447 124 S N 0.978 116.715 115.700 0.063 0.000 2.442 124 S HA 0.026 4.496 4.470 0.000 0.000 0.236 124 S C 1.480 176.113 174.600 0.054 0.000 1.007 124 S CA 0.989 59.228 58.200 0.065 0.000 0.965 124 S CB -0.492 62.760 63.200 0.087 0.000 0.773 124 S HN 0.564 nan 8.310 nan 0.000 0.504 125 N N 0.900 119.628 118.700 0.047 0.000 2.353 125 N HA 0.331 5.071 4.740 0.000 0.000 0.185 125 N C 1.342 176.876 175.510 0.039 0.000 1.098 125 N CA 0.228 53.300 53.050 0.038 0.000 0.872 125 N CB -0.160 38.342 38.487 0.026 0.000 0.970 125 N HN 0.476 nan 8.380 nan 0.000 0.467 126 I N 1.074 121.669 120.570 0.043 0.000 2.127 126 I HA -0.264 3.906 4.170 0.000 0.000 0.241 126 I C 1.338 177.477 176.117 0.036 0.000 1.075 126 I CA 1.323 62.648 61.300 0.041 0.000 1.334 126 I CB -0.096 37.928 38.000 0.040 0.000 1.040 126 I HN -0.036 nan 8.210 nan 0.000 0.405 127 D N 0.371 120.793 120.400 0.036 0.000 2.269 127 D HA -0.107 4.534 4.640 0.000 0.000 0.208 127 D C 1.895 178.214 176.300 0.031 0.000 0.963 127 D CA 1.182 55.202 54.000 0.034 0.000 0.864 127 D CB -0.201 40.619 40.800 0.034 0.000 0.936 127 D HN 0.524 nan 8.370 nan 0.000 0.505 128 C N -0.500 118.819 119.300 0.031 0.000 2.754 128 C HA 0.429 4.889 4.460 0.000 0.000 0.276 128 C C 1.457 176.462 174.990 0.025 0.000 1.264 128 C CA -0.585 58.450 59.018 0.027 0.000 1.700 128 C CB -1.372 26.386 27.740 0.029 0.000 1.885 128 C HN 0.336 nan 8.230 nan 0.000 0.607 129 L N -0.953 120.286 121.223 0.027 0.000 4.232 129 L HA -0.158 4.183 4.340 0.000 0.000 0.415 129 L C 0.370 177.257 176.870 0.029 0.000 1.168 129 L CA -0.057 54.799 54.840 0.027 0.000 0.966 129 L CB -2.288 39.783 42.059 0.020 0.000 2.052 129 L HN 0.406 nan 8.230 nan 0.000 0.887 130 V N 0.064 119.995 119.914 0.028 0.000 2.834 130 V HA 0.201 4.321 4.120 0.000 0.000 0.301 130 V C 1.314 177.426 176.094 0.029 0.000 1.066 130 V CA 0.079 62.393 62.300 0.023 0.000 1.052 130 V CB 1.773 33.605 31.823 0.016 0.000 1.021 130 V HN 0.318 nan 8.190 nan 0.000 0.480 131 S N 4.312 120.025 115.700 0.021 0.000 2.599 131 S HA 0.164 4.634 4.470 0.000 0.000 0.303 131 S C -0.109 174.507 174.600 0.027 0.000 1.267 131 S CA 0.320 58.535 58.200 0.025 0.000 1.055 131 S CB -0.414 62.780 63.200 -0.009 0.000 0.790 131 S HN 0.569 nan 8.310 nan 0.000 0.500 132 I N -1.080 119.536 120.570 0.077 0.000 3.279 132 I HA 1.042 5.213 4.170 0.000 0.000 0.315 132 I C 0.182 176.367 176.117 0.113 0.000 1.187 132 I CA -1.236 60.123 61.300 0.097 0.000 0.953 132 I CB 2.061 40.148 38.000 0.145 0.000 1.279 132 I HN 0.678 nan 8.210 nan 0.000 0.465 133 G N 0.259 109.120 108.800 0.102 0.000 2.554 133 G HA2 0.589 4.549 3.960 0.000 0.000 0.306 133 G HA3 0.589 4.549 3.960 0.000 0.000 0.306 133 G C -1.760 173.196 174.900 0.094 0.000 1.320 133 G CA -0.499 44.544 45.100 -0.094 0.000 0.800 133 G HN 0.671 nan 8.290 nan 0.000 0.481 134 T N 0.645 115.222 114.554 0.038 0.000 2.841 134 T HA 0.659 5.009 4.350 0.000 0.000 0.283 134 T C -0.351 174.476 174.700 0.211 0.000 1.000 134 T CA -0.147 62.073 62.100 0.200 0.000 0.977 134 T CB 1.242 70.280 68.868 0.283 0.000 0.979 134 T HN 0.453 nan 8.240 nan 0.000 0.446 135 I N 3.879 124.590 120.570 0.235 0.000 2.530 135 I HA 0.700 4.871 4.170 0.000 0.000 0.297 135 I C -0.909 175.388 176.117 0.300 0.000 1.011 135 I CA -1.187 60.227 61.300 0.191 0.000 1.107 135 I CB 1.598 39.671 38.000 0.121 0.000 1.285 135 I HN 0.653 nan 8.210 nan 0.000 0.436 136 F N 2.540 122.572 119.950 0.136 0.000 2.601 136 F HA 0.926 5.453 4.527 0.000 0.000 0.309 136 F C -0.472 175.345 175.800 0.029 0.000 1.089 136 F CA -0.918 57.153 58.000 0.118 0.000 0.940 136 F CB 1.613 40.644 39.000 0.052 0.000 1.273 136 F HN 0.417 nan 8.300 nan 0.000 0.450 137 G N 2.798 111.709 108.800 0.185 0.000 2.643 137 G HA2 0.683 4.643 3.960 0.000 0.000 0.305 137 G HA3 0.683 4.643 3.960 0.000 0.000 0.305 137 G C -1.842 173.015 174.900 -0.071 0.000 1.387 137 G CA -0.946 44.109 45.100 -0.074 0.000 0.982 137 G HN 0.800 nan 8.290 nan 0.000 0.501 138 I N 1.567 121.988 120.570 -0.249 0.000 2.436 138 I HA 0.396 4.566 4.170 0.000 0.000 0.289 138 I C -1.048 174.882 176.117 -0.311 0.000 1.010 138 I CA -0.804 60.394 61.300 -0.171 0.000 1.098 138 I CB 1.810 39.740 38.000 -0.116 0.000 1.266 138 I HN 0.364 nan 8.210 nan 0.000 0.434 139 Y N 4.127 124.497 120.300 0.116 0.000 2.509 139 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 139 Y C 0.163 176.206 175.900 0.239 0.000 1.038 139 Y CA -0.857 57.317 58.100 0.124 0.000 1.089 139 Y CB 1.585 40.088 38.460 0.072 0.000 1.241 139 Y HN 0.444 nan 8.280 nan 0.000 0.468 140 R N 2.224 122.934 120.500 0.350 0.000 2.312 140 R HA 0.240 4.580 4.340 0.000 0.000 0.311 140 R C -0.352 175.982 176.300 0.058 0.000 1.004 140 R CA -0.853 55.336 56.100 0.149 0.000 0.902 140 R CB 0.674 31.037 30.300 0.104 0.000 1.073 140 R HN 0.430 nan 8.270 nan 0.000 0.457 141 K N 3.796 124.170 120.400 -0.044 0.000 2.466 141 K HA -0.092 4.229 4.320 0.000 0.000 0.278 141 K C 0.296 176.878 176.600 -0.030 0.000 1.048 141 K CA 0.381 56.649 56.287 -0.031 0.000 1.088 141 K CB 0.362 32.824 32.500 -0.064 0.000 0.884 141 K HN 0.797 nan 8.250 nan 0.000 0.478 142 N N 1.849 120.539 118.700 -0.016 0.000 2.272 142 N HA -0.119 4.621 4.740 0.000 0.000 0.195 142 N C 0.500 175.998 175.510 -0.021 0.000 1.048 142 N CA 0.518 53.559 53.050 -0.016 0.000 0.912 142 N CB -1.203 37.274 38.487 -0.016 0.000 1.096 142 N HN 0.495 nan 8.380 nan 0.000 0.471 143 S N -0.069 115.617 115.700 -0.023 0.000 2.614 143 S HA 0.030 4.500 4.470 0.000 0.000 0.251 143 S C 1.148 175.735 174.600 -0.021 0.000 1.388 143 S CA 0.765 58.953 58.200 -0.021 0.000 0.973 143 S CB -0.005 63.181 63.200 -0.022 0.000 0.926 143 S HN 0.706 nan 8.310 nan 0.000 0.580 144 T N -3.369 111.174 114.554 -0.018 0.000 2.985 144 T HA 0.205 4.555 4.350 0.000 0.000 0.254 144 T C 0.029 174.720 174.700 -0.015 0.000 1.021 144 T CA 0.169 62.259 62.100 -0.017 0.000 0.957 144 T CB -0.730 68.130 68.868 -0.014 0.000 1.047 144 T HN 0.787 nan 8.240 nan 0.000 0.511 145 D N 1.414 121.806 120.400 -0.015 0.000 2.414 145 D HA 0.216 4.856 4.640 0.000 0.000 0.251 145 D C 0.121 176.413 176.300 -0.013 0.000 1.252 145 D CA -0.684 53.309 54.000 -0.013 0.000 0.999 145 D CB 0.280 41.072 40.800 -0.012 0.000 1.093 145 D HN -0.059 nan 8.370 nan 0.000 0.515 146 E N 0.695 120.889 120.200 -0.010 0.000 2.481 146 E HA 0.048 4.398 4.350 0.000 0.000 0.263 146 E C -1.797 174.797 176.600 -0.010 0.000 0.992 146 E CA -0.929 55.465 56.400 -0.009 0.000 0.938 146 E CB -0.227 29.468 29.700 -0.008 0.000 0.933 146 E HN 0.424 nan 8.360 nan 0.000 0.453 147 P HA 0.003 nan 4.420 nan 0.000 0.271 147 P C -0.589 176.707 177.300 -0.006 0.000 1.216 147 P CA 0.066 63.161 63.100 -0.008 0.000 0.771 147 P CB 0.840 32.538 31.700 -0.004 0.000 0.864 148 S N 0.785 116.480 115.700 -0.009 0.000 2.752 148 S HA 0.243 4.713 4.470 0.000 0.000 0.284 148 S C 1.123 175.714 174.600 -0.015 0.000 1.189 148 S CA -0.625 57.569 58.200 -0.010 0.000 0.835 148 S CB 1.078 64.270 63.200 -0.014 0.000 1.192 148 S HN 0.473 nan 8.310 nan 0.000 0.506 149 E N 0.866 121.055 120.200 -0.019 0.000 2.204 149 E HA -0.144 4.206 4.350 0.000 0.000 0.195 149 E C 1.378 177.950 176.600 -0.046 0.000 0.990 149 E CA 0.985 57.366 56.400 -0.031 0.000 0.821 149 E CB -0.503 29.177 29.700 -0.034 0.000 0.750 149 E HN 0.604 nan 8.360 nan 0.000 0.477 150 K N 0.704 121.079 120.400 -0.043 0.000 2.160 150 K HA -0.158 4.163 4.320 0.000 0.000 0.206 150 K C 1.516 178.074 176.600 -0.071 0.000 1.047 150 K CA 1.570 