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 4fbp_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 0.000 175.533 175.510 0.039 0.000 1.280 9 N CA 0.000 53.069 53.050 0.032 0.000 0.885 9 N CB 0.000 38.509 38.487 0.037 0.000 1.341 10 I N -0.282 120.314 120.570 0.044 0.000 2.934 10 I HA 0.160 nan 4.170 nan 0.000 0.315 10 I C -1.167 174.998 176.117 0.080 0.000 0.997 10 I CA -0.266 61.067 61.300 0.055 0.000 1.184 10 I CB 0.709 38.741 38.000 0.055 0.000 1.400 10 I HN -0.000 8.235 8.210 0.041 0.000 0.549 11 V N 3.561 123.539 119.914 0.106 0.000 2.443 11 V HA 0.249 nan 4.120 nan 0.000 0.293 11 V C -0.568 175.648 176.094 0.203 0.000 1.021 11 V CA -0.565 61.833 62.300 0.163 0.000 0.848 11 V CB 1.235 33.179 31.823 0.200 0.000 0.998 11 V HN 0.421 8.667 8.190 0.094 0.000 0.424 12 T N 3.496 118.158 114.554 0.181 0.000 2.918 12 T HA 0.531 nan 4.350 nan 0.000 0.283 12 T C 0.723 175.521 174.700 0.163 0.000 1.001 12 T CA -1.162 61.042 62.100 0.174 0.000 1.041 12 T CB 1.970 70.900 68.868 0.104 0.000 1.028 12 T HN -0.015 8.315 8.240 0.151 0.000 0.511 13 L N 1.871 123.103 121.223 0.016 0.000 2.043 13 L HA -0.322 nan 4.340 nan 0.000 0.212 13 L C 1.039 177.843 176.870 -0.110 0.000 1.075 13 L CA 3.867 58.472 54.840 -0.390 0.000 0.752 13 L CB -0.253 41.434 42.059 -0.619 0.000 0.891 13 L HN 0.746 8.940 8.230 0.114 0.104 0.432 14 T N 0.449 114.990 114.554 -0.022 0.000 2.746 14 T HA -0.395 nan 4.350 nan 0.000 0.267 14 T C 1.982 176.708 174.700 0.043 0.000 1.039 14 T CA 5.001 67.102 62.100 0.002 0.000 1.142 14 T CB -0.661 68.212 68.868 0.010 0.000 0.866 14 T HN 0.094 8.342 8.240 0.002 -0.006 0.444 15 R N 1.684 122.233 120.500 0.082 0.000 2.092 15 R HA -0.289 nan 4.340 nan 0.000 0.231 15 R C 1.534 177.922 176.300 0.146 0.000 1.119 15 R CA 3.261 59.419 56.100 0.097 0.000 0.970 15 R CB -0.236 30.129 30.300 0.108 0.000 0.864 15 R HN -0.379 7.861 8.270 0.089 0.083 0.440 16 F N 0.249 120.220 119.950 0.034 0.000 2.084 16 F HA -0.348 nan 4.527 nan 0.000 0.296 16 F C 1.623 177.428 175.800 0.008 0.000 1.111 16 F CA 4.144 62.179 58.000 0.059 0.000 1.224 16 F CB 0.264 39.358 39.000 0.156 0.000 0.991 16 F HN -0.178 8.226 8.300 0.304 0.078 0.471 17 V N -0.379 119.655 119.914 0.199 0.000 2.332 17 V HA -0.551 nan 4.120 nan 0.000 0.248 17 V C 1.828 177.894 176.094 -0.047 0.000 1.055 17 V CA 4.775 67.101 62.300 0.043 0.000 1.038 17 V CB -0.810 31.018 31.823 0.008 0.000 0.651 17 V HN 0.231 8.551 8.190 0.217 0.000 0.450 18 M N -0.372 119.214 119.600 -0.023 0.000 2.099 18 M HA -0.412 nan 4.480 nan 0.000 0.262 18 M C 1.516 177.779 176.300 -0.062 0.000 1.067 18 M CA 3.007 58.287 55.300 -0.035 0.000 1.124 18 M CB -0.325 32.268 32.600 -0.013 0.000 1.353 18 M HN -0.305 7.992 8.290 0.010 -0.000 0.410 19 E N -1.080 119.074 120.200 -0.077 0.000 2.204 19 E HA -0.402 nan 4.350 nan 0.000 0.194 19 E C 2.423 178.929 176.600 -0.157 0.000 0.989 19 E CA 2.959 59.301 56.400 -0.096 0.000 0.824 19 E CB -0.133 29.521 29.700 -0.077 0.000 0.756 19 E HN -0.084 8.245 8.360 -0.051 0.000 0.477 20 Q N -0.809 118.832 119.800 -0.265 0.000 2.230 20 Q HA -0.180 nan 4.340 nan 0.000 0.202 20 Q C 2.787 178.704 176.000 -0.139 0.000 0.963 20 Q CA 2.581 58.225 55.803 -0.266 0.000 0.866 20 Q CB -0.364 28.109 28.738 -0.441 0.000 0.931 20 Q HN 0.116 8.182 8.270 -0.318 0.014 0.452 21 G N -0.117 108.619 108.800 -0.106 0.000 2.404 21 G HA2 -0.321 nan 3.960 nan 0.000 0.215 21 G HA3 -0.321 nan 3.960 nan 0.000 0.215 21 G C 1.209 176.084 174.900 -0.043 0.000 1.174 21 G CA 1.687 46.752 45.100 -0.058 0.000 0.780 21 G HN -0.009 8.113 8.290 -0.121 0.095 0.537 22 R N 1.096 121.569 120.500 -0.047 0.000 2.083 22 R HA -0.343 nan 4.340 nan 0.000 0.237 22 R C 2.903 179.184 176.300 -0.033 0.000 1.137 22 R CA 3.225 59.305 56.100 -0.034 0.000 0.951 22 R CB -0.110 30.170 30.300 -0.033 0.000 0.851 22 R HN 0.051 8.287 8.270 -0.056 0.000 0.434 23 K N -1.161 119.210 120.400 -0.048 0.000 2.057 23 K HA -0.230 nan 4.320 nan 0.000 0.206 23 K C 1.507 178.090 176.600 -0.028 0.000 1.050 23 K CA 2.684 58.947 56.287 -0.040 0.000 0.935 23 K CB 0.065 32.532 32.500 -0.056 0.000 0.715 23 K HN -0.229 7.981 8.250 -0.067 0.000 0.439 24 A N -3.069 119.734 122.820 -0.029 0.000 2.209 24 A HA -0.091 nan 4.320 nan 0.000 0.212 24 A C -0.135 177.449 177.584 0.000 0.000 1.158 24 A CA 0.483 52.514 52.037 -0.010 0.000 0.742 24 A CB -0.282 18.714 19.000 -0.006 0.000 0.790 24 A HN -0.363 7.761 8.150 -0.043 0.000 0.472 25 R N -4.436 116.061 120.500 -0.004 0.000 3.267 25 R HA -0.412 nan 4.340 nan 0.000 0.254 25 R C -0.400 175.906 176.300 0.011 0.000 0.993 25 R CA 0.179 56.280 56.100 0.001 0.000 0.670 25 R CB -2.492 27.809 30.300 0.002 0.000 1.125 25 R HN -0.313 7.779 8.270 -0.013 0.171 0.434 26 G N -2.342 106.466 108.800 0.014 0.000 2.488 26 G HA2 0.259 nan 3.960 nan 0.000 0.318 26 G HA3 0.259 nan 3.960 nan 0.000 0.318 26 G C 1.028 175.944 174.900 0.025 0.000 1.188 26 G CA -0.493 44.625 45.100 0.029 0.000 0.944 26 G HN -0.678 7.615 8.290 0.005 0.000 0.495 27 T N -4.391 110.184 114.554 0.035 0.000 3.227 27 T HA 0.002 nan 4.350 nan 0.000 0.257 27 T C 1.317 176.034 174.700 0.027 0.000 1.162 27 T CA 0.162 62.279 62.100 0.028 0.000 1.051 27 T CB -0.854 68.033 68.868 0.032 0.000 0.953 27 T HN 0.326 8.594 8.240 0.046 0.000 0.535 28 G N 1.510 110.327 108.800 0.027 0.000 2.212 28 G HA2 -0.435 nan 3.960 nan 0.000 0.266 28 G HA3 -0.435 nan 3.960 nan 0.000 0.266 28 G C 0.537 175.459 174.900 0.037 0.000 0.978 28 G CA 0.299 45.410 45.100 0.020 0.000 0.632 28 G HN -0.066 8.134 8.290 0.025 0.105 0.537 29 E N 0.789 121.034 120.200 0.074 0.000 2.047 29 E HA -0.337 nan 4.350 nan 0.000 0.191 29 E C 0.963 177.635 176.600 0.119 0.000 0.987 29 E CA 2.753 59.226 56.400 0.120 0.000 0.799 29 E CB -0.080 29.724 29.700 0.173 0.000 0.752 29 E HN -0.463 7.868 8.360 0.077 0.075 0.449 30 M N -1.678 117.984 119.600 0.103 0.000 2.254 30 M HA -0.215 nan 4.480 nan 0.000 0.265 30 M C 1.016 177.256 176.300 -0.099 0.000 1.066 30 M CA 3.798 59.037 55.300 -0.102 0.000 1.123 30 M CB -0.494 31.989 32.600 -0.196 0.000 1.388 30 M HN 0.260 8.642 8.290 0.153 0.000 0.425 31 T N 1.340 115.866 114.554 -0.047 0.000 2.746 31 T HA -0.373 nan 4.350 nan 0.000 0.267 31 T C 2.373 177.042 174.700 -0.051 0.000 1.039 31 T CA 4.508 66.577 62.100 -0.052 0.000 1.142 31 T CB -1.091 67.757 68.868 -0.034 0.000 0.866 31 T HN -0.009 8.220 8.240 -0.019 0.000 0.444 32 Q N 0.940 120.724 119.800 -0.025 0.000 2.170 32 Q HA -0.283 nan 4.340 nan 0.000 0.203 32 Q C 2.357 178.333 176.000 -0.040 0.000 0.976 32 Q CA 2.884 58.676 55.803 -0.019 0.000 0.858 32 Q CB -0.689 28.060 28.738 0.017 0.000 0.907 32 Q HN -0.288 7.979 8.270 -0.005 0.000 0.433 33 L N 0.961 122.146 121.223 -0.064 0.000 2.005 33 L HA -0.235 nan 4.340 nan 0.000 0.207 33 L C 1.685 178.453 176.870 -0.171 0.000 1.072 33 L CA 2.916 57.688 54.840 -0.112 0.000 0.744 33 L CB -0.377 41.580 42.059 -0.170 0.000 0.895 33 L HN -0.270 7.823 8.230 -0.054 0.104 0.433 34 L N -1.969 119.145 121.223 -0.182 0.000 2.083 34 L HA -0.582 nan 4.340 nan 0.000 0.209 34 L C 2.112 178.871 176.870 -0.186 0.000 1.083 34 L CA 3.713 58.430 54.840 -0.205 0.000 0.752 34 L CB -0.812 41.151 42.059 -0.159 0.000 0.899 34 L HN 0.189 8.318 8.230 -0.168 0.000 0.433 35 N N -0.462 118.161 118.700 -0.128 0.000 2.120 35 N HA -0.368 nan 4.740 nan 0.000 0.188 35 N C 2.575 178.023 175.510 -0.103 0.000 1.024 35 N CA 3.403 56.392 53.050 -0.102 0.000 0.852 35 N CB -0.112 38.336 38.487 -0.064 0.000 1.003 35 N HN 0.210 8.525 8.380 -0.109 0.000 0.424 36 S N 1.164 116.802 115.700 -0.104 0.000 2.399 36 S HA -0.286 nan 4.470 nan 0.000 0.231 36 S C 1.783 176.291 174.600 -0.154 0.000 1.022 36 S CA 3.800 61.939 58.200 -0.103 0.000 0.983 36 S CB -0.032 63.116 63.200 -0.086 0.000 0.803 36 S HN -0.307 7.946 8.310 -0.095 0.000 0.480 37 L N 1.619 122.705 121.223 -0.228 0.000 2.072 37 L HA -0.150 nan 4.340 nan 0.000 0.205 37 L C 1.266 177.975 176.870 -0.267 0.000 1.079 37 L CA 2.460 57.104 54.840 -0.326 0.000 0.752 37 L CB -0.671 41.074 42.059 -0.523 0.000 0.906 37 L HN -0.016 7.973 8.230 -0.229 0.103 0.436 38 C N -0.850 118.309 119.300 -0.235 0.000 2.413 38 C HA -0.448 nan 4.460 nan 0.000 0.276 38 C C 1.715 176.703 174.990 -0.003 0.000 1.248 38 C CA 4.061 62.986 59.018 -0.156 0.000 1.742 38 C CB -1.995 25.646 27.740 -0.164 0.000 2.017 38 C HN 0.182 8.264 8.230 -0.246 0.000 0.481 39 T N 1.875 116.411 114.554 -0.030 0.000 2.821 39 T HA -0.340 nan 4.350 nan 0.000 0.267 39 T C 1.802 176.493 174.700 -0.014 0.000 1.046 39 T CA 5.099 67.195 62.100 -0.006 0.000 1.139 39 T CB -0.498 68.353 68.868 -0.028 0.000 0.871 39 T HN -0.215 7.985 8.240 -0.068 0.000 0.454 40 A N 0.974 123.760 122.820 -0.057 0.000 1.929 40 A HA -0.127 nan 4.320 nan 0.000 0.216 40 A C 1.665 179.248 177.584 -0.002 0.000 1.176 40 A CA 3.086 55.088 52.037 -0.058 0.000 0.628 40 A CB -0.788 18.139 19.000 -0.123 0.000 0.816 40 A HN -0.308 7.693 8.150 -0.096 0.091 0.444 41 V N -0.373 119.562 119.914 0.034 0.000 2.332 41 V HA -0.553 nan 4.120 nan 0.000 0.248 41 V C 2.160 178.387 176.094 0.222 0.000 1.055 41 V CA 4.896 67.299 62.300 0.172 0.000 1.038 41 V CB -1.074 30.834 31.823 0.142 0.000 0.651 41 V HN 0.342 8.517 8.190 -0.025 0.000 0.450 42 K N -1.335 119.181 120.400 0.193 0.000 2.097 42 K HA -0.365 nan 4.320 nan 0.000 0.206 42 K C 2.012 178.619 176.600 0.012 0.000 1.049 42 K CA 3.638 59.988 56.287 0.105 0.000 0.933 42 K CB -0.393 32.144 32.500 0.062 0.000 0.717 42 K HN -0.392 7.974 8.250 0.192 0.000 0.442 43 A N -0.255 122.565 122.820 0.001 0.000 1.898 43 A HA -0.190 nan 4.320 nan 0.000 0.216 43 A C 2.386 179.930 177.584 -0.066 0.000 1.181 43 A CA 2.946 54.964 52.037 -0.032 0.000 0.620 43 A CB -0.793 18.189 19.000 -0.030 0.000 0.819 43 A HN -0.509 7.653 8.150 0.020 0.000 0.442 44 I N -1.904 118.619 120.570 -0.078 0.000 2.202 44 I HA -0.562 nan 4.170 nan 0.000 0.242 44 I C 1.645 177.544 176.117 -0.362 0.000 1.091 44 I CA 4.029 65.224 61.300 -0.175 0.000 1.368 44 I CB -0.235 37.694 38.000 -0.118 0.000 1.058 44 I HN 0.254 8.447 8.210 -0.028 0.000 0.410 45 S N -0.089 115.377 115.700 -0.390 0.000 2.374 45 S HA -0.455 nan 4.470 nan 0.000 0.227 45 S C 2.286 176.765 174.600 -0.203 0.000 1.037 45 S CA 4.278 62.240 58.200 -0.396 0.000 1.024 45 S CB -0.023 63.141 63.200 -0.060 0.000 0.861 45 S HN 0.099 8.293 8.310 -0.193 0.000 0.456 46 T N 2.517 116.997 114.554 -0.123 0.000 2.788 46 T HA -0.229 nan 4.350 nan 0.000 0.268 46 T C 1.216 175.869 174.700 -0.078 0.000 1.044 46 T CA 4.460 66.512 62.100 -0.079 0.000 1.139 46 T CB -0.539 68.295 68.868 -0.056 0.000 0.867 46 T HN -0.062 8.115 8.240 -0.105 0.000 0.454 47 A N 0.768 123.529 122.820 -0.098 0.000 1.897 47 A HA -0.089 nan 4.320 nan 0.000 0.215 47 A C 2.466 180.004 177.584 -0.077 0.000 1.181 47 A CA 2.905 54.898 52.037 -0.074 0.000 0.620 47 A CB -0.903 18.054 19.000 -0.073 0.000 0.821 47 A HN -0.489 7.477 8.150 -0.123 0.111 0.443 48 V N 0.415 120.247 119.914 -0.138 0.000 2.287 48 V HA -0.423 nan 4.120 nan 0.000 0.248 48 V C 2.215 178.272 176.094 -0.062 0.000 1.053 48 V CA 4.106 66.334 62.300 -0.120 0.000 1.027 48 V CB -0.567 31.102 31.823 -0.256 0.000 0.646 48 V HN 0.163 8.229 8.190 -0.206 0.000 0.447 49 R N -3.978 116.484 120.500 -0.064 0.000 2.357 49 R HA -0.175 nan 4.340 nan 0.000 0.202 49 R C -0.063 176.228 176.300 -0.015 0.000 1.047 49 R CA -0.242 55.842 56.100 -0.028 0.000 1.034 49 R CB -0.482 29.803 30.300 -0.026 0.000 0.875 49 R HN -0.316 7.894 8.270 -0.099 0.000 0.473 50 K N -4.919 115.473 120.400 -0.013 0.000 3.161 50 K HA -0.353 nan 4.320 nan 0.000 0.270 50 K C -0.866 175.744 176.600 0.016 0.000 1.115 50 K CA 0.381 56.674 56.287 0.009 0.000 0.789 50 K CB -3.191 29.319 32.500 0.017 0.000 1.256 50 K HN -0.303 7.722 8.250 -0.027 0.209 0.492 51 A N -1.473 121.350 122.820 0.006 0.000 2.451 51 A HA 0.146 nan 4.320 nan 0.000 0.266 51 A C 0.624 178.233 177.584 0.041 0.000 1.119 51 A CA 1.503 53.549 52.037 0.016 0.000 0.786 51 A CB -0.568 18.433 19.000 0.001 0.000 1.061 51 A HN -0.391 7.754 8.150 -0.009 0.000 0.503 52 G N 2.975 111.820 108.800 0.074 0.000 2.179 52 G HA2 -0.347 nan 3.960 nan 0.000 0.220 52 G HA3 -0.347 nan 3.960 nan 0.000 0.220 52 G C 0.720 175.718 174.900 0.162 0.000 0.990 52 G CA -0.156 45.029 45.100 0.141 0.000 0.646 52 G HN 0.371 8.699 8.290 0.064 0.000 0.517 53 I N -1.276 119.368 120.570 0.124 0.000 2.493 53 I HA -0.299 nan 4.170 nan 0.000 0.254 53 I C 0.714 176.971 176.117 0.233 0.000 1.160 53 I CA 2.569 63.978 61.300 0.183 0.000 1.445 53 I CB -1.033 37.079 38.000 0.187 0.000 1.086 53 I HN -0.765 7.498 8.210 0.088 0.000 0.433 54 A N 0.325 123.213 122.820 0.113 0.000 1.986 54 A HA -0.407 nan 4.320 nan 0.000 0.220 54 A C 2.045 179.620 177.584 -0.015 0.000 1.171 54 A CA 2.938 55.000 52.037 0.043 0.000 0.640 54 A CB -1.051 17.900 19.000 -0.081 0.000 0.811 54 A HN 0.226 8.405 8.150 0.074 0.016 0.451 55 H N -1.907 117.208 119.070 0.075 0.000 2.423 55 H HA -0.225 nan 4.556 nan 0.000 0.297 55 H C 2.773 178.102 175.328 0.001 0.000 1.075 55 H CA 3.688 59.756 56.048 0.033 0.000 1.342 55 H CB -0.100 29.670 29.762 0.014 0.000 1.395 55 H HN -0.585 7.725 8.280 0.096 0.028 0.530 56 L N -1.029 120.245 121.223 0.084 0.000 2.217 56 L HA -0.237 nan 4.340 nan 0.000 0.211 56 L C 0.706 177.344 176.870 -0.385 0.000 1.107 56 L CA 2.522 57.286 54.840 -0.126 0.000 0.783 56 L CB -0.088 41.875 42.059 -0.160 0.000 0.919 56 L HN -0.145 8.050 8.230 0.154 0.128 0.442 57 Y N -2.149 118.150 120.300 -0.000 0.000 2.495 57 Y HA 0.019 nan 4.550 nan 0.000 0.293 57 Y C 0.143 176.030 175.900 -0.022 0.000 1.186 57 Y CA -0.303 57.789 58.100 -0.013 0.000 1.266 57 Y CB -0.375 38.073 38.460 -0.020 0.000 1.101 57 Y HN -0.672 7.568 8.280 0.176 0.146 0.517 58 G N -1.309 107.497 108.800 0.010 0.000 2.165 58 G HA2 -0.417 nan 3.960 nan 0.000 0.226 58 G HA3 -0.417 nan 3.960 nan 0.000 0.226 58 G C -0.138 174.758 174.900 -0.007 0.000 1.035 58 G CA 0.241 45.343 45.100 0.002 0.000 0.744 58 G HN -0.463 7.628 8.290 -0.015 0.190 0.501 59 I N -1.071 119.467 120.570 -0.054 0.000 3.444 59 I HA -0.192 nan 4.170 nan 0.000 0.287 59 I C -0.533 175.548 176.117 -0.060 0.000 1.302 59 I CA 0.338 61.580 61.300 -0.097 0.000 1.368 59 I CB -0.060 37.808 38.000 -0.219 0.000 1.048 59 I HN -0.647 7.520 8.210 -0.071 0.000 0.487 60 A N -0.985 121.835 122.820 0.000 0.000 4.772 60 A HA -0.186 nan 4.320 nan 0.000 0.553 60 A C -1.139 176.516 177.584 0.118 0.000 1.107 60 A CA 0.319 52.388 52.037 0.052 0.000 0.419 60 A CB -0.637 18.379 19.000 0.027 0.000 3.151 60 A HN -0.251 7.828 8.150 0.001 0.072 0.491 61 G N -3.544 105.311 108.800 0.093 0.000 4.080 61 G HA2 -0.058 nan 3.960 nan 0.000 0.219 61 G HA3 -0.058 nan 3.960 nan 0.000 0.219 61 G C -0.374 174.550 174.900 0.041 0.000 0.843 61 G CA 0.059 45.212 45.100 0.088 0.000 0.856 61 G HN 0.200 8.527 8.290 0.062 0.000 0.616 73 L N 1.907 123.140 121.223 0.016 0.000 2.202 73 L HA 0.056 nan 4.340 nan 0.000 0.205 73 L C -0.079 176.802 176.870 0.019 0.000 1.083 73 L CA 2.212 57.059 54.840 0.013 0.000 0.790 73 L CB -0.479 41.587 42.059 0.013 0.000 0.942 73 L HN -0.220 8.022 8.230 0.020 0.000 0.452 74 D N -1.684 118.733 120.400 0.028 0.000 2.127 74 D HA -0.361 nan 4.640 nan 0.000 0.190 74 D C 2.132 178.454 176.300 0.037 0.000 1.000 74 D CA 3.405 57.428 54.000 0.037 0.000 0.839 74 D CB -1.933 38.887 40.800 0.033 0.000 0.955 74 D HN 0.540 8.927 8.370 0.028 0.000 0.446 75 V N 1.188 121.118 119.914 0.026 0.000 2.252 75 V HA -0.295 nan 4.120 nan 0.000 0.249 75 V C 2.214 178.323 176.094 0.024 0.000 1.056 75 V CA 2.970 65.284 62.300 0.024 0.000 1.022 75 V CB -0.451 31.381 31.823 0.015 0.000 0.641 75 V HN -0.338 7.866 8.190 0.022 0.000 0.445 76 L N -2.137 119.095 121.223 0.015 0.000 2.093 76 L HA -0.328 nan 4.340 nan 0.000 0.208 76 L C 1.798 178.673 176.870 0.008 0.000 1.085 76 L CA 2.921 57.764 54.840 0.006 0.000 0.755 76 L CB -0.682 41.375 42.059 -0.004 0.000 0.904 76 L HN -0.625 7.530 8.230 0.013 0.084 0.435 77 S N 0.004 115.716 115.700 0.019 0.000 2.383 77 S HA -0.385 nan 4.470 nan 0.000 0.227 77 S C 2.104 176.738 174.600 0.056 0.000 1.026 77 S CA 4.591 62.809 58.200 0.031 0.000 0.981 77 S CB -0.631 62.602 63.200 0.055 0.000 0.818 77 S HN 0.355 8.679 8.310 0.023 0.000 0.472 78 N N 1.290 120.040 118.700 0.083 0.000 2.142 78 N HA -0.215 nan 4.740 nan 0.000 0.186 78 N C 1.616 177.174 175.510 0.080 0.000 1.023 78 N CA 2.966 56.100 53.050 0.141 0.000 0.852 78 N CB -0.058 38.503 38.487 0.123 0.000 0.998 78 N HN -0.287 8.024 8.380 0.067 0.109 0.424 79 D N 0.629 121.052 120.400 0.038 0.000 2.117 79 D HA -0.247 nan 4.640 nan 0.000 0.197 79 D C 2.703 178.992 176.300 -0.018 0.000 0.987 79 D CA 3.506 57.514 54.000 0.012 0.000 0.829 79 D CB -0.208 40.595 40.800 0.005 0.000 0.961 79 D HN 0.146 8.538 8.370 0.037 0.000 0.460 80 L N -0.354 120.853 121.223 -0.027 0.000 1.994 80 L HA -0.369 nan 4.340 nan 0.000 0.208 80 L C 2.020 178.831 176.870 -0.097 0.000 1.071 80 L CA 3.574 58.383 54.840 -0.051 0.000 0.745 80 L CB -0.121 41.911 42.059 -0.045 0.000 0.892 80 L HN 0.239 8.461 8.230 -0.013 0.000 0.431 81 V N -0.299 119.528 119.914 -0.144 0.000 2.255 81 V HA -0.519 nan 4.120 nan 0.000 0.247 81 V C 2.147 178.038 176.094 -0.338 0.000 1.051 81 V CA 4.512 66.618 62.300 -0.323 0.000 1.018 81 V CB -0.754 30.727 31.823 -0.570 0.000 0.641 81 V HN -0.405 7.729 8.190 -0.093 0.000 0.445 82 I N -1.067 119.374 120.570 -0.215 0.000 2.127 82 I HA -0.694 nan 4.170 nan 0.000 0.241 82 I C 1.721 177.788 176.117 -0.084 0.000 1.075 82 I CA 4.633 65.875 61.300 -0.098 0.000 1.334 82 I CB -0.507 37.514 38.000 0.036 0.000 1.040 82 I HN 0.089 8.218 8.210 -0.135 0.000 0.405 83 N N -0.396 118.266 118.700 -0.063 0.000 2.188 83 N HA -0.215 nan 4.740 nan 0.000 0.184 83 N C 2.694 178.171 175.510 -0.054 0.000 1.018 83 N CA 3.574 56.596 53.050 -0.047 0.000 0.858 83 N CB 0.025 38.493 38.487 -0.031 0.000 0.989 83 N HN -0.341 8.004 8.380 -0.058 0.000 0.426 84 V N 1.361 121.229 119.914 -0.077 0.000 2.453 84 V HA -0.296 nan 4.120 nan 0.000 0.247 84 V C 1.679 177.724 176.094 -0.083 0.000 1.048 84 V CA 4.191 66.447 62.300 -0.072 0.000 1.049 84 V CB -0.676 31.092 31.823 -0.091 0.000 0.672 84 V HN 0.274 8.408 8.190 -0.093 0.000 0.457 85 L N -2.610 118.537 121.223 -0.128 0.000 2.156 85 L HA -0.360 nan 4.340 nan 0.000 0.208 85 L C 2.642 179.472 176.870 -0.066 0.000 1.095 85 L CA 2.841 57.611 54.840 -0.118 0.000 0.770 85 L CB -0.620 41.332 42.059 -0.179 0.000 0.914 85 L HN 0.149 8.179 8.230 -0.161 0.103 0.439 86 K N 0.606 120.963 120.400 -0.071 0.000 2.026 86 K HA -0.354 nan 4.320 nan 0.000 0.208 86 K C 2.548 179.087 176.600 -0.101 0.000 1.048 86 K CA 3.682 59.912 56.287 -0.095 0.000 0.929 86 K CB -0.195 32.249 32.500 -0.094 0.000 0.713 86 K HN 0.418 8.621 8.250 -0.078 0.000 0.439 87 S N -0.709 114.986 115.700 -0.008 0.000 2.537 87 S HA -0.153 nan 4.470 nan 0.000 0.240 87 S C 0.743 175.513 174.600 0.284 0.000 0.981 87 S CA 2.666 60.951 58.200 0.141 0.000 0.948 87 S CB -0.516 62.745 63.200 0.102 0.000 0.759 87 S HN -0.193 8.105 8.310 -0.019 0.000 0.531 88 S N 0.147 115.950 115.700 0.172 0.000 2.528 88 S HA -0.049 nan 4.470 nan 0.000 0.219 88 S C -0.102 174.703 174.600 0.342 0.000 0.985 88 S CA 0.653 58.967 58.200 0.191 0.000 0.914 88 S CB 0.495 63.736 63.200 0.068 0.000 0.776 88 S HN -0.722 7.472 8.310 0.070 0.157 0.526 89 F N -1.918 118.034 119.950 0.003 0.000 3.074 89 F HA -0.397 nan 4.527 nan 0.000 0.287 89 F C -1.033 174.786 175.800 0.032 0.000 0.932 89 F CA 0.376 58.383 58.000 0.013 0.000 0.995 89 F CB -2.387 36.617 39.000 0.007 0.000 0.966 89 F HN -0.290 8.053 8.300 0.140 0.041 0.721 90 A N -4.959 117.950 122.820 0.147 0.000 2.635 90 A HA 0.266 nan 4.320 nan 0.000 0.279 90 A C -1.658 176.035 177.584 0.183 0.000 1.122 90 A CA -0.144 52.001 52.037 0.180 0.000 0.965 90 A CB 2.246 21.363 19.000 0.196 0.000 1.221 90 A HN -0.185 8.019 8.150 0.091 0.000 0.566 91 T N -5.346 109.263 114.554 0.092 0.000 2.901 91 T HA 0.707 nan 4.350 nan 0.000 0.293 91 T C -0.382 174.339 174.700 0.034 0.000 1.084 91 T CA -1.603 60.552 62.100 0.092 0.000 1.008 91 T CB 3.120 72.033 68.868 0.074 0.000 1.170 91 T HN -0.578 7.686 8.240 0.040 0.000 0.509 92 C N -3.065 116.260 119.300 0.041 0.000 3.913 92 C HA 0.584 nan 4.460 nan 0.000 0.535 92 C C -1.144 173.863 174.990 0.028 0.000 1.470 92 C CA -0.094 58.933 59.018 0.015 0.000 2.358 92 C CB 2.028 29.768 27.740 0.000 0.000 3.527 92 C HN 0.393 