57.824 56.287 -0.054 0.000 0.930 150 K CB -0.084 32.391 32.500 -0.042 0.000 0.720 150 K HN 0.216 nan 8.250 nan 0.000 0.450 151 D N 0.234 120.600 120.400 -0.057 0.000 2.310 151 D HA -0.087 4.553 4.640 0.000 0.000 0.212 151 D C 1.383 177.620 176.300 -0.104 0.000 0.965 151 D CA 0.790 54.752 54.000 -0.063 0.000 0.879 151 D CB 0.175 40.960 40.800 -0.026 0.000 0.921 151 D HN 0.245 nan 8.370 nan 0.000 0.510 152 A N -0.000 122.759 122.820 -0.102 0.000 2.267 152 A HA 0.152 4.472 4.320 0.000 0.000 0.213 152 A C 1.350 178.798 177.584 -0.226 0.000 1.192 152 A CA -0.182 51.775 52.037 -0.133 0.000 0.851 152 A CB 0.002 18.978 19.000 -0.040 0.000 0.881 152 A HN 0.126 nan 8.150 nan 0.000 0.494 153 L N 1.377 122.486 121.223 -0.190 0.000 2.727 153 L HA 0.186 4.526 4.340 0.000 0.000 0.237 153 L C -0.231 176.507 176.870 -0.219 0.000 1.370 153 L CA 0.003 54.737 54.840 -0.178 0.000 1.248 153 L CB -0.458 41.532 42.059 -0.114 0.000 1.556 153 L HN 0.426 nan 8.230 nan 0.000 0.420 154 Q N 1.782 121.356 119.800 -0.377 0.000 2.306 154 Q HA 0.452 4.792 4.340 0.000 0.000 0.265 154 Q C -2.313 173.535 176.000 -0.253 0.000 1.022 154 Q CA -2.072 53.512 55.803 -0.365 0.000 0.853 154 Q CB 2.322 30.713 28.738 -0.579 0.000 1.327 154 Q HN 0.076 nan 8.270 nan 0.000 0.449 155 P HA -0.057 nan 4.420 nan 0.000 0.268 155 P C 0.393 177.777 177.300 0.141 0.000 1.205 155 P CA 0.244 63.352 63.100 0.014 0.000 0.771 155 P CB 0.787 32.501 31.700 0.022 0.000 0.858 156 G N 3.108 112.017 108.800 0.181 0.000 2.485 156 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 156 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 156 G C 1.628 176.676 174.900 0.248 0.000 1.115 156 G CA 0.453 45.710 45.100 0.262 0.000 0.751 156 G HN 0.429 nan 8.290 nan 0.000 0.567 157 R N 0.818 121.434 120.500 0.194 0.000 2.200 157 R HA -0.030 4.311 4.340 0.000 0.000 0.234 157 R C 1.610 178.031 176.300 0.203 0.000 1.127 157 R CA 1.162 57.371 56.100 0.183 0.000 0.989 157 R CB -0.317 30.053 30.300 0.117 0.000 0.869 157 R HN 0.273 nan 8.270 nan 0.000 0.459 158 N N -0.208 118.636 118.700 0.241 0.000 2.398 158 N HA 0.029 4.769 4.740 0.000 0.000 0.188 158 N C -0.321 175.344 175.510 0.257 0.000 1.122 158 N CA 0.155 53.357 53.050 0.254 0.000 0.866 158 N CB 0.047 38.679 38.487 0.240 0.000 0.970 158 N HN 0.197 nan 8.380 nan 0.000 0.462 159 L N 1.008 122.279 121.223 0.080 0.000 2.525 159 L HA -0.021 4.319 4.340 0.000 0.000 0.278 159 L C 1.638 178.346 176.870 -0.270 0.000 1.218 159 L CA -0.239 54.358 54.840 -0.404 0.000 0.878 159 L CB 0.786 42.357 42.059 -0.813 0.000 1.127 159 L HN 0.008 nan 8.230 nan 0.000 0.492 160 V N -0.050 119.717 119.914 -0.245 0.000 3.431 160 V HA 0.540 4.660 4.120 0.000 0.000 0.253 160 V C 0.570 176.581 176.094 -0.139 0.000 1.184 160 V CA 0.643 62.898 62.300 -0.076 0.000 1.104 160 V CB 0.055 31.902 31.823 0.040 0.000 0.799 160 V HN 0.746 nan 8.190 nan 0.000 0.462 161 A N -0.609 122.015 122.820 -0.327 0.000 2.594 161 A HA 0.963 5.283 4.320 0.000 0.000 0.296 161 A C -0.755 176.628 177.584 -0.335 0.000 1.061 161 A CA 0.035 51.941 52.037 -0.219 0.000 0.689 161 A CB 1.338 20.305 19.000 -0.054 0.000 1.280 161 A HN 1.788 nan 8.150 nan 0.000 0.406 162 A N -0.122 122.550 122.820 -0.246 0.000 2.608 162 A HA 1.039 5.360 4.320 0.000 0.000 0.292 162 A C -0.085 177.156 177.584 -0.572 0.000 1.066 162 A CA 0.242 52.024 52.037 -0.426 0.000 0.676 162 A CB 0.919 19.666 19.000 -0.421 0.000 1.277 162 A HN 2.807 nan 8.150 nan 0.000 0.413 163 G N -0.953 107.118 108.800 -1.216 0.000 2.335 163 G HA2 0.715 4.675 3.960 0.000 0.000 0.291 163 G HA3 0.715 4.675 3.960 0.000 0.000 0.291 163 G C -1.448 172.906 174.900 -0.909 0.000 1.261 163 G CA 0.530 45.051 45.100 -0.965 0.000 0.871 163 G HN 2.321 nan 8.290 nan 0.000 0.491 164 Y N -2.691 117.369 120.300 -0.400 0.000 2.677 164 Y HA 0.841 5.391 4.550 0.000 0.000 0.334 164 Y C -0.451 175.404 175.900 -0.075 0.000 1.196 164 Y CA -1.372 56.630 58.100 -0.163 0.000 1.059 164 Y CB 1.126 39.479 38.460 -0.178 0.000 1.315 164 Y HN 1.504 nan 8.280 nan 0.000 0.455 165 A N 2.102 124.975 122.820 0.089 0.000 2.330 165 A HA 0.704 5.024 4.320 0.000 0.000 0.313 165 A C -2.012 175.345 177.584 -0.379 0.000 1.124 165 A CA -0.671 51.283 52.037 -0.138 0.000 0.774 165 A CB 1.195 20.118 19.000 -0.128 0.000 1.198 165 A HN 0.904 nan 8.150 nan 0.000 0.465 166 L N 2.970 124.004 121.223 -0.315 0.000 2.287 166 L HA 0.623 4.963 4.340 0.000 0.000 0.287 166 L C -1.540 175.103 176.870 -0.379 0.000 1.022 166 L CA -0.330 54.293 54.840 -0.361 0.000 0.814 166 L CB 0.537 42.451 42.059 -0.241 0.000 1.217 166 L HN 0.563 nan 8.230 nan 0.000 0.420 167 Y N 5.450 125.768 120.300 0.030 0.000 2.821 167 Y HA 0.620 5.171 4.550 0.001 0.000 0.331 167 Y C 0.933 176.838 175.900 0.007 0.000 1.251 167 Y CA -0.317 57.799 58.100 0.027 0.000 1.494 167 Y CB 0.230 38.709 38.460 0.032 0.000 1.493 167 Y HN 0.722 nan 8.280 nan 0.000 0.496 168 G N 0.328 109.171 108.800 0.072 0.000 3.019 168 G HA2 0.181 4.141 3.960 0.000 0.000 0.152 168 G HA3 0.181 4.141 3.960 0.000 0.000 0.152 168 G C 1.038 175.969 174.900 0.052 0.000 1.320 168 G CA -0.040 45.085 45.100 0.042 0.000 1.013 168 G HN 0.386 nan 8.290 nan 0.000 0.593 169 S N -0.700 115.022 115.700 0.037 0.000 2.419 169 S HA 0.294 4.764 4.470 0.000 0.000 0.235 169 S C 0.981 175.605 174.600 0.039 0.000 1.019 169 S CA 1.273 59.495 58.200 0.036 0.000 0.982 169 S CB -0.324 62.897 63.200 0.034 0.000 0.789 169 S HN 1.375 nan 8.310 nan 0.000 0.490 170 A N 0.089 122.934 122.820 0.042 0.000 2.527 170 A HA 0.699 5.019 4.320 0.000 0.000 0.293 170 A C -0.538 177.082 177.584 0.060 0.000 1.117 170 A CA -0.730 51.334 52.037 0.045 0.000 0.723 170 A CB 1.170 20.192 19.000 0.038 0.000 1.313 170 A HN 0.143 nan 8.150 nan 0.000 0.411 171 T N 1.765 116.367 114.554 0.080 0.000 2.767 171 T HA 0.570 4.920 4.350 0.000 0.000 0.288 171 T C -0.315 174.469 174.700 0.139 0.000 0.963 171 T CA 0.127 62.304 62.100 0.128 0.000 1.019 171 T CB 0.377 69.371 68.868 0.210 0.000 0.923 171 T HN 0.616 nan 8.240 nan 0.000 0.468 172 M N 4.334 123.986 119.600 0.086 0.000 2.457 172 M HA 0.671 5.151 4.480 0.000 0.000 0.300 172 M C -2.008 174.307 176.300 0.026 0.000 1.141 172 M CA -1.150 54.208 55.300 0.097 0.000 0.901 172 M CB 1.814 34.390 32.600 -0.040 0.000 1.687 172 M HN 0.518 nan 8.290 nan 0.000 0.449 173 L N 5.383 126.621 121.223 0.024 0.000 2.313 173 L HA 0.704 5.044 4.340 0.000 0.000 0.283 173 L C -1.714 175.047 176.870 -0.181 0.000 1.013 173 L CA -0.403 54.312 54.840 -0.208 0.000 0.816 173 L CB 1.824 43.509 42.059 -0.625 0.000 1.236 173 L HN 0.555 nan 8.230 nan 0.000 0.419 174 V N 6.248 125.909 119.914 -0.422 0.000 2.384 174 V HA 0.472 4.592 4.120 0.000 0.000 0.287 174 V C -0.594 175.292 176.094 -0.347 0.000 1.020 174 V CA -0.523 61.513 62.300 -0.440 0.000 0.850 174 V CB 1.483 32.785 31.823 -0.870 0.000 0.987 174 V HN 0.648 nan 8.190 nan 0.000 0.436 175 L N 5.333 126.495 121.223 -0.101 0.000 2.333 175 L HA 0.932 5.272 4.340 0.000 0.000 0.280 175 L C -0.023 176.869 176.870 0.038 0.000 1.004 175 L CA -0.258 54.576 54.840 -0.010 0.000 0.820 175 L CB 1.498 43.577 42.059 0.032 0.000 1.247 175 L HN 0.704 nan 8.230 nan 0.000 0.416 176 A N 6.510 129.372 122.820 0.071 0.000 2.331 176 A HA 0.914 5.234 4.320 0.000 0.000 0.320 176 A C -0.695 177.087 177.584 0.329 0.000 1.138 176 A CA -0.565 51.576 52.037 0.172 0.000 0.790 176 A CB 1.004 20.121 19.000 0.194 0.000 1.206 176 A HN 0.799 nan 8.150 nan 0.000 0.470 177 M N 1.490 121.264 119.600 0.290 0.000 2.846 177 M HA 0.277 4.758 4.480 0.000 0.000 0.282 177 M C 1.190 177.631 176.300 0.235 0.000 1.266 177 M CA -0.711 54.770 55.300 0.302 0.000 0.766 177 M CB 1.562 34.286 32.600 0.206 0.000 1.739 177 M HN 0.468 nan 8.290 nan 0.000 0.442 178 V N 1.536 121.577 119.914 0.211 0.000 2.313 178 V HA -0.281 3.839 4.120 0.000 0.000 0.253 178 V C 1.166 177.295 176.094 0.058 0.000 1.070 178 V CA 2.402 64.780 62.300 0.130 0.000 1.057 178 V CB -0.405 31.483 31.823 0.108 0.000 0.653 178 V HN 0.762 nan 8.190 nan 0.000 0.450 179 N N 0.455 119.196 118.700 0.068 0.000 2.276 179 N HA 0.362 5.102 4.740 0.000 0.000 0.212 179 N C 0.316 175.855 175.510 0.048 0.000 1.127 179 N CA 0.948 54.026 53.050 0.047 0.000 0.834 179 N CB 0.820 39.337 38.487 0.049 0.000 1.014 179 N HN 0.722 nan 8.380 nan 0.000 0.491 180 G N -0.797 108.028 108.800 0.042 0.000 2.351 180 G HA2 0.004 3.965 3.960 0.000 0.000 0.353 180 G HA3 0.004 3.965 3.960 0.000 0.000 0.353 180 G C -1.677 173.252 174.900 0.050 0.000 1.358 180 G CA -0.884 44.234 45.100 0.030 0.000 0.995 180 G HN -0.071 nan 8.290 nan 0.000 0.611 181 V N 1.673 121.594 119.914 0.012 0.000 2.435 181 V HA 0.651 4.771 4.120 0.000 0.000 0.290 181 V C -0.284 175.785 176.094 -0.041 0.000 1.030 181 V CA -1.001 61.297 62.300 -0.004 0.000 0.881 181 V CB 1.671 33.478 31.823 -0.026 0.000 0.983 181 V HN 0.676 nan 8.190 nan 0.000 0.445 182 N N 2.056 120.709 118.700 -0.078 0.000 2.225 182 N HA 0.486 5.226 4.740 0.000 0.000 0.298 182 N C -1.345 173.996 175.510 -0.281 0.000 1.076 182 N CA -0.345 52.552 53.050 -0.254 0.000 0.792 182 N CB 2.181 40.396 38.487 -0.454 0.000 1.498 182 N HN 0.569 nan 8.380 nan 0.000 0.474 183 C N 1.999 121.056 119.300 -0.405 0.000 2.303 183 C HA 0.597 5.057 4.460 0.000 0.000 0.326 183 C C -0.480 174.240 174.990 -0.450 0.000 1.285 183 C CA -0.723 58.141 59.018 -0.258 0.000 1.675 183 C CB -1.326 26.352 27.740 -0.104 0.000 2.289 183 C HN 0.522 nan 8.230 nan 0.000 0.512 184 F N 3.011 122.893 119.950 -0.112 0.000 2.449 184 F HA 0.543 5.070 4.527 0.000 0.000 0.342 184 F C 0.203 176.089 175.800 0.144 0.000 1.127 184 F CA -0.826 57.167 58.000 -0.011 0.000 0.975 184 F CB 1.221 40.185 39.000 -0.060 0.000 1.146 184 F HN 0.413 nan 8.300 nan 0.000 0.444 185 M N 4.481 124.241 119.600 0.266 0.000 2.188 185 M HA 0.451 4.931 4.480 0.000 0.000 0.357 185 M C -1.185 175.234 176.300 0.198 0.000 1.204 185 M CA -0.810 54.614 55.300 0.208 0.000 1.095 185 M CB 0.887 33.544 32.600 0.094 0.000 1.604 185 M HN 0.525 nan 8.290 nan 0.000 0.464 186 L N 5.281 126.547 121.223 0.073 0.000 2.313 186 L HA 0.351 4.691 4.340 0.000 0.000 0.282 186 L C -0.819 175.947 176.870 -0.173 0.000 1.092 186 L CA 0.424 55.067 54.840 -0.328 0.000 0.831 186 L CB 0.348 42.067 42.059 -0.566 0.000 1.159 186 L HN 0.670 nan 8.230 nan 0.000 0.442 187 D N 7.463 127.761 120.400 -0.170 0.000 2.456 187 D HA 0.274 4.915 4.640 0.000 0.000 0.219 187 D C -1.802 174.426 176.300 -0.120 0.000 1.126 187 D CA -2.110 51.834 54.000 -0.093 0.000 0.890 187 D CB 1.529 42.298 40.800 -0.052 0.000 1.025 187 D HN 0.434 nan 8.370 nan 0.000 0.511 188 P HA -0.113 nan 4.420 nan 0.000 0.225 188 P C 1.038 178.299 177.300 -0.064 0.000 1.148 188 P CA 0.502 63.547 63.100 -0.091 0.000 0.779 188 P CB 0.335 31.997 31.700 -0.063 0.000 0.780 189 A N 0.852 123.642 122.820 -0.049 0.000 1.969 189 A HA -0.083 4.237 4.320 0.000 0.000 0.218 189 A C 2.077 179.639 177.584 -0.036 0.000 1.169 189 A CA 1.544 53.560 52.037 -0.035 0.000 0.635 189 A CB -1.137 17.849 19.000 -0.024 0.000 0.810 189 A HN 0.416 nan 8.150 nan 0.000 0.445 190 I N -5.635 114.908 120.570 -0.045 0.000 4.147 190 I HA 0.495 4.665 4.170 0.000 0.000 0.329 190 I C 0.913 176.996 176.117 -0.056 0.000 1.424 190 I CA 0.206 61.482 61.300 -0.039 0.000 1.127 190 I CB -0.055 37.930 38.000 -0.026 0.000 1.128 190 I HN 0.269 nan 8.210 nan 0.000 0.417 191 G N 2.365 111.112 108.800 -0.089 0.000 2.372 191 G HA2 -0.296 3.664 3.960 0.000 0.000 0.297 191 G HA3 -0.296 3.664 3.960 0.000 0.000 0.297 191 G C -0.391 174.430 174.900 -0.131 0.000 1.005 191 G CA 0.786 45.811 45.100 -0.124 0.000 1.173 191 G HN 0.681 nan 8.290 nan 0.000 0.511 192 E N -0.852 119.248 120.200 -0.165 0.000 2.290 192 E HA 0.657 5.007 4.350 0.000 0.000 0.274 192 E C -0.593 175.931 176.600 -0.128 0.000 0.889 192 E CA -0.958 55.386 56.400 -0.093 0.000 0.760 192 E CB 0.677 30.368 29.700 -0.014 0.000 1.206 192 E HN 0.090 nan 8.360 nan 0.000 0.419 193 F N 4.377 124.347 119.950 0.033 0.000 2.445 193 F HA 0.333 4.860 4.527 0.000 0.000 0.359 193 F C 0.074 175.970 175.800 0.159 0.000 1.101 193 F CA -0.413 57.633 58.000 0.076 0.000 1.177 193 F CB 0.577 39.580 39.000 0.005 0.000 1.110 193 F HN 0.320 nan 8.300 nan 0.000 0.522 194 I N 5.447 126.215 120.570 0.330 0.000 2.354 194 I HA 0.168 4.338 4.170 0.000 0.000 0.292 194 I C -0.283 175.936 176.117 0.170 0.000 0.989 194 I CA -1.130 60.309 61.300 0.232 0.000 1.188 194 I CB 1.183 39.248 38.000 0.108 0.000 1.342 194 I HN 0.334 nan 8.210 nan 0.000 0.457 195 L N 8.559 129.825 121.223 0.071 0.000 2.534 195 L HA 0.074 4.414 4.340 0.000 0.000 0.271 195 L C 0.840 177.572 176.870 -0.230 0.000 1.178 195 L CA 0.672 55.274 54.840 -0.397 0.000 0.907 195 L CB 0.602 42.438 42.059 -0.372 0.000 1.164 195 L HN 0.544 nan 8.230 nan 0.000 0.482 196 V N -0.236 119.519 119.914 -0.265 0.000 3.548 196 V HA 0.509 4.629 4.120 0.000 0.000 0.279 196 V C -0.201 175.810 176.094 -0.137 0.000 1.446 196 V CA 0.068 62.287 62.300 -0.134 0.000 1.023 196 V CB 0.312 32.098 31.823 -0.062 0.000 0.820 196 V HN 0.745 nan 8.190 nan 0.000 0.438 197 D N 1.504 121.776 120.400 -0.215 0.000 2.616 197 D HA 0.381 5.021 4.640 0.000 0.000 0.238 197 D C -0.993 175.179 176.300 -0.212 0.000 1.354 197 D CA -0.146 53.759 54.000 -0.159 0.000 0.970 197 D CB 2.678 43.415 40.800 -0.103 0.000 1.369 197 D HN 0.302 nan 8.370 nan 0.000 0.585 198 R N 1.319 121.729 120.500 -0.150 0.000 2.540 198 R HA 0.220 4.560 4.340 0.000 0.000 0.287 198 R C -0.317 175.946 176.300 -0.062 0.000 0.980 198 R CA -0.209 55.816 56.100 -0.125 0.000 0.966 198 R CB 0.776 31.037 30.300 -0.065 0.000 1.106 198 R HN 0.224 nan 8.270 nan 0.000 0.480 199 D N 1.788 122.167 120.400 -0.034 0.000 2.735 199 D HA -0.145 4.495 4.640 0.000 0.000 0.235 199 D C -0.846 175.440 176.300 -0.023 0.000 1.175 199 D CA 0.545 54.539 54.000 -0.009 0.000 0.683 199 D CB -0.516 40.289 40.800 0.008 0.000 1.008 199 D HN 0.214 nan 8.370 nan 0.000 0.416 200 V N 1.735 121.626 119.914 -0.037 0.000 2.763 200 V HA 0.093 4.214 4.120 0.000 0.000 0.306 200 V C 0.960 177.041 176.094 -0.021 0.000 1.059 200 V CA 0.476 62.757 62.300 -0.032 0.000 1.138 200 V CB 1.218 33.018 31.823 -0.037 0.000 0.940 200 V HN 0.140 nan 8.190 nan 0.000 0.489 201 K N 4.331 124.722 120.400 -0.015 0.000 2.482 201 K HA 0.518 4.839 4.320 0.000 0.000 0.251 201 K C -0.605 175.993 176.600 -0.003 0.000 0.936 201 K CA -0.649 55.633 56.287 -0.010 0.000 0.791 201 K CB 2.771 35.266 32.500 -0.008 0.000 1.213 201 K HN 0.624 nan 8.250 nan 0.000 0.428 202 I N 2.428 122.999 120.570 0.002 0.000 2.720 202 I HA 0.082 4.252 4.170 0.000 0.000 0.287 202 I C 0.582 176.710 176.117 0.018 0.000 1.090 202 I CA -0.286 61.022 61.300 0.013 0.000 1.384 202 I CB 0.703 38.714 38.000 0.020 0.000 1.420 202 I HN 0.495 nan 8.210 nan 0.000 0.575 203 K N 6.424 126.839 120.400 0.025 0.000 2.295 203 K HA 0.168 4.488 4.320 0.000 0.000 0.270 203 K C 0.334 176.954 176.600 0.032 0.000 1.011 203 K CA -0.721 55.580 56.287 