8.666 8.230 0.073 0.000 0.611 93 V N 0.830 120.779 119.914 0.059 0.000 2.808 93 V HA 0.688 nan 4.120 nan 0.000 0.308 93 V C -2.573 173.589 176.094 0.113 0.000 1.099 93 V CA -0.227 62.114 62.300 0.068 0.000 0.920 93 V CB 3.075 34.933 31.823 0.058 0.000 1.014 93 V HN -0.831 7.407 8.190 0.080 0.000 0.425 94 L N 4.113 125.410 121.223 0.123 0.000 2.408 94 L HA 0.818 nan 4.340 nan 0.000 0.268 94 L C -1.721 175.209 176.870 0.101 0.000 0.986 94 L CA -0.969 53.997 54.840 0.209 0.000 0.820 94 L CB 3.403 45.650 42.059 0.313 0.000 1.303 94 L HN 0.267 8.552 8.230 0.091 0.000 0.411 95 V N 3.630 123.541 119.914 -0.006 0.000 2.487 95 V HA 0.477 nan 4.120 nan 0.000 0.298 95 V C -1.253 174.493 176.094 -0.579 0.000 1.028 95 V CA -0.802 61.400 62.300 -0.163 0.000 0.860 95 V CB 2.953 34.749 31.823 -0.045 0.000 0.991 95 V HN 0.545 8.767 8.190 0.054 0.000 0.427 96 T N 8.010 122.190 114.554 -0.624 0.000 2.885 96 T HA 0.497 nan 4.350 nan 0.000 0.285 96 T C 0.490 174.784 174.700 -0.676 0.000 1.019 96 T CA -1.193 60.328 62.100 -0.966 0.000 1.010 96 T CB 2.155 70.656 68.868 -0.612 0.000 1.022 96 T HN 0.235 8.279 8.240 -0.326 0.000 0.466 97 E N 5.394 125.042 120.200 -0.919 0.000 2.049 97 E HA -0.370 nan 4.350 nan 0.000 0.198 97 E C 0.706 177.150 176.600 -0.261 0.000 1.007 97 E CA 3.145 59.159 56.400 -0.643 0.000 0.809 97 E CB -0.086 29.375 29.700 -0.399 0.000 0.749 97 E HN 0.095 7.835 8.360 -1.034 0.000 0.450 98 E N -3.884 116.198 120.200 -0.197 0.000 2.409 98 E HA -0.070 nan 4.350 nan 0.000 0.198 98 E C -0.628 175.930 176.600 -0.070 0.000 1.024 98 E CA 1.343 57.684 56.400 -0.098 0.000 0.861 98 E CB 0.020 29.695 29.700 -0.043 0.000 0.788 98 E HN 0.149 8.385 8.360 -0.206 0.000 0.521 99 D N -0.338 120.023 120.400 -0.066 0.000 2.391 99 D HA 0.192 nan 4.640 nan 0.000 0.245 99 D C -0.156 176.204 176.300 0.101 0.000 1.069 99 D CA -0.581 53.420 54.000 0.002 0.000 0.831 99 D CB 2.085 42.884 40.800 -0.002 0.000 1.204 99 D HN -0.449 7.668 8.370 -0.110 0.187 0.503 100 K N 4.115 124.558 120.400 0.071 0.000 2.103 100 K HA -0.312 nan 4.320 nan 0.000 0.207 100 K C -0.577 176.128 176.600 0.174 0.000 1.048 100 K CA 1.964 58.318 56.287 0.112 0.000 0.930 100 K CB 0.460 32.986 32.500 0.043 0.000 0.716 100 K HN 0.493 8.762 8.250 0.032 0.000 0.444 101 N N -3.568 115.190 118.700 0.097 0.000 2.328 101 N HA 0.071 nan 4.740 nan 0.000 0.299 101 N C -1.858 173.668 175.510 0.026 0.000 1.179 101 N CA -0.710 52.375 53.050 0.057 0.000 0.793 101 N CB 2.562 41.070 38.487 0.036 0.000 1.366 101 N HN -0.780 7.622 8.380 0.071 0.020 0.493 102 A N 0.735 123.554 122.820 -0.001 0.000 2.520 102 A HA -0.027 nan 4.320 nan 0.000 0.245 102 A C 0.097 177.691 177.584 0.016 0.000 1.072 102 A CA 0.408 52.443 52.037 -0.003 0.000 0.761 102 A CB 0.523 19.520 19.000 -0.006 0.000 1.004 102 A HN 0.278 8.423 8.150 -0.008 0.000 0.499 103 I N 3.864 124.453 120.570 0.030 0.000 2.416 103 I HA -0.066 nan 4.170 nan 0.000 0.288 103 I C -1.061 175.075 176.117 0.032 0.000 1.051 103 I CA 0.758 62.080 61.300 0.037 0.000 1.375 103 I CB 1.090 39.128 38.000 0.063 0.000 1.407 103 I HN 0.046 8.277 8.210 0.035 0.000 0.516 104 I N 7.008 127.588 120.570 0.017 0.000 2.354 104 I HA 0.219 nan 4.170 nan 0.000 0.292 104 I C -0.527 175.588 176.117 -0.004 0.000 0.989 104 I CA -2.160 59.145 61.300 0.008 0.000 1.188 104 I CB 0.184 38.185 38.000 0.001 0.000 1.342 104 I HN -0.095 8.122 8.210 0.013 0.000 0.457 105 V N 7.943 127.850 119.914 -0.013 0.000 2.686 105 V HA -0.002 nan 4.120 nan 0.000 0.295 105 V C 0.217 176.280 176.094 -0.051 0.000 1.055 105 V CA -0.166 62.109 62.300 -0.041 0.000 1.050 105 V CB 0.358 32.148 31.823 -0.056 0.000 0.984 105 V HN 0.325 8.410 8.190 -0.005 0.102 0.482 106 E N 5.705 125.865 120.200 -0.068 0.000 2.467 106 E HA -0.093 nan 4.350 nan 0.000 0.264 106 E C -0.905 175.651 176.600 -0.074 0.000 1.020 106 E CA 0.129 56.491 56.400 -0.064 0.000 0.945 106 E CB -0.770 28.886 29.700 -0.074 0.000 0.942 106 E HN 0.263 8.577 8.360 -0.077 0.000 0.449 107 P HA -0.291 nan 4.420 nan 0.000 0.216 107 P C 1.225 178.500 177.300 -0.042 0.000 1.157 107 P CA 2.744 65.822 63.100 -0.037 0.000 0.880 107 P CB 0.016 31.704 31.700 -0.019 0.000 0.791 108 E N -3.546 116.627 120.200 -0.045 0.000 2.482 108 E HA -0.086 nan 4.350 nan 0.000 0.196 108 E C 0.841 177.375 176.600 -0.109 0.000 1.047 108 E CA 1.722 58.117 56.400 -0.008 0.000 0.869 108 E CB -1.514 28.213 29.700 0.045 0.000 0.836 108 E HN 0.637 8.967 8.360 -0.050 0.000 0.520 109 K N -2.361 117.837 120.400 -0.337 0.000 2.372 109 K HA 0.064 nan 4.320 nan 0.000 0.200 109 K C -0.392 175.996 176.600 -0.353 0.000 1.022 109 K CA -0.578 55.247 56.287 -0.771 0.000 1.125 109 K CB 0.607 32.598 32.500 -0.848 0.000 0.855 109 K HN -0.723 7.346 8.250 -0.243 0.035 0.524 110 R N -0.434 119.980 120.500 -0.143 0.000 2.401 110 R HA -0.128 nan 4.340 nan 0.000 0.299 110 R C -0.088 176.211 176.300 -0.002 0.000 1.064 110 R CA 0.693 56.757 56.100 -0.060 0.000 1.000 110 R CB 0.452 30.729 30.300 -0.038 0.000 0.973 110 R HN -0.732 7.409 8.270 -0.114 0.060 0.438 111 G N 3.864 112.668 108.800 0.007 0.000 3.108 111 G HA2 0.495 nan 3.960 nan 0.000 0.268 111 G HA3 0.495 nan 3.960 nan 0.000 0.268 111 G C -1.519 173.356 174.900 -0.043 0.000 1.361 111 G CA -1.153 43.962 45.100 0.024 0.000 1.047 111 G HN 0.102 8.306 8.290 -0.006 0.082 0.540 112 K N -3.424 116.880 120.400 -0.160 0.000 2.397 112 K HA 0.235 nan 4.320 nan 0.000 0.202 112 K C -1.091 175.272 176.600 -0.396 0.000 1.022 112 K CA 0.136 56.248 56.287 -0.292 0.000 1.141 112 K CB 1.069 33.342 32.500 -0.379 0.000 0.857 112 K HN 0.273 8.771 8.250 -0.166 -0.347 0.514 113 Y N -0.809 119.514 120.300 0.038 0.000 2.420 113 Y HA 0.445 nan 4.550 nan 0.000 0.334 113 Y C -1.410 174.530 175.900 0.067 0.000 1.094 113 Y CA -0.647 57.484 58.100 0.051 0.000 1.126 113 Y CB 2.333 40.813 38.460 0.034 0.000 1.217 113 Y HN -0.509 7.796 8.280 0.042 0.000 0.462 114 V N 2.226 122.319 119.914 0.298 0.000 2.417 114 V HA 0.525 nan 4.120 nan 0.000 0.291 114 V C -1.582 174.656 176.094 0.240 0.000 1.024 114 V CA -0.713 61.736 62.300 0.248 0.000 0.861 114 V CB 0.822 32.815 31.823 0.282 0.000 0.985 114 V HN 0.585 9.004 8.190 0.381 0.000 0.436 115 V N 6.643 126.687 119.914 0.217 0.000 2.487 115 V HA 0.673 nan 4.120 nan 0.000 0.298 115 V C -1.432 174.842 176.094 0.299 0.000 1.028 115 V CA -1.607 60.824 62.300 0.218 0.000 0.860 115 V CB 2.773 34.709 31.823 0.188 0.000 0.991 115 V HN 0.184 8.503 8.190 0.216 0.000 0.427 116 C N 6.858 126.308 119.300 0.250 0.000 2.298 116 C HA 0.989 nan 4.460 nan 0.000 0.323 116 C C -1.412 173.737 174.990 0.264 0.000 1.284 116 C CA -1.949 57.192 59.018 0.205 0.000 1.577 116 C CB 0.122 27.998 27.740 0.228 0.000 2.249 116 C HN 0.763 9.096 8.230 0.172 0.000 0.497 117 F N 1.100 121.100 119.950 0.083 0.000 2.613 117 F HA 0.696 nan 4.527 nan 0.000 0.310 117 F C -2.929 172.838 175.800 -0.054 0.000 1.085 117 F CA -2.698 55.353 58.000 0.085 0.000 0.945 117 F CB 2.663 41.717 39.000 0.090 0.000 1.298 117 F HN 0.945 8.872 8.300 -0.621 0.000 0.455 118 D N 1.401 121.887 120.400 0.145 0.000 2.441 118 D HA 0.592 nan 4.640 nan 0.000 0.231 118 D C -1.065 175.363 176.300 0.214 0.000 1.073 118 D CA -3.786 50.244 54.000 0.049 0.000 0.850 118 D CB 2.217 43.112 40.800 0.158 0.000 1.062 118 D HN 0.506 8.940 8.370 0.287 0.108 0.524 119 P HA -0.078 nan 4.420 nan 0.000 0.216 119 P C -0.751 176.674 177.300 0.207 0.000 1.153 119 P CA 1.822 65.089 63.100 0.279 0.000 0.848 119 P CB 0.465 32.324 31.700 0.265 0.000 0.787 120 L N -1.076 120.239 121.223 0.153 0.000 2.489 120 L HA 0.192 nan 4.340 nan 0.000 0.257 120 L C -2.314 174.626 176.870 0.116 0.000 1.215 120 L CA -0.681 54.251 54.840 0.154 0.000 0.915 120 L CB 2.272 44.404 42.059 0.120 0.000 1.146 120 L HN -0.803 7.610 8.230 0.117 -0.113 0.494 121 D N 6.017 126.483 120.400 0.111 0.000 2.570 121 D HA -0.124 nan 4.640 nan 0.000 0.243 121 D C 0.483 176.820 176.300 0.062 0.000 1.171 121 D CA 1.137 55.181 54.000 0.072 0.000 0.879 121 D CB 0.696 41.515 40.800 0.033 0.000 1.143 121 D HN 0.166 8.614 8.370 0.130 0.000 0.511 122 G N 4.190 113.025 108.800 0.058 0.000 2.324 122 G HA2 -0.439 nan 3.960 nan 0.000 0.292 122 G HA3 -0.439 nan 3.960 nan 0.000 0.292 122 G C 0.546 175.481 174.900 0.059 0.000 1.079 122 G CA 0.292 45.425 45.100 0.055 0.000 1.026 122 G HN 0.621 8.948 8.290 0.062 0.000 0.506 123 S N -0.355 115.381 115.700 0.060 0.000 2.420 123 S HA -0.387 nan 4.470 nan 0.000 0.237 123 S C 1.818 176.449 174.600 0.050 0.000 1.023 123 S CA 2.912 61.145 58.200 0.056 0.000 0.991 123 S CB -0.524 62.706 63.200 0.050 0.000 0.792 123 S HN -0.423 7.924 8.310 0.061 0.000 0.488 124 S N 3.497 119.228 115.700 0.051 0.000 2.469 124 S HA -0.222 nan 4.470 nan 0.000 0.238 124 S C 1.050 175.679 174.600 0.048 0.000 0.998 124 S CA 2.527 60.757 58.200 0.050 0.000 0.957 124 S CB -0.759 62.476 63.200 0.058 0.000 0.764 124 S HN 0.109 8.440 8.310 0.054 0.011 0.514 125 N N 1.523 120.251 118.700 0.047 0.000 2.494 125 N HA -0.072 nan 4.740 nan 0.000 0.182 125 N C 1.344 176.878 175.510 0.041 0.000 1.076 125 N CA 1.674 54.749 53.050 0.041 0.000 0.908 125 N CB -0.140 38.369 38.487 0.037 0.000 0.967 125 N HN -0.149 8.098 8.380 0.050 0.163 0.449 126 I N 0.183 120.779 120.570 0.043 0.000 2.179 126 I HA -0.457 nan 4.170 nan 0.000 0.242 126 I C 1.709 177.847 176.117 0.036 0.000 1.088 126 I CA 4.200 65.524 61.300 0.041 0.000 1.357 126 I CB -0.351 37.674 38.000 0.041 0.000 1.051 126 I HN -0.094 7.965 8.210 0.045 0.178 0.409 127 D N 0.143 120.565 120.400 0.035 0.000 2.144 127 D HA -0.201 nan 4.640 nan 0.000 0.199 127 D C 0.852 177.169 176.300 0.028 0.000 0.984 127 D CA 2.939 56.959 54.000 0.032 0.000 0.834 127 D CB -0.313 40.507 40.800 0.033 0.000 0.955 127 D HN 0.320 8.712 8.370 0.037 0.000 0.465 128 C N -3.886 115.431 119.300 0.028 0.000 2.626 128 C HA 0.079 nan 4.460 nan 0.000 0.266 128 C C 0.249 175.253 174.990 0.022 0.000 1.317 128 C CA -0.095 58.938 59.018 0.024 0.000 1.716 128 C CB -0.337 27.419 27.740 0.027 0.000 1.819 128 C HN 0.034 8.270 8.230 0.032 0.013 0.578 129 L N -4.611 116.627 121.223 0.025 0.000 4.089 129 L HA -0.489 nan 4.340 nan 0.000 0.408 129 L C -0.616 176.271 176.870 0.028 0.000 