0.023 0.000 0.953 203 K CB 0.692 33.203 32.500 0.019 0.000 0.956 203 K HN 0.422 nan 8.250 nan 0.000 0.477 204 K N 1.075 121.492 120.400 0.029 0.000 2.152 204 K HA -0.136 4.184 4.320 0.000 0.000 0.206 204 K C 0.283 176.916 176.600 0.056 0.000 1.048 204 K CA 1.467 57.776 56.287 0.036 0.000 0.933 204 K CB -0.228 32.289 32.500 0.029 0.000 0.721 204 K HN 0.688 nan 8.250 nan 0.000 0.447 205 K N -0.498 119.935 120.400 0.056 0.000 2.525 205 K HA 0.380 4.700 4.320 0.000 0.000 0.254 205 K C -0.574 176.058 176.600 0.053 0.000 0.934 205 K CA -0.427 55.910 56.287 0.083 0.000 0.802 205 K CB 1.947 34.500 32.500 0.087 0.000 1.295 205 K HN 0.057 nan 8.250 nan 0.000 0.433 206 G N -0.007 108.838 108.800 0.075 0.000 2.938 206 G HA2 0.402 4.362 3.960 0.000 0.000 0.258 206 G HA3 0.402 4.362 3.960 0.000 0.000 0.258 206 G C -0.331 174.412 174.900 -0.262 0.000 1.356 206 G CA -0.531 44.561 45.100 -0.014 0.000 1.052 206 G HN 0.601 nan 8.290 nan 0.000 0.550 207 S N -1.295 114.173 115.700 -0.387 0.000 3.021 207 S HA 0.473 4.943 4.470 0.000 0.000 0.252 207 S C -0.192 174.136 174.600 -0.454 0.000 0.996 207 S CA -0.339 57.323 58.200 -0.897 0.000 1.084 207 S CB -0.355 62.536 63.200 -0.515 0.000 1.021 207 S HN 0.372 nan 8.310 nan 0.000 0.566 208 I N 2.422 122.976 120.570 -0.027 0.000 2.619 208 I HA 0.523 4.693 4.170 0.000 0.000 0.292 208 I C -1.292 175.098 176.117 0.456 0.000 1.100 208 I CA -1.266 60.167 61.300 0.221 0.000 1.043 208 I CB 2.218 40.305 38.000 0.145 0.000 1.239 208 I HN 0.410 nan 8.210 nan 0.000 0.420 209 Y N 3.409 123.896 120.300 0.312 0.000 2.409 209 Y HA 0.779 5.329 4.550 0.001 0.000 0.343 209 Y C -0.636 175.392 175.900 0.213 0.000 0.973 209 Y CA -1.243 57.016 58.100 0.265 0.000 1.064 209 Y CB 1.802 40.374 38.460 0.186 0.000 1.207 209 Y HN 0.405 nan 8.280 nan 0.000 0.452 210 S N 6.093 121.923 115.700 0.218 0.000 2.659 210 S HA 0.791 5.261 4.470 0.000 0.000 0.312 210 S C -1.328 173.359 174.600 0.145 0.000 1.114 210 S CA -0.547 57.782 58.200 0.216 0.000 1.063 210 S CB 0.172 63.642 63.200 0.451 0.000 0.996 210 S HN 0.875 nan 8.310 nan 0.000 0.478 211 I N 3.867 124.423 120.570 -0.023 0.000 2.842 211 I HA 0.358 4.528 4.170 0.000 0.000 0.296 211 I C -1.603 174.031 176.117 -0.804 0.000 1.538 211 I CA -0.666 60.421 61.300 -0.355 0.000 0.994 211 I CB 1.757 39.647 38.000 -0.184 0.000 1.372 211 I HN 0.587 nan 8.210 nan 0.000 0.478 212 N N 5.139 123.205 118.700 -1.057 0.000 2.415 212 N HA 0.145 4.885 4.740 0.000 0.000 0.250 212 N C 0.301 175.693 175.510 -0.197 0.000 1.127 212 N CA 0.290 52.846 53.050 -0.822 0.000 0.945 212 N CB 0.694 38.875 38.487 -0.511 0.000 1.196 212 N HN 0.607 nan 8.380 nan 0.000 0.499 213 E N 1.657 121.786 120.200 -0.118 0.000 2.516 213 E HA -0.039 4.311 4.350 0.000 0.000 0.199 213 E C 1.438 177.965 176.600 -0.121 0.000 1.069 213 E CA 0.161 56.604 56.400 0.071 0.000 0.876 213 E CB 0.163 29.927 29.700 0.105 0.000 0.843 213 E HN 0.726 nan 8.360 nan 0.000 0.530 214 G N 0.370 108.999 108.800 -0.286 0.000 2.470 214 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 214 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 214 G C 0.894 175.480 174.900 -0.524 0.000 1.121 214 G CA 0.395 45.254 45.100 -0.403 0.000 0.766 214 G HN 0.328 nan 8.290 nan 0.000 0.553 215 Y N 0.580 120.655 120.300 -0.375 0.000 2.470 215 Y HA 0.414 4.964 4.550 0.000 0.000 0.284 215 Y C 2.567 177.763 175.900 -1.172 0.000 1.188 215 Y CA -0.317 57.422 58.100 -0.602 0.000 1.269 215 Y CB 0.150 38.313 38.460 -0.494 0.000 1.094 215 Y HN 0.219 nan 8.280 nan 0.000 0.518 216 A N 1.128 123.425 122.820 -0.873 0.000 1.927 216 A HA -0.333 3.987 4.320 0.000 0.000 0.220 216 A C 2.217 179.557 177.584 -0.406 0.000 1.185 216 A CA 2.130 53.751 52.037 -0.693 0.000 0.639 216 A CB -0.514 18.390 19.000 -0.160 0.000 0.820 216 A HN 0.484 nan 8.150 nan 0.000 0.451 217 K N -0.339 119.903 120.400 -0.264 0.000 2.442 217 K HA -0.145 4.175 4.320 0.000 0.000 0.199 217 K C 0.859 177.391 176.600 -0.114 0.000 1.044 217 K CA 1.604 57.811 56.287 -0.134 0.000 0.941 217 K CB -0.097 32.348 32.500 -0.091 0.000 0.759 217 K HN 0.675 nan 8.250 nan 0.000 0.472 218 E N -0.608 119.473 120.200 -0.198 0.000 2.583 218 E HA 0.095 4.445 4.350 0.000 0.000 0.213 218 E C -0.758 175.857 176.600 0.025 0.000 0.989 218 E CA -0.514 55.837 56.400 -0.082 0.000 0.991 218 E CB 0.371 30.038 29.700 -0.055 0.000 1.040 218 E HN 0.020 nan 8.360 nan 0.000 0.481 219 F N 2.749 122.721 119.950 0.037 0.000 2.459 219 F HA 0.081 4.608 4.527 0.000 0.000 0.346 219 F C 1.117 176.931 175.800 0.023 0.000 1.128 219 F CA -1.776 56.239 58.000 0.025 0.000 1.268 219 F CB 0.171 39.180 39.000 0.015 0.000 1.161 219 F HN -0.021 nan 8.300 nan 0.000 0.583 220 D N 2.418 122.964 120.400 0.243 0.000 2.360 220 D HA 0.146 4.786 4.640 0.000 0.000 0.242 220 D C -2.200 174.154 176.300 0.090 0.000 1.184 220 D CA -1.552 52.532 54.000 0.140 0.000 0.930 220 D CB 0.038 40.924 40.800 0.143 0.000 1.161 220 D HN 0.150 nan 8.370 nan 0.000 0.447 221 P HA -0.147 nan 4.420 nan 0.000 0.217 221 P C 1.124 178.470 177.300 0.077 0.000 1.148 221 P CA 2.337 65.510 63.100 0.121 0.000 0.828 221 P CB -0.029 31.766 31.700 0.159 0.000 0.783 222 A N -0.597 122.097 122.820 -0.210 0.000 1.873 222 A HA -0.153 4.167 4.320 0.000 0.000 0.215 222 A C 2.116 179.438 177.584 -0.436 0.000 1.186 222 A CA 1.290 52.928 52.037 -0.666 0.000 0.616 222 A CB -1.415 16.681 19.000 -1.507 0.000 0.823 222 A HN 0.020 nan 8.150 nan 0.000 0.442 223 I N 0.266 120.628 120.570 -0.346 0.000 2.179 223 I HA -0.185 3.985 4.170 0.000 0.000 0.242 223 I C 2.530 178.563 176.117 -0.141 0.000 1.088 223 I CA 2.020 63.164 61.300 -0.259 0.000 1.357 223 I CB -1.922 35.850 38.000 -0.380 0.000 1.051 223 I HN 0.249 nan 8.210 nan 0.000 0.409 224 T N 0.263 114.794 114.554 -0.038 0.000 2.684 224 T HA -0.243 4.107 4.350 0.000 0.000 0.267 224 T C 1.870 176.570 174.700 0.001 0.000 1.036 224 T CA 1.723 63.851 62.100 0.047 0.000 1.148 224 T CB -0.204 68.721 68.868 0.095 0.000 0.863 224 T HN 0.401 nan 8.240 nan 0.000 0.436 225 E N -0.474 119.721 120.200 -0.009 0.000 2.072 225 E HA -0.161 4.189 4.350 0.000 0.000 0.191 225 E C 2.036 178.599 176.600 -0.062 0.000 0.985 225 E CA 0.882 57.272 56.400 -0.017 0.000 0.801 225 E CB -0.201 29.509 29.700 0.017 0.000 0.750 225 E HN 0.586 nan 8.360 nan 0.000 0.452 226 Y N 1.276 121.454 120.300 -0.204 0.000 2.128 226 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 226 Y C 1.989 177.722 175.900 -0.278 0.000 1.154 226 Y CA 1.928 59.886 58.100 -0.238 0.000 1.149 226 Y CB -0.253 38.053 38.460 -0.256 0.000 0.976 226 Y HN 0.046 nan 8.280 nan 0.000 0.505 227 I N -0.113 120.300 120.570 -0.260 0.000 2.286 227 I HA -0.317 3.853 4.170 0.000 0.000 0.248 227 I C 2.397 178.313 176.117 -0.335 0.000 1.115 227 I CA 1.660 62.718 61.300 -0.402 0.000 1.392 227 I CB -0.443 37.452 38.000 -0.175 0.000 1.065 227 I HN 0.266 nan 8.210 nan 0.000 0.418 228 Q N 1.350 121.056 119.800 -0.158 0.000 2.124 228 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 228 Q C 2.211 178.181 176.000 -0.050 0.000 0.977 228 Q CA 1.691 57.484 55.803 -0.017 0.000 0.850 228 Q CB -0.092 28.638 28.738 -0.015 0.000 0.901 228 Q HN 0.344 nan 8.270 nan 0.000 0.429 229 R N -0.396 119.974 120.500 -0.217 0.000 2.115 229 R HA -0.059 4.282 4.340 0.000 0.000 0.230 229 R C 2.005 178.081 176.300 -0.374 0.000 1.111 229 R CA 1.142 57.089 56.100 -0.254 0.000 0.976 229 R CB -0.071 30.036 30.300 -0.323 0.000 0.870 229 R HN 0.084 nan 8.270 nan 0.000 0.445 230 K N 1.041 121.072 120.400 -0.614 0.000 2.148 230 K HA -0.096 4.224 4.320 0.000 0.000 0.204 230 K C 1.766 178.151 176.600 -0.359 0.000 1.050 230 K CA 1.375 57.250 56.287 -0.687 0.000 0.942 230 K CB 0.030 31.862 32.500 -1.113 0.000 0.724 230 K HN 0.231 nan 8.250 nan 0.000 0.446 231 K N -0.811 119.397 120.400 -0.319 0.000 2.128 231 K HA 0.091 4.411 4.320 0.000 0.000 0.202 231 K C 0.226 176.499 176.600 -0.546 0.000 1.050 231 K CA 0.529 56.594 56.287 -0.371 0.000 0.966 231 K CB 0.262 32.540 32.500 -0.370 0.000 0.759 231 K HN -0.032 nan 8.250 nan 0.000 0.454 232 F N 1.653 121.539 119.950 -0.107 0.000 2.550 232 F HA 0.303 4.830 4.527 0.000 0.000 0.348 232 F C -2.548 173.198 175.800 -0.090 0.000 1.219 232 F CA -2.661 55.294 58.000 -0.074 0.000 1.203 232 F CB 0.933 39.895 39.000 -0.063 0.000 1.436 232 F HN -0.289 nan 8.300 nan 0.000 0.541 233 P HA 0.039 nan 4.420 nan 0.000 0.262 233 P C -1.953 175.360 177.300 0.021 0.000 1.199 233 P CA -0.756 62.337 63.100 -0.011 0.000 0.763 233 P CB 0.583 32.278 31.700 -0.009 0.000 0.790 234 P HA -0.180 nan 4.420 nan 0.000 0.218 234 P C 0.768 178.075 177.300 0.011 0.000 1.148 234 P CA 1.445 64.550 63.100 0.009 0.000 0.822 234 P CB -0.096 31.600 31.700 -0.007 0.000 0.784 235 D N -2.395 118.010 120.400 0.009 0.000 2.328 235 D HA -0.036 4.604 4.640 0.000 0.000 0.226 235 D C 0.166 176.476 176.300 0.017 0.000 1.066 235 D CA -0.105 53.902 54.000 0.012 0.000 0.861 235 D CB -1.045 39.762 40.800 0.013 0.000 0.912 235 D HN -0.022 nan 8.370 nan 0.000 0.521 236 N N -0.008 118.705 118.700 0.021 0.000 2.800 236 N HA -0.175 4.566 4.740 0.000 0.000 0.250 236 N C -0.161 175.361 175.510 0.020 0.000 1.078 236 N CA 1.051 54.114 53.050 0.023 0.000 0.804 236 N CB -1.920 36.580 38.487 0.021 0.000 1.135 236 N HN 0.574 nan 8.380 nan 0.000 0.565 237 S N -0.681 115.033 115.700 0.023 0.000 2.626 237 S HA 0.612 5.082 4.470 0.000 0.000 0.257 237 S C 0.808 175.425 174.600 0.029 0.000 1.288 237 S CA -0.189 58.028 58.200 0.029 0.000 0.980 237 S CB 1.257 64.484 63.200 0.045 0.000 0.975 237 S HN 0.465 nan 8.310 nan 0.000 0.577 238 A N 1.462 124.301 122.820 0.032 0.000 2.450 238 A HA 0.534 4.854 4.320 0.000 0.000 0.255 238 A C -2.239 175.384 177.584 0.065 0.000 1.096 238 A CA -1.268 50.784 52.037 0.025 0.000 0.778 238 A CB -1.085 17.919 19.000 0.006 0.000 1.031 238 A HN 0.666 nan 8.150 nan 0.000 0.494 239 P HA 0.156 nan 4.420 nan 0.000 0.269 239 P C -0.600 176.814 177.300 0.190 0.000 1.215 239 P CA 0.162 63.301 63.100 0.065 0.000 0.780 239 P CB 0.192 31.867 31.700 -0.041 0.000 0.898 240 Y N 0.472 120.770 120.300 -0.002 0.000 2.357 240 Y HA 0.405 4.955 4.550 0.000 0.000 0.340 240 Y C 1.580 177.572 175.900 0.153 0.000 1.260 240 Y CA 0.126 58.282 58.100 0.093 0.000 1.425 240 Y CB -0.084 38.475 38.460 0.165 0.000 1.326 240 Y HN 0.372 nan 8.280 nan 0.000 0.580 241 G N 0.065 108.999 108.800 0.223 0.000 2.476 241 G HA2 0.572 4.532 3.960 0.000 0.000 0.286 241 G HA3 0.572 4.532 3.960 0.000 0.000 0.286 241 G C -1.304 173.634 174.900 0.065 0.000 1.177 241 G CA -0.383 44.790 45.100 0.121 0.000 0.870 241 G HN 0.784 nan 8.290 nan 0.000 0.528 242 A N 1.328 124.093 122.820 -0.092 0.000 2.350 242 A HA 0.912 5.232 4.320 0.000 0.000 0.324 242 A C -0.167 177.318 177.584 -0.165 0.000 1.118 242 A CA -0.760 51.038 52.037 -0.397 0.000 0.783 242 A CB 1.353 20.054 19.000 -0.497 0.000 1.236 242 A HN 0.544 nan 8.150 nan 0.000 0.457 243 R N 0.663 121.084 120.500 -0.132 0.000 2.535 243 R HA 0.341 4.681 4.340 0.000 0.000 0.274 243 R C -2.393 173.993 176.300 0.143 0.000 1.090 243 R CA -0.416 55.696 56.100 0.021 0.000 0.930 243 R CB 1.634 31.963 30.300 0.048 0.000 1.223 243 R HN 0.790 nan 8.270 nan 0.000 0.441 244 Y N 2.366 122.671 120.300 0.007 0.000 2.379 244 Y HA 0.157 4.707 4.550 0.000 0.000 0.342 244 Y C 0.518 176.461 175.900 0.071 0.000 1.126 244 Y CA -0.420 57.721 58.100 0.068 0.000 1.310 244 Y CB 0.877 39.369 38.460 0.053 0.000 1.115 244 Y HN 0.356 nan 8.280 nan 0.000 0.505 245 V N 3.322 123.145 119.914 -0.152 0.000 2.407 245 V HA -0.061 4.059 4.120 0.000 0.000 0.248 245 V C 1.823 177.784 176.094 -0.222 0.000 1.055 245 V CA 2.464 64.681 62.300 -0.139 0.000 1.049 245 V CB -0.813 30.939 31.823 -0.118 0.000 0.662 245 V HN 1.186 nan 8.190 nan 0.000 0.455 246 G N -0.720 107.765 108.800 -0.525 0.000 2.195 246 G HA2 -0.207 3.753 3.960 0.000 0.000 0.224 246 G HA3 -0.207 3.753 3.960 0.000 0.000 0.224 246 G C 0.293 175.090 174.900 -0.171 0.000 0.990 246 G CA 0.148 45.022 45.100 -0.376 0.000 0.639 246 G HN 0.521 nan 8.290 nan 0.000 0.514 247 S N 0.600 116.196 115.700 -0.173 0.000 2.530 247 S HA 0.565 5.035 4.470 0.000 0.000 0.322 247 S C 1.079 175.578 174.600 -0.168 0.000 1.085 247 S CA 0.128 58.266 58.200 -0.104 0.000 1.096 247 S CB 1.536 64.687 63.200 -0.081 0.000 0.988 247 S HN 0.398 nan 8.310 nan 0.000 0.466 248 M N 3.883 123.406 119.600 -0.128 0.000 2.082 248 M HA -0.113 4.368 4.480 0.000 0.000 0.258 248 M C 1.934 177.981 176.300 -0.422 0.000 1.069 248 M CA 2.035 57.171 55.300 -0.274 0.000 1.102 248 M CB -0.276 32.244 32.600 -0.132 0.000 1.336 248 M HN 0.574 nan 8.290 nan 0.000 0.404 249 V N 0.628 120.345 119.914 -0.329 0.000 2.332 249 V HA -0.258 3.862 4.120 0.000 0.000 0.248 249 V C 2.332 178.169 176.094 -0.429 0.000 1.055 249 V CA 2.308 64.330 62.300 -0.462 0.000 1.038 249 V CB -0.827 30.791 31.823 -0.341 0.000 0.651 249 V HN 0.633 nan 8.190 nan 0.000 0.450 250 A N -0.796 121.856 122.820 -0.280 0.000 1.897 250 A HA -0.175 4.145 4.320 0.000 0.000 0.215 250 A C 2.031 179.491 177.584 -0.208 0.000 1.181 250 A CA 1.690 53.611 52.037 -0.195 0.000 0.620 250 A CB -0.678 18.242 19.000 -0.134 0.000 0.821 250 A HN 0.622 nan 8.150 nan 0.000 0.443 251 D N -0.256 119.974 120.400 -0.284 0.000 2.144 251 D HA -0.080 4.560 4.640 0.000 0.000 0.200 251 D C 2.052 178.145 176.300 -0.345 0.000 0.978 251 D CA 1.323 55.167 54.000 -0.260 0.000 0.833 251 D CB -0.134 40.539 40.800 -0.212 0.000 0.961 251 D HN 0.222 nan 8.370 nan 0.000 0.470 252 V N 0.620 120.211 119.914 -0.539 0.000 2.453 252 V HA -0.213 3.907 4.120 0.000 0.000 0.247 252 V C 2.301 178.250 176.094 -0.242 0.000 1.048 252 V CA 1.467 63.503 62.300 -0.440 0.000 1.049 252 V CB -0.491 31.019 31.823 -0.521 0.000 0.672 252 V HN 0.205 nan 8.190 nan 0.000 0.457 253 H N 0.716 119.577 119.070 -0.348 0.000 2.353 253 H HA -0.146 4.410 4.556 0.000 0.000 0.300 253 H C 2.439 177.672 175.328 -0.159 0.000 1.090 253 H CA 2.182 58.130 56.048 -0.166 0.000 1.327 253 H CB -0.109 29.579 29.762 -0.124 0.000 1.383 253 H HN 0.232 nan 8.280 nan 0.000 0.508 254 R N -0.503 119.836 120.500 -0.268 0.000 2.096 254 R HA -0.112 4.229 4.340 0.000 0.000 0.235 254 R C 1.739 177.880 176.300 -0.265 0.000 1.127 254 R CA 1.794 57.648 56.100 -0.411 0.000 0.968 254 R CB -0.227 29.894 30.300 -0.298 0.000 0.861 254 R HN 0.373 nan 8.270 nan 0.000 0.440 255 T N 1.725 116.201 114.554 -0.131 0.000 2.746 255 T HA -0.146 4.204 4.350 0.000 0.000 0.267 255 T C 1.660 176.343 174.700 -0.028 0.000 1.039 255 T CA 1.183 63.274 62.100 -0.015 0.000 1.142 255 T CB -0.194 68.697 68.868 0.038 0.000 0.866 255 T HN 0.159 nan 8.240 nan 0.000 0.444 256 L N 2.147 123.316 121.223 -0.090 0.000 2.017 256 L HA -0.045 4.296 4.340 0.000 0.000 0.208 256 L C 2.542 179.358 176.870 -0.089 0.000 1.073 256 L CA 1.669 56.468 54.840 -0.069 0.000 0.745 256 L CB -0.669 41.361 42.059 -0.047 0.000 0.894 256 L HN 0.276 nan 8.230 nan 0.000 0.432 257 V N -4.088 115.703 119.914 -0.205 