1.184 129 L CA 0.296 55.151 54.840 0.025 0.000 0.947 129 L CB -2.282 39.788 42.059 0.018 0.000 2.066 129 L HN -0.451 7.604 8.230 0.028 0.192 0.851 130 V N -1.517 118.415 119.914 0.029 0.000 2.834 130 V HA 0.040 nan 4.120 nan 0.000 0.301 130 V C 0.829 176.944 176.094 0.035 0.000 1.066 130 V CA -0.146 62.169 62.300 0.024 0.000 1.052 130 V CB 1.269 33.102 31.823 0.017 0.000 1.021 130 V HN -0.362 7.847 8.190 0.031 0.000 0.480 131 S N 3.831 119.547 115.700 0.028 0.000 2.642 131 S HA -0.041 nan 4.470 nan 0.000 0.308 131 S C -0.802 173.824 174.600 0.044 0.000 1.255 131 S CA 1.491 59.713 58.200 0.036 0.000 1.057 131 S CB 0.214 63.416 63.200 0.003 0.000 0.785 131 S HN 0.129 8.448 8.310 0.016 0.000 0.500 132 I N -2.922 117.706 120.570 0.097 0.000 3.322 132 I HA 0.686 nan 4.170 nan 0.000 0.313 132 I C -1.710 174.472 176.117 0.107 0.000 1.129 132 I CA -2.238 59.133 61.300 0.117 0.000 0.963 132 I CB 3.773 41.876 38.000 0.173 0.000 1.273 132 I HN -0.420 7.873 8.210 0.140 0.000 0.473 133 G N -2.260 106.596 108.800 0.094 0.000 2.548 133 G HA2 0.486 nan 3.960 nan 0.000 0.301 133 G HA3 0.486 nan 3.960 nan 0.000 0.301 133 G C -2.704 172.261 174.900 0.109 0.000 1.349 133 G CA -0.006 45.040 45.100 -0.091 0.000 0.792 133 G HN -0.499 7.863 8.290 0.120 0.000 0.481 134 T N 1.420 116.027 114.554 0.088 0.000 2.848 134 T HA 0.714 nan 4.350 nan 0.000 0.285 134 T C -1.304 173.534 174.700 0.230 0.000 0.995 134 T CA -0.336 61.900 62.100 0.227 0.000 0.970 134 T CB 1.924 70.983 68.868 0.318 0.000 0.976 134 T HN 0.138 8.343 8.240 -0.059 0.000 0.441 135 I N 4.813 125.524 120.570 0.234 0.000 2.509 135 I HA 0.977 nan 4.170 nan 0.000 0.293 135 I C -2.036 174.225 176.117 0.239 0.000 1.020 135 I CA -1.326 60.059 61.300 0.143 0.000 1.088 135 I CB 2.772 40.822 38.000 0.083 0.000 1.267 135 I HN 0.803 9.164 8.210 0.251 0.000 0.430 136 F N 2.865 122.884 119.950 0.115 0.000 2.613 136 F HA 0.947 nan 4.527 nan 0.000 0.310 136 F C -2.177 173.623 175.800 -0.001 0.000 1.085 136 F CA -2.641 55.416 58.000 0.094 0.000 0.945 136 F CB 3.081 42.118 39.000 0.060 0.000 1.298 136 F HN 0.794 8.684 8.300 -0.684 0.000 0.455 137 G N -0.937 107.923 108.800 0.100 0.000 2.638 137 G HA2 0.790 nan 3.960 nan 0.000 0.302 137 G HA3 0.790 nan 3.960 nan 0.000 0.302 137 G C -2.981 171.815 174.900 -0.172 0.000 1.365 137 G CA -0.830 44.180 45.100 -0.149 0.000 0.987 137 G HN 0.557 8.969 8.290 0.203 0.000 0.495 138 I N 2.672 123.081 120.570 -0.268 0.000 2.436 138 I HA 0.738 nan 4.170 nan 0.000 0.289 138 I C -1.770 174.197 176.117 -0.250 0.000 1.010 138 I CA -1.132 60.059 61.300 -0.181 0.000 1.098 138 I CB 2.608 40.535 38.000 -0.121 0.000 1.266 138 I HN 0.796 8.806 8.210 -0.334 0.000 0.434 139 Y N 5.080 125.450 120.300 0.117 0.000 2.567 139 Y HA 0.489 nan 4.550 nan 0.000 0.333 139 Y C -1.476 174.564 175.900 0.232 0.000 1.106 139 Y CA -2.248 55.925 58.100 0.120 0.000 1.157 139 Y CB 3.163 41.670 38.460 0.078 0.000 1.277 139 Y HN 0.953 9.298 8.280 0.109 0.000 0.490 140 R N 1.074 121.784 120.500 0.350 0.000 2.312 140 R HA 0.338 nan 4.340 nan 0.000 0.311 140 R C -1.013 175.330 176.300 0.071 0.000 1.004 140 R CA -1.375 54.825 56.100 0.167 0.000 0.902 140 R CB 1.538 31.906 30.300 0.113 0.000 1.073 140 R HN 0.470 8.938 8.270 0.330 0.000 0.457 141 K N 7.412 127.802 120.400 -0.017 0.000 2.447 141 K HA -0.146 nan 4.320 nan 0.000 0.281 141 K C -0.518 176.061 176.600 -0.036 0.000 1.031 141 K CA 1.021 57.296 56.287 -0.020 0.000 1.019 141 K CB 0.426 32.901 32.500 -0.042 0.000 0.918 141 K HN 0.513 8.701 8.250 -0.103 0.000 0.476 142 N N 4.218 122.904 118.700 -0.023 0.000 2.257 142 N HA 0.041 nan 4.740 nan 0.000 0.200 142 N C 0.103 175.598 175.510 -0.025 0.000 1.163 142 N CA -0.144 52.893 53.050 -0.021 0.000 0.891 142 N CB 0.812 39.292 38.487 -0.013 0.000 1.067 142 N HN 0.425 8.791 8.380 -0.022 0.000 0.497 143 S N 0.476 116.159 115.700 -0.027 0.000 2.669 143 S HA 0.199 nan 4.470 nan 0.000 0.270 143 S C 0.797 175.383 174.600 -0.024 0.000 1.225 143 S CA -0.780 57.405 58.200 -0.025 0.000 0.991 143 S CB 1.352 64.536 63.200 -0.027 0.000 0.987 143 S HN -0.528 7.764 8.310 -0.029 0.000 0.552 144 T N 0.497 115.039 114.554 -0.020 0.000 3.022 144 T HA 0.119 nan 4.350 nan 0.000 0.250 144 T C -0.093 174.597 174.700 -0.017 0.000 1.060 144 T CA 0.253 62.342 62.100 -0.018 0.000 1.013 144 T CB -0.182 68.677 68.868 -0.015 0.000 0.982 144 T HN 0.190 8.419 8.240 -0.019 0.000 0.508 145 D N 3.130 123.520 120.400 -0.016 0.000 2.360 145 D HA 0.027 nan 4.640 nan 0.000 0.242 145 D C -0.530 175.762 176.300 -0.014 0.000 1.184 145 D CA 0.178 54.169 54.000 -0.014 0.000 0.930 145 D CB 0.894 41.686 40.800 -0.014 0.000 1.161 145 D HN -0.515 7.845 8.370 -0.018 0.000 0.447 146 E N -0.016 120.177 120.200 -0.012 0.000 2.415 146 E HA 0.020 nan 4.350 nan 0.000 0.263 146 E C -0.788 175.805 176.600 -0.011 0.000 0.995 146 E CA -1.221 55.172 56.400 -0.011 0.000 0.915 146 E CB 0.474 30.169 29.700 -0.009 0.000 0.951 146 E HN 0.181 8.534 8.360 -0.011 0.000 0.449 147 P HA -0.044 nan 4.420 nan 0.000 0.267 147 P C -1.174 176.122 177.300 -0.006 0.000 1.200 147 P CA 0.186 63.281 63.100 -0.008 0.000 0.772 147 P CB 0.504 32.201 31.700 -0.005 0.000 0.855 148 S N 1.566 117.262 115.700 -0.006 0.000 2.688 148 S HA 0.265 nan 4.470 nan 0.000 0.275 148 S C 0.958 175.554 174.600 -0.007 0.000 1.175 148 S CA -1.514 56.682 58.200 -0.007 0.000 0.818 148 S CB 2.713 65.906 63.200 -0.011 0.000 1.157 148 S HN 0.251 8.844 8.310 -0.007 -0.287 0.482 149 E N 1.282 121.475 120.200 -0.011 0.000 2.219 149 E HA -0.303 nan 4.350 nan 0.000 0.198 149 E C 1.371 177.954 176.600 -0.029 0.000 0.998 149 E CA 2.925 59.313 56.400 -0.019 0.000 0.818 149 E CB -0.839 28.845 29.700 -0.028 0.000 0.741 149 E HN 0.603 8.957 8.360 -0.010 0.000 0.477 150 K N -0.770 119.612 120.400 -0.030 0.000 2.160 150 K HA -0.279 nan 4.320 nan 0.000 0.206 150 K C 2.321 178.888 176.600 -0.056 0.000 1.047 150 K CA 2.750 59.012 56.287 -0.042 0.000 0.930 150 K CB -0.576 31.904 32.500 -0.034 0.000 0.720 150 K HN 0.153 8.353 8.250 -0.024 0.036 0.450 151 D N -0.907 119.469 120.400 -0.040 0.000 2.312 151 D HA -0.141 nan 4.640 nan 0.000 0.211 151 D C 0.757 177.013 176.300 -0.073 0.000 0.964 151 D CA 2.576 56.548 54.000 -0.045 0.000 0.877 151 D CB -0.386 40.409 40.800 -0.008 0.000 0.924 151 D HN -0.360 7.981 8.370 -0.024 0.015 0.515 152 A N -1.408 121.380 122.820 -0.053 0.000 2.081 152 A HA 0.024 nan 4.320 nan 0.000 0.214 152 A C 0.252 177.732 177.584 -0.174 0.000 1.158 152 A CA 1.124 53.134 52.037 -0.046 0.000 0.724 152 A CB 0.990 20.013 19.000 0.038 0.000 0.826 152 A HN -0.039 7.928 8.150 -0.034 0.162 0.463 153 L N -0.528 120.603 121.223 -0.154 0.000 2.391 153 L HA -0.085 nan 4.340 nan 0.000 0.249 153 L C -0.923 175.819 176.870 -0.213 0.000 1.308 153 L CA -0.108 54.642 54.840 -0.150 0.000 1.209 153 L CB -1.983 40.020 42.059 -0.093 0.000 1.401 153 L HN -0.570 7.430 8.230 -0.119 0.158 0.416 154 Q N 0.777 120.354 119.800 -0.372 0.000 2.394 154 Q HA 0.487 nan 4.340 nan 0.000 0.273 154 Q C -2.284 173.561 176.000 -0.259 0.000 1.089 154 Q CA -3.878 51.701 55.803 -0.373 0.000 0.812 154 Q CB 2.285 30.660 28.738 -0.605 0.000 1.353 154 Q HN -0.264 7.681 8.270 -0.470 0.043 0.438 155 P HA -0.027 nan 4.420 nan 0.000 0.271 155 P C 0.352 177.725 177.300 0.121 0.000 1.218 155 P CA -0.312 62.794 63.100 0.010 0.000 0.780 155 P CB 0.911 32.619 31.700 0.014 0.000 0.901 156 G N 0.522 109.427 108.800 0.176 0.000 2.527 156 G HA2 -0.355 nan 3.960 nan 0.000 0.219 156 G HA3 -0.355 nan 3.960 nan 0.000 0.219 156 G C 1.632 176.686 174.900 0.255 0.000 1.117 156 G CA 1.666 46.919 45.100 0.256 0.000 0.759 156 G HN 0.788 9.151 8.290 0.122 0.000 0.556 157 R N 1.162 121.778 120.500 0.192 0.000 2.237 157 R HA -0.189 nan 4.340 nan 0.000 0.219 157 R C 1.200 177.624 176.300 0.207 0.000 1.080 157 R CA 1.702 57.913 56.100 0.186 0.000 0.995 157 R CB -0.259 30.108 30.300 0.112 0.000 0.875 157 R HN -0.164 8.146 8.270 0.143 0.045 0.462 158 N N -2.824 116.005 118.700 0.216 0.000 2.398 158 N HA 0.025 nan 4.740 nan 0.000 0.188 158 N C -0.348 175.334 175.510 0.286 0.000 1.122 158 N CA 0.075 53.259 53.050 0.224 0.000 0.866 158 N CB 0.522 39.110 38.487 0.168 0.000 0.970 158 N HN -0.250 8.109 8.380 0.215 0.149 0.462 159 L N -0.466 120.883 121.223 0.208 0.000 2.499 159 L HA -0.262 nan 4.340 nan 0.000 0.273 159 L C 0.418 177.222 176.870 -0.111 0.000 1.195 159 L CA 0.934 55.701 54.840 -0.122 0.000 0.882 159 L CB 0.222 41.951 42.059 -0.551 0.000 1.133 159 L HN -0.762 7.534 8.230 0.224 0.068 0.483 160 V N 3.348 123.215 119.914 -0.078 0.000 2.407 160 V HA -0.202 nan 4.120 nan 0.000 0.245 160 V C -0.833 175.216 176.094 -0.075 0.000 1.041 160 V CA 2.314 64.611 62.300 -0.005 0.000 1.040 160 V CB -0.050 31.802 31.823 0.048 0.000 0.671 160 V HN 0.419 8.560 8.190 -0.083 0.000 0.455 161 A N -5.864 116.824 122.820 -0.219 0.000 2.594 161 A HA 0.702 nan 4.320 nan 0.000 0.295 161 A C -3.159 174.238 177.584 -0.313 0.000 1.071 161 A CA -0.800 51.129 52.037 -0.181 0.000 0.685 161 A CB 3.327 22.302 19.000 -0.042 0.000 1.285 161 A HN -0.745 7.242 8.150 -0.272 0.000 0.405 162 A N -0.859 121.812 122.820 -0.249 0.000 2.610 162 A HA 1.002 nan 4.320 nan 0.000 0.291 162 A C -2.335 175.033 177.584 -0.359 0.000 1.086 162 A CA -0.938 50.903 52.037 -0.327 0.000 0.677 162 A CB 3.223 21.981 19.000 -0.403 0.000 1.278 162 A HN 0.764 8.864 8.150 -0.083 0.000 0.414 163 G N -2.764 105.509 108.800 -0.878 0.000 2.335 163 G HA2 0.638 nan 3.960 nan 0.000 0.291 163 G HA3 0.638 nan 3.960 nan 0.000 0.291 163 G C -3.438 170.912 174.900 -0.916 0.000 1.261 163 G CA 1.143 45.794 45.100 -0.749 0.000 0.871 163 G HN 0.370 7.959 8.290 -1.169 0.000 0.491 164 Y N -5.232 114.793 120.300 -0.458 0.000 2.624 164 Y HA 0.875 nan 4.550 nan 0.000 0.334 164 Y C -3.081 172.783 175.900 -0.061 0.000 1.155 164 Y CA -2.273 55.694 58.100 -0.222 0.000 1.046 164 Y CB 2.424 40.774 38.460 -0.184 0.000 1.316 164 Y HN 0.361 8.249 8.280 -0.653 0.000 0.457 165 A N -1.208 121.676 122.820 0.106 0.000 2.342 165 A HA 0.857 nan 4.320 nan 0.000 0.323 165 A C -2.971 174.424 177.584 -0.315 0.000 1.125 165 A CA -2.019 49.955 52.037 -0.106 0.000 0.785 165 A CB 2.512 21.438 19.000 -0.124 0.000 1.221 165 A HN 0.680 8.921 8.150 0.151 0.000 0.463 166 L N 2.666 123.700 121.223 -0.315 0.000 2.341 166 L HA 0.709 nan 4.340 nan 0.000 0.278 166 L C -2.206 174.423 176.870 -0.402 0.000 1.005 166 L CA -1.717 52.906 54.840 -0.362 0.000 0.818 166 L CB 3.614 45.566 42.059 -0.179 0.000 1.259 166 L HN 0.788 8.785 8.230 -0.208 0.108 0.418 167 Y N 5.795 126.127 120.300 0.053 0.000 2.931 167 Y HA 0.405 nan 4.550 nan 0.000 0.330 167 Y C -0.527 175.387 175.900 0.023 0.000 1.115 167 Y CA -1.961 56.165 58.100 0.044 0.000 1.283 167 Y CB -1.644 36.844 38.460 0.047 0.000 1.215 167 Y HN 0.698 8.762 8.280 -0.361 0.000 0.534 168 G N 1.272 110.123 108.800 0.085 0.000 3.134 168 G HA2 0.287 nan 3.960 nan 0.000 0.158 168 G HA3 0.287 nan 3.960 nan 0.000 0.158 168 G C 0.025 174.958 174.900 0.055 0.000 1.334 168 G CA -1.142 43.988 45.100 0.051 0.000 1.001 168 G HN -0.066 8.264 8.290 0.067 0.000 0.600 169 S N 0.249 115.971 115.700 0.035 0.000 2.399 169 S HA -0.286 nan 4.470 nan 0.000 0.231 169 S C -0.071 174.549 174.600 0.033 0.000 1.022 169 S CA 2.390 60.607 58.200 0.029 0.000 0.983 169 S CB -0.172 63.040 63.200 0.020 0.000 0.803 169 S HN 0.438 8.766 8.310 0.029 0.000 0.480 170 A N 0.591 123.434 122.820 0.039 0.000 2.486 170 A HA 0.278 nan 4.320 nan 0.000 0.289 170 A C -2.065 175.560 177.584 0.068 0.000 1.176 170 A CA -0.965 51.097 52.037 0.042 0.000 0.757 170 A CB 2.380 21.397 19.000 0.029 0.000 1.337 170 A HN -0.674 7.481 8.150 0.036 0.017 0.423 171 T N 0.792 115.401 114.554 0.092 0.000 2.829 171 T HA 0.643 nan 4.350 nan 0.000 0.282 171 T C -1.801 173.003 174.700 0.173 0.000 0.990 171 T CA 0.302 62.502 62.100 0.167 0.000 1.028 171 T CB 0.777 69.803 68.868 0.263 0.000 0.951 171 T HN 0.461 8.737 8.240 0.060 0.000 0.460 172 M N 6.120 125.794 119.600 0.122 0.000 2.386 172 M HA 0.795 nan 4.480 nan 0.000 0.293 172 M C -2.802 173.522 176.300 0.040 0.000 1.120 172 M CA -0.836 54.538 55.300 0.123 0.000 0.909 172 M CB 4.100 36.670 32.600 -0.050 0.000 1.661 172 M HN 0.702 9.008 8.290 0.026 0.000 0.452 173 L N 5.116 126.355 121.223 0.025 0.000 2.329 173 L HA 0.835 nan 4.340 nan 0.000 0.279 173 L C -2.539 174.230 176.870 -0.167 0.000 1.014 173 L CA -1.227 53.495 54.840 -0.197 0.000 0.814 173 L CB 3.466 45.195 42.059 -0.550 0.000 1.257 173 L HN 0.367 8.702 8.230 0.175 0.000 0.424 174 V N 5.599 125.290 119.914 -0.371 0.000 2.487 174 V HA 0.757 nan 4.120 nan 0.000 0.298 174 V C -2.101 173.825 176.094 -0.279 0.000 1.028 174 V CA -1.366 60.692 62.300 -0.404 0.000 0.860 174 V CB 2.166 33.452 31.823 -0.895 0.000 0.991 174 V HN 0.894 8.806 8.190 -0.463 0.000 0.427 175 L N 8.102 129.282 121.223 -0.071 0.000 2.385 175 L HA 0.955 nan 4.340 nan 0.000 0.273 175 L C -2.933 173.977 176.870 0.067 0.000 0.990 175 L CA -1.325 53.535 54.840 0.034 0.000 0.821 175 L CB 4.715 46.850 42.059 0.127 0.000 1.279 175 L HN 0.667 8.875 8.230 -0.036 0.000 0.412 176 A N 5.557 128.439 122.820 0.104 0.000 2.343 176 A HA 0.939 nan 4.320 nan 0.000 0.308 176 A C -2.353 175.410 177.584 0.298 0.000 1.092 176 A CA -1.271 50.882 52.037 0.192 0.000 0.751 176 A CB 2.620 21.770 19.000 0.251 0.000 1.203 176 A HN 0.994 9.191 8.150 0.080 0.000 0.452 177 M N 2.511 122.270 119.600 0.265 0.000 2.745 177 M HA 0.615 nan 4.480 nan 0.000 0.290 177 M C 0.815 177.248 176.300 0.221 0.000 1.262 177 M CA -1.285 54.165 55.300 0.250 0.000 0.795 177 M CB 4.373 37.083 32.600 0.182 0.000 1.758 177 M HN 0.592 9.007 8.290 0.207 0.000 0.461 178 V N 1.157 121.183 119.914 0.186 0.000 2.363 178 V HA -0.482 nan 4.120 nan 0.000 0.254 178 V C 0.130 176.270 176.094 0.075 0.000 1.074 178 V CA 3.667 66.047 62.300 0.133 0.000 1.069 178 V CB 0.043 31.929 31.823 0.104 0.000 0.659 178 V HN 0.894 9.185 8.190 0.169 0.000 0.455 179 N N -6.156 112.592 118.700 0.079 0.000 2.280 179 N HA 0.121 nan 4.740 nan 0.000 0.192 179 N C 0.031 175.581 175.510 0.066 0.000 1.109 179 N CA -0.521 52.566 53.050 0.060 0.000 0.855 179 N CB 0.140 38.660 38.487 0.055 0.000 0.974 179 N HN -0.054 8.339 8.380 0.100 0.047 0.482 180 G N -1.529 107.316 108.800 0.076 0.000 2.341 180 G HA2 -0.057 nan 3.960 nan 0.000 0.293 180 G HA3 -0.057 nan 3.960 nan 0.000 0.293 180 G C -3.304 171.639 174.900 0.071 0.000 1.298 180 G CA 0.026 45.161 45.100 0.060 0.000 0.868 180 G HN -0.463 7.779 8.290 0.093 0.104 0.540 181 V N -0.288 119.648 119.914 0.035 0.000 2.448 181 V HA 0.647 nan 4.120 nan 0.000 0.295 181 V C -1.502 174.574 176.094 -0.030 0.000 1.025 181 V CA -1.557 60.752 62.300 0.014 0.000 0.859 181 V CB 1.963 33.782 31.823 -0.008 0.000 0.988 181 V HN 0.299 8.501 8.190 0.021 0.000 0.431 182 N N 5.969 124.626 118.700 -0.073 0.000 2.229 182 N HA 0.713 nan 4.740 nan 0.000 0.298 182 N C -2.095 173.216 175.510 -0.331 0.000 1.114 182 N CA -0.544 52.354 53.050 -0.255 0.000 0.776 182 N CB 5.008 43.267 38.487 -0.381 0.000 1.501 182 N HN 0.599 8.964 8.380 -0.026 0.000 0.474 183 C N 0.312 119.319 119.300 -0.489 0.000 2.455 183 C HA 0.917 nan 4.460 nan 0.000 0.320 183 C C -1.525 173.106 174.990 -0.599 0.000 1.226 183 C CA -1.132 57.669 59.018 -0.360 0.000 1.569 183 C CB 1.435 29.086 27.740 -0.148 0.000 2.200 183 C HN 0.843 8.774 8.230 -0.498 0.000 0.491 184 F N 2.172 122.075 119.950 -0.077 0.000 2.493 184 F HA 0.632 nan 4.527 nan 0.000 0.329 184 F C -1.707 174.202 175.800 0.182 0.000 1.126 184 F CA -1.689 56.330 58.000 0.030 0.000 0.937 184 F CB 2.974 41.983 39.000 0.015 0.000 1.146 184 F HN 0.941 9.296 8.300 0.090 0.000 0.442 185 M N 3.780 123.533 119.600 0.255 0.000 2.216 185 M HA 0.472 nan 4.480 nan 0.000 0.356 185 M C -1.714 174.676 176.300 0.150 0.000 1.205 185 M CA -1.648 53.768 55.300 0.193 0.000 1.122 185 M CB 1.775 34.421 32.600 0.077 0.000 1.571 185 M HN 0.632 9.024 8.290 0.171 0.000 0.464 186 L N 6.233 127.431 121.223 -0.041 0.000 2.361 186 L HA 0.205 nan 4.340 nan 0.000 0.278 186 L C -1.484 175.242 176.870 -0.239 0.000 1.113 186 L CA 0.163 54.701 54.840 -0.504 0.000 0.849 186 L CB 0.782 42.470 42.059 -0.620 0.000 1.155 186 L HN 0.484 8.750 8.230 0.061 0.000 0.452 187 D N 8.405 128.682 120.400 -0.205 0.000 2.393 187 D HA 0.284 nan 4.640 nan 0.000 0.232 187 D C -0.975 175.242 176.300 -0.139 0.000 1.192 187 D CA -3.070 50.861 54.000 -0.116 0.000 0.882 187 D CB 1.630 42.389 40.800 -0.068 0.000 1.038 187 D HN 0.300 8.534 8.370 -0.226 0.000 0.499 188 P HA 0.047 nan 4.420 nan 0.000 0.241 188 P C -0.509 176.748 177.300 -0.071 0.000 1.191 188 P CA 0.386 63.423 63.100 -0.104 0.000 0.771 188 P CB 0.068 31.720 31.700 -0.081 0.000 0.929 189 A N 0.105 122.891 122.820 -0.057 0.000 1.968 189 A HA -0.124 nan 4.320 nan 0.000 0.217 189 A C 0.872 178.432 177.584 -0.040 0.000 1.169 189 A CA 1.872 53.885 52.037 -0.040 0.000 0.638 189 A CB 0.287 19.268 19.000 -0.031 0.000 0.812 189 A HN 0.174 8.530 8.150 -0.058 -0.241 0.446 190 I N -9.029 111.512 120.570 -0.049 0.000 4.154 190 I HA 0.333 nan 4.170 nan 0.000 0.334 190 I C 0.665 176.748 176.117 -0.056 0.000 1.371 190 I CA -1.181 60.094 61.300 -0.043 0.000 1.110 190 I CB 1.095 39.077 38.000 -0.030 0.000 1.085 190 I HN -0.855 7.463 8.210 -0.059 -0.143 0.398 191 G N 1.864 110.611 108.800 -0.088 0.000 2.333 191 G HA2 -0.460 nan 3.960 nan 0.000 0.296 191 G HA3 -0.460 nan 3.960 nan 0.000 0.296 191 G C -1.957 172.873 174.900 -0.117 0.000 1.059 191 G CA 0.755 45.786 45.100 -0.114 0.000 1.050 191 G HN -0.128 8.104 8.290 -0.097 0.000 0.508 192 E N -1.513 118.596 120.200 -0.152 0.000 2.275 192 E HA 0.361 nan 4.350 nan 0.000 0.270 192 E C -1.997 174.521 176.600 -0.137 0.000 0.882 192 E CA -2.292 54.060 56.400 -0.079 0.000 0.758 192 E CB 3.977 33.664 29.700 -0.021 0.000 1.195 192 E HN -0.696 7.553 8.360 -0.186 0.000 0.419 193 F N 4.000 123.958 119.950 0.012 0.000 2.424 193 F HA 0.362 nan 4.527 nan 0.000 0.356 193 F C -0.379 175.509 175.800 0.147 0.000 1.110 193 F CA 0.313 58.349 58.000 0.061 0.000 1.161 193 F CB 0.988 39.980 39.000 -0.014 0.000 1.115 193 F HN 0.453 8.881 8.300 0.214 0.000 0.507 194 I N 4.667 125.432 120.570 0.323 0.000 2.412 194 I HA 0.466 nan 4.170 nan 0.000 0.296 194 I C -1.727 174.523 176.117 0.223 0.000 0.987 194 I CA -1.747 59.700 61.300 0.246 0.000 1.180 194 I CB 2.998 41.062 38.000 0.107 0.000 1.340 194 I HN 0.795 9.168 8.210 0.271 0.000 0.455 195 L N 8.040 129.335 121.223 0.120 0.000 2.456 195 L HA 0.102 nan 4.340 nan 0.000 0.277 195 L C -0.805 175.937 176.870 -0.213 0.000 1.124 195 L CA 0.981 55.645 54.840 -0.293 0.000 0.880 195 L CB -0.002 41.906 42.059 -0.252 0.000 1.192 195 L HN 0.231 8.569 8.230 0.179 0.000 0.463 196 V N 2.863 122.619 119.914 -0.263 0.000 3.635 196 V HA 0.386 nan 4.120 nan 0.000 0.266 196 V C -0.116 175.892 176.094 -0.143 0.000 1.316 196 V CA -0.097 62.120 62.300 -0.140 0.000 1.060 196 V CB 1.019 32.799 31.823 -0.070 0.000 0.820 196 V HN 0.700 8.653 8.190 -0.396 0.000 0.447 197 D N 0.766 121.038 120.400 -0.214 0.000 2.861 197 D HA 0.276 nan 4.640 nan 0.000 0.216 197 D C -2.640 173.538 176.300 -0.204 0.000 1.323 197 D CA -0.277 53.632 54.000 -0.152 0.000 0.917 197 D CB 2.949 43.690 40.800 -0.098 0.000 1.582 197 D HN -0.674 7.494 8.370 -0.337 0.000 0.576 198 R N 1.482 121.896 120.500 -0.142 0.000 2.599 198 R HA 0.541 nan 4.340 nan 0.000 0.295 198 R C -0.402 175.863 176.300 -0.059 0.000 0.963 198 R CA -1.281 54.741 56.100 -0.129 0.000 0.883 198 R CB 2.346 32.588 30.300 -0.096 0.000 1.171 198 R HN -0.041 8.171 8.270 -0.097 0.000 0.450 199 N N 0.621 119.299 118.700 -0.036 0.000 2.641 199 N HA -0.504 nan 4.740 nan 0.000 0.267 199 N C -0.795 174.701 175.510 -0.022 0.000 1.087 199 N CA 0.824 53.870 53.050 -0.008 0.000 0.731 199 N CB -0.951 37.543 38.487 0.012 0.000 0.886 199 N HN 0.394 8.745 8.380 -0.049 0.000 0.547 200 V N -0.366 119.528 119.914 -0.033 0.000 2.637 200 V HA -0.102 nan 4.120 nan 0.000 0.296 200 V C -0.501 175.579 176.094 -0.023 0.000 1.046 200 V CA 0.717 62.998 62.300 -0.032 0.000 1.066 200 V CB 0.623 32.423 31.823 -0.038 0.000 0.968 200 V HN -0.172 7.994 8.190 -0.039 0.000 0.483 201 K N 3.591 123.977 120.400 -0.023 0.000 2.378 201 K HA 0.390 nan 4.320 nan 0.000 0.252 201 K C -1.314 175.272 176.600 -0.024 0.000 0.931 201 K CA -1.833 54.441 56.287 -0.021 0.000 0.794 201 K CB 2.937 35.426 32.500 -0.019 0.000 1.181 