0.000 2.788 257 V HA -0.123 3.998 4.120 0.000 0.000 0.251 257 V C 1.976 178.170 176.094 0.165 0.000 1.068 257 V CA 1.214 63.453 62.300 -0.102 0.000 1.090 257 V CB -1.041 30.627 31.823 -0.258 0.000 0.710 257 V HN 0.528 nan 8.190 nan 0.000 0.467 258 Y N 1.425 121.673 120.300 -0.087 0.000 2.507 258 Y HA 0.546 5.096 4.550 0.000 0.000 0.263 258 Y C 1.620 177.501 175.900 -0.032 0.000 1.093 258 Y CA -0.077 57.992 58.100 -0.052 0.000 1.285 258 Y CB 0.816 39.251 38.460 -0.042 0.000 1.115 258 Y HN 0.560 nan 8.280 nan 0.000 0.533 259 G N 0.360 109.244 108.800 0.139 0.000 2.710 259 G HA2 0.212 4.172 3.960 0.000 0.000 0.668 259 G HA3 0.212 4.172 3.960 0.000 0.000 0.668 259 G C -0.051 174.925 174.900 0.126 0.000 1.320 259 G CA -0.626 44.534 45.100 0.099 0.000 0.860 259 G HN 0.961 nan 8.290 nan 0.000 0.538 260 G N -1.220 107.666 108.800 0.144 0.000 2.378 260 G HA2 0.432 4.392 3.960 0.000 0.000 0.198 260 G HA3 0.432 4.392 3.960 0.000 0.000 0.198 260 G C -0.499 174.551 174.900 0.251 0.000 1.223 260 G CA 0.186 45.420 45.100 0.222 0.000 1.088 260 G HN 2.269 nan 8.290 nan 0.000 0.530 261 I N -0.656 120.100 120.570 0.309 0.000 2.802 261 I HA 0.752 4.922 4.170 0.000 0.000 0.298 261 I C -1.567 174.748 176.117 0.330 0.000 1.176 261 I CA -1.227 60.244 61.300 0.285 0.000 1.025 261 I CB 1.919 40.080 38.000 0.268 0.000 1.243 261 I HN 0.816 nan 8.210 nan 0.000 0.424 262 F N 7.870 127.901 119.950 0.135 0.000 2.520 262 F HA 0.769 5.296 4.527 0.000 0.000 0.322 262 F C -1.386 174.490 175.800 0.127 0.000 1.103 262 F CA -0.598 57.488 58.000 0.143 0.000 0.926 262 F CB 1.733 40.800 39.000 0.112 0.000 1.154 262 F HN 0.284 nan 8.300 nan 0.000 0.453 263 M N 6.267 125.419 119.600 -0.747 0.000 2.433 263 M HA 0.319 4.799 4.480 0.000 0.000 0.290 263 M C -2.043 173.896 176.300 -0.601 0.000 1.173 263 M CA -0.713 54.268 55.300 -0.531 0.000 0.905 263 M CB 2.689 35.121 32.600 -0.280 0.000 1.692 263 M HN 0.617 nan 8.290 nan 0.000 0.462 264 Y N 3.869 123.955 120.300 -0.356 0.000 2.517 264 Y HA 0.414 4.964 4.550 0.000 0.000 0.346 264 Y C -2.762 173.092 175.900 -0.075 0.000 1.113 264 Y CA -1.859 56.146 58.100 -0.158 0.000 1.295 264 Y CB 0.999 39.434 38.460 -0.041 0.000 1.094 264 Y HN 0.332 nan 8.280 nan 0.000 0.608 265 P HA 0.418 nan 4.420 nan 0.000 0.282 265 P C -0.430 176.973 177.300 0.171 0.000 1.287 265 P CA -0.364 62.785 63.100 0.081 0.000 0.792 265 P CB 1.331 33.016 31.700 -0.024 0.000 1.163 266 A N 1.282 124.183 122.820 0.135 0.000 2.366 266 A HA 0.436 4.757 4.320 0.000 0.000 0.249 266 A C 0.401 178.056 177.584 0.119 0.000 1.084 266 A CA 0.094 52.200 52.037 0.116 0.000 0.794 266 A CB -0.806 18.242 19.000 0.080 0.000 1.034 266 A HN 0.832 nan 8.150 nan 0.000 0.491 267 N N -0.715 118.013 118.700 0.048 0.000 3.039 267 N HA 0.264 5.004 4.740 0.000 0.000 0.257 267 N C 0.283 175.789 175.510 -0.007 0.000 1.497 267 N CA -0.398 52.654 53.050 0.004 0.000 0.861 267 N CB 0.827 39.228 38.487 -0.144 0.000 1.479 267 N HN 0.486 nan 8.380 nan 0.000 0.547 268 K N 0.230 120.627 120.400 -0.005 0.000 2.000 268 K HA -0.262 4.058 4.320 0.000 0.000 0.218 268 K C 1.444 178.047 176.600 0.005 0.000 1.053 268 K CA 2.099 58.391 56.287 0.008 0.000 0.946 268 K CB -0.247 32.264 32.500 0.017 0.000 0.723 268 K HN 0.591 nan 8.250 nan 0.000 0.446 269 K N -0.257 120.144 120.400 0.001 0.000 2.283 269 K HA -0.022 4.299 4.320 0.000 0.000 0.202 269 K C -0.285 176.312 176.600 -0.005 0.000 1.048 269 K CA 1.133 57.424 56.287 0.007 0.000 0.948 269 K CB 0.211 32.729 32.500 0.030 0.000 0.742 269 K HN 0.012 nan 8.250 nan 0.000 0.458 270 S N 1.834 117.520 115.700 -0.023 0.000 2.130 270 S HA 0.192 4.662 4.470 0.000 0.000 0.165 270 S C -2.153 172.452 174.600 0.008 0.000 1.677 270 S CA -1.148 57.046 58.200 -0.011 0.000 1.227 270 S CB 1.561 64.754 63.200 -0.012 0.000 1.115 270 S HN 0.207 nan 8.310 nan 0.000 0.452 271 P HA -0.132 nan 4.420 nan 0.000 0.218 271 P C 0.334 177.647 177.300 0.021 0.000 1.146 271 P CA 1.171 64.283 63.100 0.020 0.000 0.813 271 P CB 0.180 31.889 31.700 0.015 0.000 0.778 272 K N -0.238 120.169 120.400 0.012 0.000 2.593 272 K HA 0.399 4.719 4.320 0.000 0.000 0.208 272 K C 0.626 177.229 176.600 0.005 0.000 1.051 272 K CA 0.091 56.381 56.287 0.006 0.000 1.111 272 K CB 0.591 33.087 32.500 -0.006 0.000 0.849 272 K HN 0.151 nan 8.250 nan 0.000 0.479 273 G N 1.781 110.597 108.800 0.027 0.000 2.756 273 G HA2 -0.277 3.683 3.960 0.000 0.000 0.678 273 G HA3 -0.277 3.683 3.960 0.000 0.000 0.678 273 G C -0.021 174.847 174.900 -0.053 0.000 1.349 273 G CA -0.151 44.975 45.100 0.042 0.000 0.847 273 G HN 0.251 nan 8.290 nan 0.000 0.548 274 K N -0.776 119.488 120.400 -0.227 0.000 2.262 274 K HA 0.291 4.611 4.320 0.000 0.000 0.200 274 K C 1.364 177.789 176.600 -0.291 0.000 1.058 274 K CA -0.103 55.987 56.287 -0.328 0.000 0.974 274 K CB -0.088 32.062 32.500 -0.584 0.000 0.910 274 K HN 0.522 nan 8.250 nan 0.000 0.484 275 L N 3.454 124.458 121.223 -0.365 0.000 2.485 275 L HA 0.078 4.418 4.340 0.000 0.000 0.275 275 L C 0.021 176.820 176.870 -0.118 0.000 1.207 275 L CA -0.287 54.445 54.840 -0.181 0.000 0.855 275 L CB 0.206 42.205 42.059 -0.101 0.000 1.114 275 L HN 0.109 nan 8.230 nan 0.000 0.485 276 R N 1.640 122.071 120.500 -0.116 0.000 2.390 276 R HA 0.127 4.467 4.340 0.000 0.000 0.291 276 R C 0.687 176.808 176.300 -0.298 0.000 1.070 276 R CA -0.514 55.441 56.100 -0.241 0.000 1.014 276 R CB 0.600 30.647 30.300 -0.422 0.000 1.007 276 R HN 0.470 nan 8.270 nan 0.000 0.466 277 L N 3.020 124.094 121.223 -0.249 0.000 2.017 277 L HA -0.119 4.221 4.340 0.000 0.000 0.208 277 L C 1.211 177.967 176.870 -0.192 0.000 1.073 277 L CA 1.841 56.577 54.840 -0.173 0.000 0.745 277 L CB -0.393 41.596 42.059 -0.117 0.000 0.894 277 L HN 0.648 nan 8.230 nan 0.000 0.432 278 L N -1.167 119.864 121.223 -0.319 0.000 2.093 278 L HA -0.164 4.176 4.340 0.000 0.000 0.208 278 L C 1.682 178.500 176.870 -0.086 0.000 1.085 278 L CA 1.680 56.410 54.840 -0.183 0.000 0.755 278 L CB -0.808 41.155 42.059 -0.160 0.000 0.904 278 L HN 0.599 nan 8.230 nan 0.000 0.435 279 Y N -4.317 116.005 120.300 0.036 0.000 2.641 279 Y HA 0.487 5.038 4.550 0.001 0.000 0.248 279 Y C 1.300 177.218 175.900 0.029 0.000 1.170 279 Y CA -0.714 57.410 58.100 0.038 0.000 1.201 279 Y CB -0.566 37.903 38.460 0.015 0.000 1.232 279 Y HN 0.107 nan 8.280 nan 0.000 0.537 280 E N -0.485 119.742 120.200 0.045 0.000 3.596 280 E HA 0.077 4.428 4.350 0.000 0.000 0.188 280 E C 1.391 178.000 176.600 0.014 0.000 1.232 280 E CA 0.689 57.123 56.400 0.057 0.000 1.460 280 E CB -0.283 29.451 29.700 0.058 0.000 1.513 280 E HN 0.266 nan 8.360 nan 0.000 0.530 281 C N 1.860 121.153 119.300 -0.012 0.000 2.442 281 C HA -0.058 4.402 4.460 0.000 0.000 0.279 281 C C 2.429 177.437 174.990 0.029 0.000 1.237 281 C CA 0.770 59.797 59.018 0.015 0.000 1.722 281 C CB -1.069 26.669 27.740 -0.004 0.000 2.056 281 C HN 0.440 nan 8.230 nan 0.000 0.469 282 N N 1.108 119.821 118.700 0.021 0.000 2.043 282 N HA -0.082 4.658 4.740 0.000 0.000 0.193 282 N C -0.564 174.978 175.510 0.054 0.000 1.037 282 N CA 1.720 54.803 53.050 0.055 0.000 0.851 282 N CB -1.751 36.784 38.487 0.081 0.000 1.027 282 N HN 0.352 nan 8.380 nan 0.000 0.422 283 P HA -0.085 nan 4.420 nan 0.000 0.215 283 P C 1.521 178.850 177.300 0.048 0.000 1.153 283 P CA 1.277 64.362 63.100 -0.026 0.000 0.853 283 P CB 0.050 31.712 31.700 -0.063 0.000 0.788 284 M N -1.389 118.239 119.600 0.046 0.000 2.254 284 M HA -0.007 4.473 4.480 0.000 0.000 0.265 284 M C 2.076 178.423 176.300 0.078 0.000 1.066 284 M CA 1.475 56.808 55.300 0.055 0.000 1.123 284 M CB -1.923 30.673 32.600 -0.007 0.000 1.388 284 M HN -0.112 nan 8.290 nan 0.000 0.425 285 A N -0.969 121.902 122.820 0.086 0.000 1.930 285 A HA -0.194 4.126 4.320 0.000 0.000 0.217 285 A C 2.163 179.807 177.584 0.100 0.000 1.175 285 A CA 1.126 53.214 52.037 0.084 0.000 0.627 285 A CB -0.998 18.049 19.000 0.079 0.000 0.815 285 A HN 0.482 nan 8.150 nan 0.000 0.443 286 Y N 0.413 120.711 120.300 -0.003 0.000 2.163 286 Y HA -0.163 4.388 4.550 0.000 0.000 0.288 286 Y C 2.355 178.249 175.900 -0.010 0.000 1.136 286 Y CA 1.965 60.058 58.100 -0.012 0.000 1.147 286 Y CB -0.218 38.218 38.460 -0.039 0.000 0.987 286 Y HN 0.067 nan 8.280 nan 0.000 0.509 287 V N 0.229 120.233 119.914 0.150 0.000 2.287 287 V HA -0.376 3.744 4.120 0.000 0.000 0.248 287 V C 2.443 178.536 176.094 -0.002 0.000 1.053 287 V CA 2.043 64.382 62.300 0.066 0.000 1.027 287 V CB -0.643 31.257 31.823 0.129 0.000 0.646 287 V HN 0.452 nan 8.190 nan 0.000 0.447 288 M N -0.523 119.091 119.600 0.023 0.000 2.065 288 M HA -0.182 4.298 4.480 0.000 0.000 0.259 288 M C 2.236 178.517 176.300 -0.032 0.000 1.069 288 M CA 1.790 57.095 55.300 0.009 0.000 1.110 288 M CB -1.165 31.454 32.600 0.032 0.000 1.328 288 M HN 0.449 nan 8.290 nan 0.000 0.405 289 E N -0.411 119.751 120.200 -0.063 0.000 2.110 289 E HA -0.175 4.175 4.350 0.000 0.000 0.193 289 E C 1.889 178.404 176.600 -0.141 0.000 0.988 289 E CA 0.738 57.083 56.400 -0.092 0.000 0.804 289 E CB -0.013 29.628 29.700 -0.099 0.000 0.745 289 E HN 0.316 nan 8.360 nan 0.000 0.458 290 K N 0.142 120.406 120.400 -0.227 0.000 2.362 290 K HA -0.017 4.303 4.320 0.000 0.000 0.200 290 K C 1.502 178.038 176.600 -0.106 0.000 1.046 290 K CA 0.615 56.770 56.287 -0.219 0.000 0.952 290 K CB 0.136 32.446 32.500 -0.317 0.000 0.753 290 K HN 0.040 nan 8.250 nan 0.000 0.466 291 A N -0.122 122.654 122.820 -0.073 0.000 2.345 291 A HA 0.360 4.680 4.320 0.000 0.000 0.225 291 A C 1.129 178.698 177.584 -0.025 0.000 1.243 291 A CA 0.659 52.674 52.037 -0.037 0.000 0.875 291 A CB -0.002 18.987 19.000 -0.018 0.000 0.929 291 A HN 0.292 nan 8.150 nan 0.000 0.502 292 G N -1.710 107.070 108.800 -0.033 0.000 2.132 292 G HA2 0.015 3.975 3.960 0.000 0.000 0.234 292 G HA3 0.015 3.975 3.960 0.000 0.000 0.234 292 G C 0.599 175.495 174.900 -0.006 0.000 0.989 292 G CA 0.293 45.382 45.100 -0.018 0.000 0.676 292 G HN 1.337 nan 8.290 nan 0.000 0.522 293 G N -1.220 107.577 108.800 -0.006 0.000 2.705 293 G HA2 0.808 4.769 3.960 0.000 0.000 0.299 293 G HA3 0.808 4.769 3.960 0.000 0.000 0.299 293 G C -0.301 174.604 174.900 0.008 0.000 1.315 293 G CA -1.089 44.017 45.100 0.011 0.000 1.045 293 G HN 0.621 nan 8.290 nan 0.000 0.517 294 L N -0.600 120.634 121.223 0.019 0.000 2.323 294 L HA 0.772 5.112 4.340 0.000 0.000 0.265 294 L C -0.135 176.749 176.870 0.024 0.000 1.012 294 L CA -1.119 53.729 54.840 0.013 0.000 0.820 294 L CB 2.433 44.496 42.059 0.008 0.000 1.334 294 L HN 0.649 nan 8.230 nan 0.000 0.427 295 A N 0.876 123.706 122.820 0.017 0.000 2.476 295 A HA 0.673 4.993 4.320 0.000 0.000 0.280 295 A C -0.755 176.831 177.584 0.004 0.000 1.081 295 A CA -0.359 51.694 52.037 0.027 0.000 0.753 295 A CB 1.779 20.805 19.000 0.043 0.000 1.248 295 A HN 0.577 nan 8.150 nan 0.000 0.424 296 T N 0.009 114.554 114.554 -0.015 0.000 2.883 296 T HA 0.579 4.929 4.350 0.000 0.000 0.296 296 T C 1.199 175.853 174.700 -0.077 0.000 1.117 296 T CA 0.501 62.569 62.100 -0.053 0.000 1.006 296 T CB 1.526 70.345 68.868 -0.083 0.000 1.191 296 T HN 1.174 nan 8.240 nan 0.000 0.508 297 T N -0.701 113.785 114.554 -0.113 0.000 3.081 297 T HA 0.390 4.741 4.350 0.000 0.000 0.255 297 T C 1.555 176.086 174.700 -0.281 0.000 1.113 297 T CA 1.071 63.090 62.100 -0.136 0.000 1.082 297 T CB -0.069 68.729 68.868 -0.117 0.000 0.939 297 T HN 1.555 nan 8.240 nan 0.000 0.506 298 G N 1.148 109.734 108.800 -0.357 0.000 2.211 298 G HA2 -0.184 3.777 3.960 0.000 0.000 0.201 298 G HA3 -0.184 3.777 3.960 0.000 0.000 0.201 298 G C 0.766 175.287 174.900 -0.632 0.000 0.997 298 G CA 0.233 44.899 45.100 -0.724 0.000 0.652 298 G HN 0.541 nan 8.290 nan 0.000 0.500 299 K N 0.009 120.196 120.400 -0.354 0.000 2.548 299 K HA 0.274 4.594 4.320 0.000 0.000 0.209 299 K C 0.520 177.046 176.600 -0.123 0.000 1.420 299 K CA 0.789 56.947 56.287 -0.215 0.000 0.985 299 K CB 1.062 33.455 32.500 -0.178 0.000 1.249 299 K HN 0.636 nan 8.250 nan 0.000 0.557 300 E N 0.148 120.281 120.200 -0.113 0.000 2.413 300 E HA 0.591 4.941 4.350 0.000 0.000 0.277 300 E C -1.424 175.143 176.600 -0.056 0.000 0.958 300 E CA -1.193 55.166 56.400 -0.068 0.000 0.779 300 E CB 1.510 31.179 29.700 -0.051 0.000 1.278 300 E HN -0.005 nan 8.360 nan 0.000 0.456 301 A N 1.513 124.314 122.820 -0.032 0.000 2.488 301 A HA 0.227 4.548 4.320 0.000 0.000 0.249 301 A C 1.090 178.670 177.584 -0.008 0.000 1.083 301 A CA -0.408 51.619 52.037 -0.017 0.000 0.768 301 A CB 0.446 19.444 19.000 -0.004 0.000 1.017 301 A HN 0.521 nan 8.150 nan 0.000 0.496 302 V N 3.406 123.320 119.914 0.000 0.000 2.332 302 V HA -0.265 3.855 4.120 0.000 0.000 0.248 302 V C 2.317 178.428 176.094 0.028 0.000 1.055 302 V CA 2.310 64.616 62.300 0.010 0.000 1.038 302 V CB -0.836 31.001 31.823 0.023 0.000 0.651 302 V HN 0.841 nan 8.190 nan 0.000 0.450 303 L N -0.231 121.020 121.223 0.047 0.000 2.456 303 L HA -0.119 4.221 4.340 0.000 0.000 0.224 303 L C 1.717 178.624 176.870 0.060 0.000 1.148 303 L CA 0.940 55.825 54.840 0.076 0.000 0.825 303 L CB -0.507 41.613 42.059 0.101 0.000 0.937 303 L HN 0.356 nan 8.230 nan 0.000 0.450 304 D N -0.175 120.245 120.400 0.033 0.000 2.350 304 D HA 0.182 4.822 4.640 0.000 0.000 0.213 304 D C 0.885 177.190 176.300 0.008 0.000 1.031 304 D CA 0.226 54.239 54.000 0.022 0.000 0.861 304 D CB 0.371 41.178 40.800 0.011 0.000 0.926 304 D HN 0.211 nan 8.370 nan 0.000 0.520 305 I N 1.459 122.032 120.570 0.004 0.000 2.618 305 I HA -0.045 4.125 4.170 0.000 0.000 0.284 305 I C 0.234 176.342 176.117 -0.014 0.000 1.146 305 I CA -0.152 61.142 61.300 -0.010 0.000 1.425 305 I CB 1.111 39.101 38.000 -0.016 0.000 1.383 305 I HN -0.346 nan 8.210 nan 0.000 0.562 306 V N 8.631 128.531 119.914 -0.023 0.000 2.353 306 V HA 0.193 4.313 4.120 0.000 0.000 0.264 306 V C -1.998 174.070 176.094 -0.044 0.000 1.049 306 V CA -1.592 60.688 62.300 -0.033 0.000 0.896 306 V CB 0.445 32.250 31.823 -0.030 0.000 1.025 306 V HN 0.613 nan 8.190 nan 0.000 0.475 307 P HA 0.161 nan 4.420 nan 0.000 0.268 307 P C 0.797 178.059 177.300 -0.063 0.000 1.205 307 P CA 0.091 63.150 63.100 -0.068 0.000 0.771 307 P CB 0.627 32.271 31.700 -0.092 0.000 0.858 308 T N -2.279 112.243 114.554 -0.054 0.000 2.975 308 T HA 0.252 4.603 4.350 0.000 0.000 0.257 308 T C -0.088 174.586 174.700 -0.043 0.000 1.003 308 T CA -0.032 62.041 62.100 -0.044 0.000 0.932 308 T CB -0.060 68.790 68.868 -0.031 0.000 1.087 308 T HN 0.362 nan 8.240 nan 0.000 0.512 309 D N 0.247 120.616 120.400 -0.052 0.000 2.947 309 D HA 0.398 5.038 4.640 0.000 0.000 0.224 309 D C 1.082 177.326 176.300 -0.093 0.000 1.230 309 D CA -0.781 53.190 54.000 -0.049 0.000 0.871 309 D CB 1.616 42.407 40.800 -0.014 0.000 1.671 309 D HN 0.180 nan 8.370 nan 0.000 0.507 310 I N 0.211 120.695 120.570 -0.143 0.000 2.756 310 I HA -0.009 4.161 4.170 0.000 0.000 0.262 310 I C 0.403 176.301 176.117 -0.366 0.000 1.225 310 I CA 0.935 62.080 61.300 -0.257 0.000 1.472 310 I CB -0.065 37.742 38.000 -0.321 0.000 1.094 310 I HN 0.319 