201 K HN -0.183 8.052 8.250 -0.025 0.000 0.425 202 I N 2.183 122.740 120.570 -0.021 0.000 2.662 202 I HA 0.050 nan 4.170 nan 0.000 0.291 202 I C -0.417 175.682 176.117 -0.029 0.000 1.046 202 I CA -0.875 60.411 61.300 -0.024 0.000 1.361 202 I CB 1.632 39.626 38.000 -0.011 0.000 1.429 202 I HN 0.526 8.631 8.210 -0.018 0.094 0.558 203 K N 7.669 128.042 120.400 -0.047 0.000 2.489 203 K HA -0.135 nan 4.320 nan 0.000 0.278 203 K C -0.293 176.287 176.600 -0.033 0.000 1.000 203 K CA 0.988 57.241 56.287 -0.057 0.000 1.012 203 K CB 0.510 32.948 32.500 -0.103 0.000 0.903 203 K HN 0.336 8.552 8.250 -0.056 0.000 0.485 204 K N 1.252 121.638 120.400 -0.023 0.000 2.103 204 K HA -0.318 nan 4.320 nan 0.000 0.207 204 K C 0.274 176.882 176.600 0.013 0.000 1.048 204 K CA 2.783 59.068 56.287 -0.004 0.000 0.930 204 K CB 0.354 32.853 32.500 -0.002 0.000 0.716 204 K HN 0.336 8.568 8.250 -0.029 0.000 0.444 205 K N -3.563 116.839 120.400 0.004 0.000 2.482 205 K HA 0.259 nan 4.320 nan 0.000 0.251 205 K C -1.222 175.362 176.600 -0.025 0.000 0.936 205 K CA -1.362 54.946 56.287 0.034 0.000 0.791 205 K CB 2.804 35.336 32.500 0.052 0.000 1.213 205 K HN -0.702 7.522 8.250 -0.021 0.014 0.428 206 G N 1.673 110.462 108.800 -0.019 0.000 2.753 206 G HA2 0.526 nan 3.960 nan 0.000 0.285 206 G HA3 0.526 nan 3.960 nan 0.000 0.285 206 G C -1.741 172.967 174.900 -0.321 0.000 1.344 206 G CA -1.399 43.611 45.100 -0.150 0.000 1.050 206 G HN 0.702 9.398 8.290 0.074 -0.362 0.532 207 S N -2.190 113.234 115.700 -0.460 0.000 2.901 207 S HA 0.143 nan 4.470 nan 0.000 0.248 207 S C -1.249 173.003 174.600 -0.581 0.000 1.021 207 S CA -0.411 57.249 58.200 -0.900 0.000 1.090 207 S CB 0.637 63.530 63.200 -0.511 0.000 1.039 207 S HN 0.268 8.378 8.310 -0.334 0.000 0.514 208 I N 1.085 121.529 120.570 -0.210 0.000 2.656 208 I HA 0.713 nan 4.170 nan 0.000 0.292 208 I C -2.527 173.781 176.117 0.318 0.000 1.144 208 I CA -0.518 60.833 61.300 0.085 0.000 1.038 208 I CB 4.369 42.437 38.000 0.113 0.000 1.244 208 I HN -0.812 7.308 8.210 -0.150 0.000 0.420 209 Y N 3.762 124.239 120.300 0.295 0.000 2.509 209 Y HA 0.792 nan 4.550 nan 0.000 0.341 209 Y C -2.390 173.642 175.900 0.220 0.000 1.038 209 Y CA -3.153 55.122 58.100 0.291 0.000 1.089 209 Y CB 2.930 41.563 38.460 0.288 0.000 1.241 209 Y HN 0.193 8.545 8.280 0.120 0.000 0.468 210 S N 0.844 116.696 115.700 0.253 0.000 2.776 210 S HA 0.329 nan 4.470 nan 0.000 0.284 210 S C -2.285 172.389 174.600 0.125 0.000 1.160 210 S CA -0.654 57.674 58.200 0.213 0.000 1.051 210 S CB 1.585 65.027 63.200 0.404 0.000 1.037 210 S HN 0.087 8.600 8.310 0.338 0.000 0.485 211 I N 1.423 121.973 120.570 -0.033 0.000 2.947 211 I HA 0.115 nan 4.170 nan 0.000 0.301 211 I C -2.817 172.856 176.117 -0.739 0.000 1.453 211 I CA -0.830 60.269 61.300 -0.335 0.000 0.984 211 I CB 3.291 41.197 38.000 -0.156 0.000 1.333 211 I HN 0.129 8.313 8.210 -0.044 0.000 0.475 212 N N 4.465 122.612 118.700 -0.922 0.000 2.508 212 N HA -0.017 nan 4.740 nan 0.000 0.253 212 N C 0.735 176.138 175.510 -0.178 0.000 1.145 212 N CA -0.812 51.817 53.050 -0.701 0.000 0.973 212 N CB -0.989 37.215 38.487 -0.471 0.000 1.305 212 N HN 0.476 8.410 8.380 -0.744 0.000 0.506 213 E N 6.248 126.392 120.200 -0.093 0.000 2.515 213 E HA -0.259 nan 4.350 nan 0.000 0.201 213 E C 1.775 178.264 176.600 -0.185 0.000 1.071 213 E CA 1.656 58.068 56.400 0.020 0.000 0.880 213 E CB -0.339 29.409 29.700 0.080 0.000 0.828 213 E HN -0.076 8.201 8.360 -0.138 0.000 0.540 214 G N -0.246 108.363 108.800 -0.319 0.000 2.498 214 G HA2 -0.200 nan 3.960 nan 0.000 0.219 214 G HA3 -0.200 nan 3.960 nan 0.000 0.219 214 G C 0.728 175.345 174.900 -0.471 0.000 1.119 214 G CA 1.423 46.297 45.100 -0.377 0.000 0.766 214 G HN 0.036 8.356 8.290 -0.353 -0.242 0.552 215 Y N -0.245 119.837 120.300 -0.364 0.000 2.462 215 Y HA 0.002 nan 4.550 nan 0.000 0.293 215 Y C 0.754 176.057 175.900 -0.996 0.000 1.195 215 Y CA -2.102 55.676 58.100 -0.538 0.000 1.276 215 Y CB -1.941 36.233 38.460 -0.477 0.000 1.082 215 Y HN -0.591 7.323 8.280 -0.546 0.038 0.514 216 A N 0.854 123.225 122.820 -0.749 0.000 1.958 216 A HA -0.413 nan 4.320 nan 0.000 0.221 216 A C 1.310 178.677 177.584 -0.363 0.000 1.178 216 A CA 3.362 55.022 52.037 -0.628 0.000 0.642 216 A CB -0.911 17.956 19.000 -0.221 0.000 0.816 216 A HN -0.000 7.665 8.150 -0.506 0.181 0.453 217 K N -4.070 116.196 120.400 -0.224 0.000 2.442 217 K HA -0.226 nan 4.320 nan 0.000 0.198 217 K C 1.594 178.134 176.600 -0.101 0.000 1.044 217 K CA 2.363 58.579 56.287 -0.119 0.000 0.948 217 K CB -0.509 31.946 32.500 -0.074 0.000 0.762 217 K HN 0.156 8.278 8.250 -0.213 0.000 0.472 218 E N -2.952 117.148 120.200 -0.167 0.000 2.476 218 E HA 0.104 nan 4.350 nan 0.000 0.199 218 E C -0.286 176.333 176.600 0.031 0.000 1.021 218 E CA -1.283 55.072 56.400 -0.075 0.000 0.907 218 E CB 0.164 29.826 29.700 -0.064 0.000 0.974 218 E HN -0.149 7.852 8.360 -0.300 0.180 0.489 219 F N 0.410 120.360 119.950 -0.001 0.000 2.459 219 F HA -0.129 nan 4.527 nan 0.000 0.346 219 F C 0.492 176.265 175.800 -0.046 0.000 1.128 219 F CA -0.428 57.557 58.000 -0.026 0.000 1.268 219 F CB -0.039 38.943 39.000 -0.030 0.000 1.161 219 F HN -0.808 7.430 8.300 -0.103 0.000 0.583 220 D N 1.745 122.230 120.400 0.140 0.000 2.358 220 D HA 0.166 nan 4.640 nan 0.000 0.244 220 D C -0.152 176.079 176.300 -0.116 0.000 1.163 220 D CA -1.675 52.324 54.000 -0.002 0.000 0.945 220 D CB -0.364 40.419 40.800 -0.028 0.000 1.152 220 D HN 0.307 8.767 8.370 0.151 0.000 0.451 221 P HA -0.230 nan 4.420 nan 0.000 0.220 221 P C 0.382 177.365 177.300 -0.529 0.000 1.148 221 P CA 2.211 65.143 63.100 -0.280 0.000 0.803 221 P CB 0.014 31.588 31.700 -0.210 0.000 0.782 222 A N -1.091 121.253 122.820 -0.793 0.000 1.897 222 A HA -0.184 nan 4.320 nan 0.000 0.215 222 A C 2.139 179.417 177.584 -0.510 0.000 1.181 222 A CA 3.032 54.559 52.037 -0.850 0.000 0.620 222 A CB -0.555 17.579 19.000 -1.443 0.000 0.821 222 A HN -0.285 7.618 8.150 -0.704 -0.176 0.443 223 I N -1.842 118.460 120.570 -0.448 0.000 2.202 223 I HA -0.479 nan 4.170 nan 0.000 0.242 223 I C 1.887 177.895 176.117 -0.182 0.000 1.091 223 I CA 2.763 63.873 61.300 -0.317 0.000 1.368 223 I CB -1.301 36.397 38.000 -0.503 0.000 1.058 223 I HN -0.331 7.844 8.210 -0.485 -0.256 0.410 224 T N 1.861 116.352 114.554 -0.105 0.000 2.699 224 T HA -0.419 nan 4.350 nan 0.000 0.268 224 T C 1.978 176.656 174.700 -0.036 0.000 1.036 224 T CA 5.110 67.212 62.100 0.003 0.000 1.147 224 T CB -0.718 68.172 68.868 0.036 0.000 0.862 224 T HN -0.015 8.158 8.240 -0.111 0.000 0.446 225 E N 1.487 121.650 120.200 -0.063 0.000 2.072 225 E HA -0.333 nan 4.350 nan 0.000 0.191 225 E C 1.587 178.143 176.600 -0.074 0.000 0.985 225 E CA 2.839 59.215 56.400 -0.040 0.000 0.801 225 E CB 0.015 29.723 29.700 0.012 0.000 0.750 225 E HN -0.446 7.848 8.360 -0.110 0.000 0.452 226 Y N 0.570 120.760 120.300 -0.183 0.000 2.165 226 Y HA -0.386 nan 4.550 nan 0.000 0.286 226 Y C 2.151 177.890 175.900 -0.269 0.000 1.155 226 Y CA 3.457 61.428 58.100 -0.214 0.000 1.164 226 Y CB 0.022 38.344 38.460 -0.231 0.000 0.978 226 Y HN -0.211 7.997 8.280 -0.000 0.072 0.513 227 I N -2.235 118.135 120.570 -0.334 0.000 2.353 227 I HA -0.590 nan 4.170 nan 0.000 0.248 227 I C 1.642 177.547 176.117 -0.354 0.000 1.119 227 I CA 3.434 64.455 61.300 -0.465 0.000 1.417 227 I CB -0.319 37.552 38.000 -0.215 0.000 1.078 227 I HN 0.154 8.280 8.210 -0.140 0.000 0.421 228 Q N 0.080 119.781 119.800 -0.165 0.000 2.096 228 Q HA -0.380 nan 4.340 nan 0.000 0.204 228 Q C 1.935 177.921 176.000 -0.024 0.000 0.982 228 Q CA 3.093 58.892 55.803 -0.006 0.000 0.850 228 Q CB -0.609 28.123 28.738 -0.009 0.000 0.901 228 Q HN -0.465 7.633 8.270 -0.146 0.084 0.422 229 R N -2.685 117.695 120.500 -0.200 0.000 2.148 229 R HA -0.267 nan 4.340 nan 0.000 0.223 229 R C 0.428 176.509 176.300 -0.366 0.000 1.088 229 R CA 2.581 58.541 56.100 -0.235 0.000 0.985 229 R CB -0.015 30.123 30.300 -0.271 0.000 0.880 229 R HN -0.472 7.635 8.270 -0.253 0.011 0.451 230 K N -4.185 115.868 120.400 -0.578 0.000 2.243 230 K HA -0.084 nan 4.320 nan 0.000 0.201 230 K C 1.726 178.111 176.600 -0.358 0.000 1.051 230 K CA 1.895 57.787 56.287 -0.657 0.000 0.970 230 K CB -0.401 31.486 32.500 -1.021 0.000 0.755 230 K HN -0.686 7.044 8.250 -0.645 0.134 0.465 231 K N -1.459 118.743 120.400 -0.331 0.000 2.166 231 K HA -0.089 nan 4.320 nan 0.000 0.201 231 K C 1.124 177.324 176.600 -0.668 0.000 1.052 231 K CA 2.637 58.674 56.287 -0.417 0.000 0.969 231 K CB 0.806 33.043 32.500 -0.438 0.000 0.761 231 K HN -0.556 7.501 8.250 -0.322 0.000 0.459 232 F N -0.231 119.661 119.950 -0.097 0.000 2.371 232 F HA 0.342 nan 4.527 nan 0.000 0.343 232 F C -2.287 173.462 175.800 -0.086 0.000 1.150 232 F CA -3.036 54.923 58.000 -0.069 0.000 1.220 232 F CB 0.147 39.109 39.000 -0.063 0.000 1.475 232 F HN -0.267 7.908 8.300 -0.035 0.105 0.521 233 P HA 0.188 nan 4.420 nan 0.000 0.270 233 P C -1.191 176.115 177.300 0.010 0.000 1.242 233 P CA -1.799 61.284 63.100 -0.028 0.000 0.768 233 P CB -0.158 31.527 31.700 -0.024 0.000 0.820 234 P HA -0.135 nan 4.420 nan 0.000 0.226 234 P C -1.129 176.175 177.300 0.006 0.000 1.146 234 P CA 1.903 65.007 63.100 0.006 0.000 0.773 234 P CB -0.581 31.114 31.700 -0.009 0.000 0.772 235 D N -4.291 116.112 120.400 0.006 0.000 2.395 235 D HA -0.067 nan 4.640 nan 0.000 0.213 235 D C -0.097 176.212 176.300 0.015 0.000 1.110 235 D CA -0.901 53.105 54.000 0.010 0.000 0.835 235 D CB -0.247 40.559 40.800 0.009 0.000 0.965 235 D HN -0.161 8.168 8.370 0.000 0.041 0.505 236 N N -1.819 116.892 118.700 0.019 0.000 2.747 236 N HA -0.391 nan 4.740 nan 0.000 0.249 236 N C -0.540 174.982 175.510 0.021 0.000 1.107 236 N CA 0.897 53.962 53.050 0.023 0.000 0.707 236 N CB -1.408 37.093 38.487 0.024 0.000 1.054 236 N HN 0.444 8.628 8.380 0.019 0.208 0.555 237 S N -0.253 115.461 115.700 0.022 0.000 2.640 237 S HA 0.022 nan 4.470 nan 0.000 0.262 237 S C -0.621 173.998 174.600 0.032 0.000 1.232 237 S CA 0.039 58.257 58.200 0.030 0.000 0.988 237 S CB 1.488 64.713 63.200 0.041 0.000 1.034 237 S HN -0.639 7.844 8.310 0.019 -0.161 0.569 238 A N 0.135 122.982 122.820 0.045 0.000 2.425 238 A HA 0.185 nan 4.320 nan 0.000 0.249 238 A C -1.562 176.072 177.584 0.083 0.000 1.084 238 A CA -1.821 50.244 52.037 0.046 0.000 0.781 238 A CB -0.814 18.211 19.000 0.042 0.000 1.019 238 A HN 0.122 8.301 8.150 0.049 0.000 0.490 239 P HA 0.019 nan 4.420 nan 0.000 0.272 239 P C -1.466 175.975 177.300 0.236 0.000 1.223 239 P CA -0.652 62.492 63.100 0.073 0.000 0.784 239 P CB 0.386 32.057 31.700 -0.048 0.000 0.923 240 Y N 0.997 121.319 120.300 0.037 0.000 2.357 240 Y HA 0.106 nan 4.550 nan 0.000 0.340 240 Y C 1.013 177.010 175.900 0.161 0.000 1.260 240 Y CA -0.765 57.417 58.100 0.136 0.000 1.425 240 Y CB 0.895 39.515 38.460 0.268 0.000 1.326 240 Y HN 0.052 8.539 8.280 0.345 0.000 0.580 241 G N -0.803 108.104 108.800 0.178 0.000 2.400 241 G HA2 0.173 nan 3.960 nan 0.000 0.301 241 G HA3 0.173 nan 3.960 nan 0.000 0.301 241 G C -2.689 172.170 174.900 -0.068 0.000 1.154 241 G CA -1.138 44.001 45.100 0.065 0.000 0.852 241 G HN 0.208 8.549 8.290 0.086 0.000 0.511 242 A N 1.899 124.602 122.820 -0.195 0.000 2.312 242 A HA 0.752 nan 4.320 nan 0.000 0.328 242 A C -0.831 176.634 177.584 -0.199 0.000 1.158 242 A CA -0.687 51.066 52.037 -0.473 0.000 0.821 242 A CB 1.396 20.130 19.000 -0.444 0.000 1.170 242 A HN 0.102 8.199 8.150 -0.087 0.000 0.490 243 R N 1.983 122.395 120.500 -0.148 0.000 2.515 243 R HA 0.202 nan 4.340 nan 0.000 0.278 243 R C -2.225 174.161 176.300 0.143 0.000 1.107 243 R CA -0.504 55.597 56.100 0.002 0.000 0.945 243 R CB 3.873 34.182 30.300 0.016 0.000 1.219 243 R HN 0.131 8.260 8.270 -0.236 0.000 0.434 244 Y N 2.620 122.926 120.300 0.010 0.000 2.307 244 Y HA 0.099 nan 4.550 nan 0.000 0.323 244 Y C -1.711 174.230 175.900 0.070 0.000 1.100 244 Y CA -0.291 57.854 58.100 0.074 0.000 1.140 244 Y CB 1.326 39.827 38.460 0.070 0.000 1.159 244 Y HN -0.206 8.172 8.280 0.162 0.000 0.436 245 V N 7.136 126.929 119.914 -0.201 0.000 2.599 245 V HA 0.179 nan 4.120 nan 0.000 0.245 245 V C 0.264 176.213 176.094 -0.241 0.000 1.046 245 V CA 1.432 63.642 62.300 -0.151 0.000 1.065 245 V CB 0.585 32.340 31.823 -0.114 0.000 0.703 245 V HN 0.660 9.205 8.190 -0.279 -0.522 0.464 246 G N -2.183 106.280 108.800 -0.562 0.000 2.179 246 G HA2 -0.283 nan 3.960 nan 0.000 0.220 246 G HA3 -0.283 nan 3.960 nan 0.000 0.220 246 G C -1.137 173.672 174.900 -0.153 0.000 0.990 246 G CA 0.082 44.960 45.100 -0.369 0.000 0.646 246 G HN 0.118 8.254 8.290 -0.777 -0.313 0.517 247 S N -1.752 113.851 115.700 -0.161 0.000 2.473 247 S HA 0.379 nan 4.470 nan 0.000 0.307 247 S C -0.226 174.275 174.600 -0.165 0.000 1.094 247 S CA -2.344 55.797 58.200 -0.097 0.000 1.070 247 S CB 2.898 66.056 63.200 -0.069 0.000 1.019 247 S HN -0.785 7.463 8.310 -0.218 -0.069 0.480 248 M N 5.299 124.810 119.600 -0.147 0.000 2.159 248 M HA -0.269 nan 4.480 nan 0.000 0.263 248 M C 1.192 177.258 176.300 -0.391 0.000 1.063 248 M CA 4.069 59.200 55.300 -0.282 0.000 1.110 248 M CB 0.194 32.692 32.600 -0.170 0.000 1.374 248 M HN 0.136 8.743 8.290 -0.085 -0.368 0.411 249 V N -2.105 117.626 119.914 -0.305 0.000 2.515 249 V HA -0.377 nan 4.120 nan 0.000 0.250 249 V C 1.481 177.379 176.094 -0.327 0.000 1.058 249 V CA 3.895 65.948 62.300 -0.411 0.000 1.064 249 V CB -1.364 30.282 31.823 -0.294 0.000 0.675 249 V HN -0.137 8.257 8.190 -0.208 -0.330 0.461 250 A N -0.521 122.174 122.820 -0.208 0.000 1.898 250 A HA -0.253 nan 4.320 nan 0.000 0.214 250 A C 1.776 179.286 177.584 -0.123 0.000 1.183 250 A CA 3.322 55.290 52.037 -0.115 0.000 0.622 250 A CB -0.613 18.337 19.000 -0.082 0.000 0.824 250 A HN -0.363 7.549 8.150 -0.198 0.119 0.444 251 D N -0.696 119.576 120.400 -0.213 0.000 2.084 251 D HA -0.227 nan 4.640 nan 0.000 0.194 251 D C 2.697 178.843 176.300 -0.255 0.000 0.990 251 D CA 3.826 57.712 54.000 -0.190 0.000 0.826 251 D CB -0.125 40.538 40.800 -0.229 0.000 0.971 251 D HN -0.333 7.883 8.370 -0.256 0.000 0.453 252 V N 0.048 119.674 119.914 -0.479 0.000 2.407 252 V HA -0.360 nan 4.120 nan 0.000 0.248 252 V C 1.732 177.708 176.094 -0.197 0.000 1.055 252 V CA 4.390 66.464 62.300 -0.377 0.000 1.049 252 V CB -0.696 30.832 31.823 -0.491 0.000 0.662 252 V HN 0.242 8.065 8.190 -0.612 0.000 0.455 253 H N 0.372 119.288 119.070 -0.256 0.000 2.357 253 H HA -0.271 nan 4.556 nan 0.000 0.301 253 H C 1.764 177.101 175.328 0.015 0.000 1.082 253 H CA 3.755 59.773 56.048 -0.051 0.000 1.342 253 H CB 0.154 29.918 29.762 0.003 0.000 1.389 253 H HN -0.127 7.933 8.280 -0.195 0.103 0.511 254 R N -1.382 119.072 120.500 -0.077 0.000 2.091 254 R HA -0.371 nan 4.340 nan 0.000 0.238 254 R C 2.205 178.503 176.300 -0.003 0.000 1.136 254 R CA 3.868 59.942 56.100 -0.043 0.000 0.959 254 R CB -0.151 30.155 30.300 0.011 0.000 0.856 254 R HN 0.063 8.325 8.270 -0.014 0.000 0.437 255 T N 2.508 117.065 114.554 0.004 0.000 2.708 255 T HA -0.253 nan 4.350 nan 0.000 0.266 255 T C 2.371 177.072 174.700 0.003 0.000 1.037 255 T CA 4.619 66.747 62.100 0.046 0.000 1.146 255 T CB -0.607 68.308 68.868 0.078 0.000 0.865 255 T HN -0.156 8.072 8.240 -0.019 0.000 0.435 256 L N 1.040 122.235 121.223 -0.047 0.000 2.012 256 L HA -0.334 nan 4.340 nan 0.000 0.210 256 L C 1.328 178.151 176.870 -0.078 0.000 1.073 256 L CA 3.289 58.098 54.840 -0.052 0.000 0.748 256 L CB -0.253 41.783 42.059 -0.039 0.000 0.891 256 L HN -0.200 7.990 8.230 -0.065 0.000 0.431 257 V N -1.967 117.859 119.914 -0.147 0.000 2.307 257 V HA -0.312 nan 4.120 nan 0.000 0.245 257 V C 1.804 177.923 176.094 0.042 0.000 1.045 257 V CA 3.959 66.209 62.300 -0.084 0.000 1.024 257 V CB -0.161 31.569 31.823 -0.156 0.000 0.651 257 V HN -0.404 7.639 8.190 -0.245 0.000 0.449 258 Y N -1.200 119.049 120.300 -0.085 0.000 2.458 258 Y HA 0.172 nan 4.550 nan 0.000 0.254 258 Y C -0.613 175.262 175.900 -0.042 0.000 1.120 258 Y CA 0.249 58.315 58.100 -0.056 0.000 1.282 258 Y CB 2.317 40.746 38.460 -0.052 0.000 1.109 258 Y HN 0.203 8.551 8.280 0.112 0.000 0.526 259 G N -2.804 105.956 108.800 -0.067 0.000 2.733 259 G HA2 -0.429 nan 3.960 nan 0.000 0.686 259 G HA3 -0.429 nan 3.960 nan 0.000 0.686 259 G C -1.281 173.609 174.900 -0.017 0.000 1.373 259 G CA -0.428 44.623 45.100 -0.081 0.000 0.838 259 G HN -0.354 7.839 8.290 0.002 0.097 0.588 260 G N -0.696 108.129 108.800 0.041 0.000 2.250 260 G HA2 -0.073 nan 3.960 nan 0.000 0.252 260 G HA3 -0.073 nan 3.960 nan 0.000 0.252 260 G C -2.977 172.037 174.900 0.191 0.000 1.325 260 G CA -0.232 44.945 45.100 0.128 0.000 1.091 260 G HN 0.133 8.446 8.290 0.040 0.000 0.476 261 I N -0.390 120.339 120.570 0.264 0.000 2.802 261 I HA 0.993 nan 4.170 nan 0.000 0.298 261 I C -2.927 173.371 176.117 0.303 0.000 1.176 261 I CA -2.601 58.849 61.300 0.249 0.000 1.025 261 I CB 3.935 42.074 38.000 0.231 0.000 1.243 261 I HN 0.010 8.403 8.210 0.305 0.000 0.424 262 F N 7.935 127.967 119.950 0.135 0.000 2.540 262 F HA 0.749 nan 4.527 nan 0.000 0.317 262 F C -2.737 173.141 175.800 0.131 0.000 1.104 262 F CA -2.115 55.976 58.000 0.151 0.000 0.913 262 F CB 4.187 43.261 39.000 0.124 0.000 1.170 262 F HN 0.609 9.079 8.300 0.283 0.000 0.450 263 M N 6.727 125.870 119.600 -0.763 0.000 2.386 263 M HA 0.479 nan 4.480 nan 0.000 0.293 263 M C -2.419 173.471 176.300 -0.684 0.000 1.120 263 M CA -0.570 54.402 55.300 -0.547 0.000 0.909 263 M CB 4.106 36.528 32.600 -0.298 0.000 1.661 263 M HN 0.681 8.431 8.290 -0.900 0.000 0.452 264 Y N 3.589 123.636 120.300 -0.421 0.000 2.541 264 Y HA 0.464 nan 4.550 nan 0.000 0.350 264 Y C -3.393 172.454 175.900 -0.088 0.000 1.075 264 Y CA -2.578 55.420 58.100 -0.170 0.000 1.302 264 Y CB 2.701 41.169 38.460 0.013 0.000 1.094 264 Y HN 0.798 8.998 8.280 -0.134 0.000 0.579 265 P HA 0.268 nan 4.420 nan 0.000 0.301 265 P C -1.916 175.449 177.300 0.109 0.000 1.309 265 P CA -1.894 61.237 63.100 0.051 0.000 0.782 265 P CB 1.524 33.200 31.700 -0.040 0.000 1.282 266 A N -2.539 120.327 122.820 0.076 0.000 2.371 266 A HA 0.070 nan 4.320 nan 0.000 0.257 266 A C -0.812 176.823 177.584 0.086 0.000 1.089 266 A CA 0.375 52.454 52.037 0.070 0.000 0.794 266 A CB 0.984 20.013 19.000 0.048 0.000 1.029 266 A HN 0.334 8.518 8.150 0.057 0.000 0.488 267 N N 1.422 120.156 118.700 0.057 0.000 2.591 267 N HA 0.024 nan 4.740 nan 0.000 0.275 267 N C -0.032 175.490 175.510 0.020 0.000 0.863 267 N CA 1.602 54.691 53.050 0.064 0.000 1.019 267 N CB 1.110 39.622 38.487 0.042 0.000 1.674 267 N HN 0.081 8.480 8.380 0.032 0.000 1.001 268 K N -2.988 117.404 120.400 -0.013 0.000 2.548 268 K HA 0.024 nan 4.320 nan 0.000 0.193 268 K C -0.936 175.658 176.600 -0.010 0.000 1.714 268 K CA 0.324 56.608 56.287 -0.006 0.000 1.024 268 K CB 1.080 33.578 32.500 -0.003 0.000 1.484 268 K HN -0.068 8.156 8.250 -0.043 0.000 0.602 269 K N 3.639 124.024 120.400 -0.025 0.000 2.121 269 K HA 0.044 nan 4.320 nan 0.000 0.235 269 K C -0.979 175.621 176.600 0.001 0.000 1.200 269 K CA -0.024 56.258 56.287 -0.010 0.000 1.115 269 K CB -1.648 30.846 32.500 -0.010 0.000 1.474 269 K HN -0.552 7.893 8.250 -0.051 -0.226 0.295 270 S N 0.358 116.061 115.700 0.004 0.000 3.760 270 S HA -0.311 nan 4.470 nan 0.000 0.734 270 S C -1.325 173.282 174.600 0.011 0.000 1.581 270 S CA 1.108 59.311 58.200 0.007 0.000 1.575 270 S CB 0.039 63.242 63.200 0.004 0.000 0.391 270 S HN 0.027 8.315 8.310 0.004 0.025 0.901 271 P HA 0.012 nan 4.420 nan 0.000 0.285 271 P C -1.712 175.595 177.300 0.012 0.000 1.521 271 P CA 0.582 63.692 63.100 0.017 0.000 0.792 271 P CB -0.408 31.302 31.700 0.017 0.000 1.613 272 K N -3.692 116.713 120.400 0.009 0.000 2.481 272 K HA 0.144 nan 4.320 nan 0.000 0.210 272 K C -0.207 176.394 176.600 0.002 0.000 1.161 272 K CA -0.563 55.724 56.287 0.001 0.000 1.023 272 K CB 2.060 34.556 32.500 -0.006 0.000 0.971 272 K HN -0.422 7.748 8.250 0.011 0.087 0.577 273 G N 0.670 109.481 108.800 0.019 0.000 2.746 273 G HA2 -0.270 nan 3.960 nan 0.000 0.685 273 G HA3 -0.270 nan 3.960 nan 0.000 0.685 273 G C -0.830 174.047 174.900 -0.038 0.000 1.350 273 G CA -0.412 44.708 45.100 0.034 0.000 0.837 273 G HN -0.352 7.949 8.290 0.019 0.000 0.564 274 K N 0.132 120.444 120.400 -0.147 0.000 2.128 274 K HA -0.015 nan 4.320 nan 0.000 0.202 274 K C 0.269 176.730 176.600 -0.232 0.000 1.050 274 K CA 1.063 57.214 56.287 -0.227 0.000 0.966 274 K CB 0.649 32.902 32.500 -0.412 0.000 0.759 274 K HN 0.232 8.366 8.250 -0.194 