nan 8.210 nan 0.000 0.454 311 H N 1.751 120.817 119.070 -0.006 0.000 2.469 311 H HA 0.329 4.885 4.556 0.000 0.000 0.286 311 H C -0.005 175.288 175.328 -0.060 0.000 1.106 311 H CA -0.335 55.711 56.048 -0.004 0.000 1.055 311 H CB -0.045 29.753 29.762 0.060 0.000 1.618 311 H HN 0.529 nan 8.280 nan 0.000 0.559 312 Q N 1.608 121.391 119.800 -0.029 0.000 2.364 312 Q HA 0.127 4.467 4.340 0.000 0.000 0.267 312 Q C -0.246 175.712 176.000 -0.070 0.000 0.999 312 Q CA -0.017 55.762 55.803 -0.041 0.000 0.886 312 Q CB 0.832 29.534 28.738 -0.061 0.000 1.243 312 Q HN 0.349 nan 8.270 nan 0.000 0.415 313 R N 1.232 121.702 120.500 -0.048 0.000 2.643 313 R HA 0.812 5.152 4.340 0.000 0.000 0.272 313 R C -1.230 175.038 176.300 -0.054 0.000 0.995 313 R CA -0.543 55.520 56.100 -0.062 0.000 1.032 313 R CB 1.865 32.136 30.300 -0.049 0.000 1.126 313 R HN 0.668 nan 8.270 nan 0.000 0.505 314 A N 2.301 125.088 122.820 -0.054 0.000 2.547 314 A HA 0.572 4.892 4.320 0.000 0.000 0.297 314 A C -2.774 174.801 177.584 -0.014 0.000 1.056 314 A CA -1.684 50.332 52.037 -0.034 0.000 0.688 314 A CB 1.785 20.763 19.000 -0.037 0.000 1.282 314 A HN 0.389 nan 8.150 nan 0.000 0.400 315 P HA 0.601 nan 4.420 nan 0.000 0.274 315 P C -0.724 176.589 177.300 0.021 0.000 1.231 315 P CA -0.108 63.011 63.100 0.031 0.000 0.790 315 P CB 0.822 32.527 31.700 0.008 0.000 0.951 316 I N 1.678 122.281 120.570 0.055 0.000 2.722 316 I HA 0.461 4.631 4.170 0.000 0.000 0.292 316 I C -1.716 174.428 176.117 0.046 0.000 1.267 316 I CA -0.834 60.500 61.300 0.056 0.000 1.036 316 I CB 1.367 39.434 38.000 0.110 0.000 1.281 316 I HN 0.170 nan 8.210 nan 0.000 0.423 317 I N 8.080 128.664 120.570 0.023 0.000 2.478 317 I HA 0.474 4.644 4.170 0.000 0.000 0.287 317 I C -1.316 174.836 176.117 0.058 0.000 1.042 317 I CA -0.591 60.712 61.300 0.005 0.000 1.067 317 I CB 1.845 39.806 38.000 -0.066 0.000 1.233 317 I HN 0.390 nan 8.210 nan 0.000 0.431 318 L N 4.273 125.576 121.223 0.133 0.000 2.479 318 L HA 1.157 5.498 4.340 0.000 0.000 0.255 318 L C -0.134 176.825 176.870 0.147 0.000 1.026 318 L CA -0.310 54.608 54.840 0.131 0.000 0.842 318 L CB 1.643 43.795 42.059 0.155 0.000 1.444 318 L HN 0.754 nan 8.230 nan 0.000 0.409 319 G N -0.570 108.293 108.800 0.105 0.000 2.260 319 G HA2 0.169 4.129 3.960 0.000 0.000 0.250 319 G HA3 0.169 4.129 3.960 0.000 0.000 0.250 319 G C -1.137 173.814 174.900 0.084 0.000 1.340 319 G CA -0.429 44.737 45.100 0.109 0.000 1.056 319 G HN 0.842 nan 8.290 nan 0.000 0.471 320 S N 3.282 119.042 115.700 0.099 0.000 2.563 320 S HA 0.275 4.745 4.470 0.000 0.000 0.294 320 S C -0.491 174.153 174.600 0.074 0.000 1.279 320 S CA 0.242 58.493 58.200 0.085 0.000 1.069 320 S CB 1.458 64.722 63.200 0.107 0.000 0.828 320 S HN 0.568 nan 8.310 nan 0.000 0.497 321 P HA -0.215 nan 4.420 nan 0.000 0.216 321 P C 0.946 178.275 177.300 0.047 0.000 1.157 321 P CA 1.451 64.574 63.100 0.039 0.000 0.880 321 P CB 0.208 31.925 31.700 0.028 0.000 0.791 322 E N -0.598 119.639 120.200 0.062 0.000 2.150 322 E HA -0.145 4.205 4.350 0.000 0.000 0.193 322 E C 1.854 178.513 176.600 0.098 0.000 0.985 322 E CA 0.889 57.332 56.400 0.072 0.000 0.814 322 E CB -0.295 29.452 29.700 0.079 0.000 0.752 322 E HN 0.322 nan 8.360 nan 0.000 0.466 323 D N 0.146 120.623 120.400 0.130 0.000 2.123 323 D HA -0.095 4.545 4.640 0.000 0.000 0.200 323 D C 2.078 178.417 176.300 0.065 0.000 0.976 323 D CA 0.770 54.876 54.000 0.177 0.000 0.831 323 D CB 0.040 40.998 40.800 0.262 0.000 0.974 323 D HN 0.034 nan 8.370 nan 0.000 0.469 324 V N 1.151 121.082 119.914 0.027 0.000 2.453 324 V HA -0.164 3.956 4.120 0.000 0.000 0.247 324 V C 2.461 178.527 176.094 -0.046 0.000 1.048 324 V CA 1.566 63.841 62.300 -0.043 0.000 1.049 324 V CB -0.622 31.195 31.823 -0.010 0.000 0.672 324 V HN 0.185 nan 8.190 nan 0.000 0.457 325 T N -0.642 113.910 114.554 -0.004 0.000 2.867 325 T HA -0.203 4.147 4.350 0.000 0.000 0.268 325 T C 1.854 176.555 174.700 0.002 0.000 1.057 325 T CA 1.576 63.677 62.100 0.001 0.000 1.136 325 T CB -0.134 68.744 68.868 0.017 0.000 0.874 325 T HN 0.598 nan 8.240 nan 0.000 0.466 326 E N 0.390 120.602 120.200 0.020 0.000 2.077 326 E HA -0.129 4.221 4.350 0.000 0.000 0.193 326 E C 2.112 178.709 176.600 -0.006 0.000 0.989 326 E CA 0.795 57.223 56.400 0.046 0.000 0.800 326 E CB -0.122 29.663 29.700 0.141 0.000 0.746 326 E HN 0.255 nan 8.360 nan 0.000 0.452 327 L N 0.938 122.071 121.223 -0.150 0.000 2.093 327 L HA -0.110 4.230 4.340 0.000 0.000 0.208 327 L C 2.061 178.912 176.870 -0.032 0.000 1.085 327 L CA 1.382 56.059 54.840 -0.272 0.000 0.755 327 L CB -0.400 41.308 42.059 -0.586 0.000 0.904 327 L HN 0.205 nan 8.230 nan 0.000 0.435 328 L N -0.770 120.453 121.223 -0.001 0.000 2.083 328 L HA -0.205 4.135 4.340 0.000 0.000 0.209 328 L C 2.460 179.362 176.870 0.052 0.000 1.083 328 L CA 1.321 56.194 54.840 0.055 0.000 0.752 328 L CB -0.469 41.589 42.059 -0.002 0.000 0.899 328 L HN 0.344 nan 8.230 nan 0.000 0.433 329 E N 0.151 120.358 120.200 0.012 0.000 2.110 329 E HA -0.207 4.143 4.350 0.000 0.000 0.193 329 E C 2.242 178.826 176.600 -0.026 0.000 0.988 329 E CA 1.098 57.501 56.400 0.004 0.000 0.804 329 E CB -0.032 29.671 29.700 0.005 0.000 0.745 329 E HN 0.513 nan 8.360 nan 0.000 0.458 330 I N -0.083 120.435 120.570 -0.088 0.000 2.353 330 I HA -0.239 3.931 4.170 0.000 0.000 0.248 330 I C 1.873 177.763 176.117 -0.377 0.000 1.119 330 I CA 0.923 62.068 61.300 -0.258 0.000 1.417 330 I CB -0.165 37.633 38.000 -0.337 0.000 1.078 330 I HN 0.102 nan 8.210 nan 0.000 0.421 331 Y N 1.429 121.596 120.300 -0.222 0.000 2.200 331 Y HA -0.252 4.298 4.550 0.000 0.000 0.290 331 Y C 2.743 178.600 175.900 -0.072 0.000 1.137 331 Y CA 1.503 59.507 58.100 -0.160 0.000 1.163 331 Y CB -0.432 37.959 38.460 -0.115 0.000 0.988 331 Y HN 0.192 nan 8.280 nan 0.000 0.518 332 Q N 0.033 119.896 119.800 0.104 0.000 2.084 332 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 332 Q C 2.266 178.310 176.000 0.072 0.000 0.978 332 Q CA 1.790 57.637 55.803 0.074 0.000 0.844 332 Q CB -0.246 28.520 28.738 0.046 0.000 0.898 332 Q HN 0.392 nan 8.270 nan 0.000 0.426 333 K N 0.812 121.246 120.400 0.056 0.000 2.020 333 K HA -0.209 4.112 4.320 0.000 0.000 0.212 333 K C 1.405 178.127 176.600 0.203 0.000 1.050 333 K CA 1.635 57.986 56.287 0.108 0.000 0.929 333 K CB -0.195 32.371 32.500 0.110 0.000 0.714 333 K HN 0.442 nan 8.250 nan 0.000 0.443 334 H N -1.332 117.735 119.070 -0.005 0.000 2.562 334 H HA 0.065 4.621 4.556 0.000 0.000 0.272 334 H C 1.073 176.414 175.328 0.023 0.000 1.019 334 H CA 0.059 56.103 56.048 -0.007 0.000 1.160 334 H CB 0.350 30.087 29.762 -0.043 0.000 1.334 334 H HN 0.366 nan 8.280 nan 0.000 0.611 335 A N 0.325 123.236 122.820 0.151 0.000 2.287 335 A HA 0.380 4.700 4.320 0.000 0.000 0.214 335 A C 2.258 179.882 177.584 0.067 0.000 1.228 335 A CA 0.455 52.553 52.037 0.102 0.000 0.939 335 A CB 0.088 19.148 19.000 0.100 0.000 0.992 335 A HN 0.329 nan 8.150 nan 0.000 0.502 336 A N 0.467 123.326 122.820 0.065 0.000 2.076 336 A HA -0.033 4.287 4.320 0.000 0.000 0.220 336 A C 1.336 178.938 177.584 0.031 0.000 1.160 336 A CA 1.146 53.209 52.037 0.043 0.000 0.653 336 A CB -0.227 18.799 19.000 0.043 0.000 0.801 336 A HN 0.511 nan 8.150 nan 0.000 0.455 337 K N 0.000 120.418 120.400 0.030 0.000 2.780 337 K HA 0.000 4.320 4.320 0.000 0.000 0.191 337 K CA 0.000 56.296 56.287 0.016 0.000 0.838 337 K CB 0.000 32.502 32.500 0.003 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543