0.000 0.454 275 L N -1.158 119.891 121.223 -0.290 0.000 2.464 275 L HA 0.119 nan 4.340 nan 0.000 0.264 275 L C -0.605 176.181 176.870 -0.140 0.000 1.199 275 L CA 0.020 54.747 54.840 -0.188 0.000 0.818 275 L CB 0.254 42.225 42.059 -0.147 0.000 1.102 275 L HN -0.482 7.554 8.230 -0.322 0.000 0.473 276 R N -1.360 119.035 120.500 -0.176 0.000 2.532 276 R HA 0.502 nan 4.340 nan 0.000 0.295 276 R C 0.269 176.387 176.300 -0.303 0.000 0.968 276 R CA -1.149 54.778 56.100 -0.289 0.000 0.916 276 R CB 0.777 30.733 30.300 -0.573 0.000 1.124 276 R HN 0.254 8.706 8.270 -0.157 -0.276 0.463 277 L N 4.579 125.656 121.223 -0.243 0.000 2.005 277 L HA -0.176 nan 4.340 nan 0.000 0.207 277 L C 0.630 177.413 176.870 -0.146 0.000 1.072 277 L CA 3.660 58.410 54.840 -0.149 0.000 0.744 277 L CB 0.231 42.233 42.059 -0.094 0.000 0.895 277 L HN 0.800 8.785 8.230 -0.227 0.108 0.433 278 L N -3.782 117.320 121.223 -0.202 0.000 2.056 278 L HA -0.331 nan 4.340 nan 0.000 0.207 278 L C 0.648 177.526 176.870 0.014 0.000 1.078 278 L CA 2.875 57.693 54.840 -0.036 0.000 0.749 278 L CB 0.130 42.213 42.059 0.039 0.000 0.901 278 L HN -0.081 7.978 8.230 -0.285 0.000 0.433 279 Y N -11.594 108.723 120.300 0.029 0.000 2.500 279 Y HA 0.122 nan 4.550 nan 0.000 0.246 279 Y C -0.881 175.025 175.900 0.010 0.000 1.146 279 Y CA -1.600 56.509 58.100 0.016 0.000 1.230 279 Y CB 0.121 38.580 38.460 -0.002 0.000 1.214 279 Y HN -0.604 7.185 8.280 -0.819 0.000 0.526 280 E N -0.670 119.523 120.200 -0.012 0.000 3.100 280 E HA 0.100 nan 4.350 nan 0.000 0.191 280 E C 1.484 178.074 176.600 -0.015 0.000 1.097 280 E CA 1.014 57.422 56.400 0.012 0.000 1.339 280 E CB 1.973 31.671 29.700 -0.004 0.000 1.330 280 E HN -0.509 7.753 8.360 -0.164 0.000 0.511 281 C N 1.443 120.721 119.300 -0.037 0.000 2.413 281 C HA -0.315 nan 4.460 nan 0.000 0.277 281 C C 1.850 176.852 174.990 0.021 0.000 1.228 281 C CA 5.268 64.285 59.018 -0.001 0.000 1.731 281 C CB -1.198 26.532 27.740 -0.016 0.000 2.042 281 C HN 0.453 8.535 8.230 -0.081 0.099 0.468 282 N N -0.500 118.212 118.700 0.020 0.000 2.106 282 N HA -0.100 nan 4.740 nan 0.000 0.188 282 N C -1.021 174.525 175.510 0.059 0.000 1.029 282 N CA 4.750 57.834 53.050 0.058 0.000 0.848 282 N CB -1.540 36.993 38.487 0.077 0.000 1.007 282 N HN 0.202 8.578 8.380 -0.006 0.000 0.423 283 P HA -0.240 nan 4.420 nan 0.000 0.215 283 P C 1.280 178.613 177.300 0.055 0.000 1.157 283 P CA 3.103 66.189 63.100 -0.024 0.000 0.868 283 P CB -0.155 31.494 31.700 -0.084 0.000 0.788 284 M N -3.910 115.715 119.600 0.041 0.000 2.200 284 M HA -0.210 nan 4.480 nan 0.000 0.265 284 M C 2.164 178.511 176.300 0.079 0.000 1.066 284 M CA 1.318 56.647 55.300 0.048 0.000 1.127 284 M CB -1.233 31.352 32.600 -0.026 0.000 1.379 284 M HN -0.650 7.650 8.290 0.017 0.000 0.420 285 A N 0.214 123.085 122.820 0.085 0.000 1.902 285 A HA -0.303 nan 4.320 nan 0.000 0.217 285 A C 1.700 179.340 177.584 0.093 0.000 1.181 285 A CA 3.196 55.282 52.037 0.083 0.000 0.623 285 A CB -1.124 17.924 19.000 0.079 0.000 0.818 285 A HN 0.287 8.483 8.150 0.076 0.000 0.443 286 Y N -0.823 119.484 120.300 0.012 0.000 2.165 286 Y HA -0.540 nan 4.550 nan 0.000 0.286 286 Y C 2.005 177.912 175.900 0.012 0.000 1.155 286 Y CA 4.535 62.641 58.100 0.009 0.000 1.164 286 Y CB 0.207 38.663 38.460 -0.007 0.000 0.978 286 Y HN -0.103 8.324 8.280 0.245 0.000 0.513 287 V N -0.179 119.830 119.914 0.158 0.000 2.295 287 V HA -0.560 nan 4.120 nan 0.000 0.246 287 V C 2.236 178.341 176.094 0.018 0.000 1.049 287 V CA 4.787 67.145 62.300 0.096 0.000 1.024 287 V CB -0.903 31.021 31.823 0.169 0.000 0.648 287 V HN -0.341 7.984 8.190 0.226 0.000 0.447 288 M N -1.854 117.764 119.600 0.030 0.000 2.080 288 M HA -0.434 nan 4.480 nan 0.000 0.260 288 M C 2.467 178.747 176.300 -0.033 0.000 1.068 288 M CA 2.707 58.014 55.300 0.011 0.000 1.109 288 M CB -1.410 31.208 32.600 0.030 0.000 1.342 288 M HN -0.061 8.264 8.290 0.058 0.000 0.405 289 E N -0.578 119.577 120.200 -0.075 0.000 2.106 289 E HA -0.305 nan 4.350 nan 0.000 0.192 289 E C 3.117 179.631 176.600 -0.143 0.000 0.984 289 E CA 3.064 59.399 56.400 -0.107 0.000 0.806 289 E CB -0.225 29.396 29.700 -0.132 0.000 0.750 289 E HN 0.265 8.584 8.360 -0.069 0.000 0.458 290 K N -1.126 119.147 120.400 -0.212 0.000 2.288 290 K HA -0.129 nan 4.320 nan 0.000 0.201 290 K C 1.789 178.341 176.600 -0.081 0.000 1.048 290 K CA 1.633 57.818 56.287 -0.170 0.000 0.956 290 K CB -0.473 31.904 32.500 -0.205 0.000 0.746 290 K HN 0.062 8.157 8.250 -0.259 0.000 0.461 291 A N -4.211 118.574 122.820 -0.058 0.000 2.169 291 A HA 0.082 nan 4.320 nan 0.000 0.212 291 A C -0.055 177.513 177.584 -0.028 0.000 1.153 291 A CA 1.007 53.026 52.037 -0.030 0.000 0.756 291 A CB 0.036 19.029 19.000 -0.011 0.000 0.813 291 A HN 0.247 8.240 8.150 -0.065 0.117 0.471 292 G N -4.565 104.214 108.800 -0.035 0.000 2.159 292 G HA2 -0.274 nan 3.960 nan 0.000 0.227 292 G HA3 -0.274 nan 3.960 nan 0.000 0.227 292 G C -0.081 174.809 174.900 -0.016 0.000 0.986 292 G CA -0.397 44.688 45.100 -0.026 0.000 0.651 292 G HN -0.482 7.606 8.290 -0.049 0.172 0.523 293 G N 0.043 108.836 108.800 -0.012 0.000 2.702 293 G HA2 0.701 nan 3.960 nan 0.000 0.254 293 G HA3 0.701 nan 3.960 nan 0.000 0.254 293 G C -1.823 173.076 174.900 -0.001 0.000 1.380 293 G CA -1.134 43.967 45.100 0.002 0.000 1.042 293 G HN -0.051 8.134 8.290 -0.018 0.094 0.557 294 L N -1.551 119.678 121.223 0.010 0.000 2.327 294 L HA 0.331 nan 4.340 nan 0.000 0.258 294 L C -1.986 174.892 176.870 0.015 0.000 1.024 294 L CA -0.853 53.989 54.840 0.004 0.000 0.825 294 L CB 4.338 46.397 42.059 -0.001 0.000 1.386 294 L HN -0.011 8.231 8.230 0.021 0.000 0.417 295 A N -1.248 121.578 122.820 0.009 0.000 2.466 295 A HA 0.598 nan 4.320 nan 0.000 0.284 295 A C -2.124 175.458 177.584 -0.003 0.000 1.049 295 A CA -0.186 51.862 52.037 0.019 0.000 0.760 295 A CB 2.321 21.343 19.000 0.036 0.000 1.274 295 A HN -0.002 8.148 8.150 0.000 0.000 0.412 296 T N 4.208 118.749 114.554 -0.022 0.000 2.864 296 T HA 0.669 nan 4.350 nan 0.000 0.299 296 T C -0.758 173.894 174.700 -0.080 0.000 1.166 296 T CA -1.635 60.429 62.100 -0.060 0.000 1.007 296 T CB 3.319 72.135 68.868 -0.088 0.000 1.219 296 T HN 0.457 8.689 8.240 -0.014 0.000 0.506 297 T N 0.600 115.087 114.554 -0.113 0.000 3.060 297 T HA 0.470 nan 4.350 nan 0.000 0.249 297 T C 1.237 175.781 174.700 -0.261 0.000 1.079 297 T CA -1.167 60.855 62.100 -0.131 0.000 1.013 297 T CB 0.862 69.672 68.868 -0.096 0.000 0.975 297 T HN 0.692 8.866 8.240 -0.111 0.000 0.518 298 G N 1.913 110.484 108.800 -0.382 0.000 2.436 298 G HA2 -0.246 nan 3.960 nan 0.000 0.204 298 G HA3 -0.246 nan 3.960 nan 0.000 0.204 298 G C -0.678 173.911 174.900 -0.519 0.000 1.026 298 G CA 0.565 45.186 45.100 -0.799 0.000 0.658 298 G HN 0.089 8.148 8.290 -0.280 0.062 0.499 299 K N 1.554 121.785 120.400 -0.282 0.000 2.344 299 K HA 0.173 nan 4.320 nan 0.000 0.229 299 K C 0.321 176.856 176.600 -0.108 0.000 1.112 299 K CA 0.773 56.963 56.287 -0.161 0.000 0.850 299 K CB 1.189 33.624 32.500 -0.107 0.000 1.311 299 K HN -0.284 7.751 8.250 -0.240 0.071 0.448 300 E N -1.174 118.975 120.200 -0.086 0.000 2.254 300 E HA 0.209 nan 4.350 nan 0.000 0.258 300 E C -1.153 175.413 176.600 -0.056 0.000 1.033 300 E CA -1.866 54.500 56.400 -0.057 0.000 0.893 300 E CB 0.767 30.445 29.700 -0.037 0.000 1.204 300 E HN -0.637 7.669 8.360 -0.091 0.000 0.425 301 A N -1.268 121.532 122.820 -0.033 0.000 2.388 301 A HA 0.216 nan 4.320 nan 0.000 0.257 301 A C 1.335 178.913 177.584 -0.009 0.000 1.095 301 A CA 0.040 52.065 52.037 -0.020 0.000 0.791 301 A CB 0.703 19.698 19.000 -0.008 0.000 1.029 301 A HN 0.259 8.393 8.150 -0.026 0.000 0.489 302 V N 3.705 123.619 119.914 0.000 0.000 2.343 302 V HA -0.368 nan 4.120 nan 0.000 0.247 302 V C 1.690 177.802 176.094 0.031 0.000 1.051 302 V CA 4.097 66.404 62.300 0.011 0.000 1.036 302 V CB -0.422 31.414 31.823 0.023 0.000 0.654 302 V HN 0.064 8.254 8.190 0.001 0.000 0.451 303 L N -3.810 117.442 121.223 0.048 0.000 2.549 303 L HA -0.290 nan 4.340 nan 0.000 0.229 303 L C 0.729 177.636 176.870 0.062 0.000 1.158 303 L CA 2.173 57.060 54.840 0.078 0.000 0.842 303 L CB -0.950 41.170 42.059 0.102 0.000 0.952 303 L HN -0.077 8.158 8.230 0.040 0.019 0.452 304 D N -2.318 118.102 120.400 0.034 0.000 2.369 304 D HA 0.015 nan 4.640 nan 0.000 0.211 304 D C 0.062 176.368 176.300 0.010 0.000 1.077 304 D CA 0.791 54.804 54.000 0.022 0.000 0.842 304 D CB 0.545 41.352 40.800 0.012 0.000 0.947 304 D HN -0.652 7.681 8.370 0.024 0.051 0.509 305 I N 2.058 122.633 120.570 0.008 0.000 2.517 305 I HA -0.239 nan 4.170 nan 0.000 0.285 305 I C -0.816 175.297 176.117 -0.008 0.000 1.106 305 I CA 0.866 62.163 61.300 -0.004 0.000 1.402 305 I CB 0.298 38.292 38.000 -0.008 0.000 1.399 305 I HN -0.704 7.463 8.210 0.015 0.053 0.535 306 V N 8.760 128.664 119.914 -0.016 0.000 2.455 306 V HA 0.038 nan 4.120 nan 0.000 0.273 306 V C -1.555 174.519 176.094 -0.033 0.000 1.045 306 V CA -2.752 59.531 62.300 -0.028 0.000 0.976 306 V CB -0.462 31.345 31.823 -0.026 0.000 0.993 306 V HN 0.135 8.315 8.190 -0.016 0.000 0.475 307 P HA 0.168 nan 4.420 nan 0.000 0.277 307 P C -1.459 175.815 177.300 -0.043 0.000 1.240 307 P CA -0.565 62.508 63.100 -0.044 0.000 0.798 307 P CB 1.122 32.789 31.700 -0.053 0.000 0.979 308 T N 1.487 116.021 114.554 -0.035 0.000 3.026 308 T HA 0.124 nan 4.350 nan 0.000 0.245 308 T C -0.725 173.959 174.700 -0.027 0.000 1.004 308 T CA 1.160 63.243 62.100 -0.028 0.000 1.069 308 T CB 0.899 69.755 68.868 -0.019 0.000 1.005 308 T HN 0.550 9.161 8.240 -0.032 -0.390 0.472 309 D N -0.001 120.384 120.400 -0.026 0.000 2.527 309 D HA 0.269 nan 4.640 nan 0.000 0.233 309 D C 0.648 176.916 176.300 -0.054 0.000 1.063 309 D CA -1.822 52.164 54.000 -0.023 0.000 0.880 309 D CB 2.337 43.143 40.800 0.010 0.000 1.457 309 D HN -0.822 7.683 8.370 -0.028 -0.151 0.475 310 I N -3.743 116.763 120.570 -0.107 0.000 2.830 310 I HA -0.071 nan 4.170 nan 0.000 0.263 310 I C -0.577 175.387 176.117 -0.256 0.000 1.230 310 I CA 2.211 63.393 61.300 -0.197 0.000 1.480 310 I CB 0.168 37.992 38.000 -0.293 0.000 1.095 310 I HN 0.380 8.533 8.210 -0.094 0.000 0.455 311 H N -2.697 116.395 119.070 0.037 0.000 2.486 311 H HA 0.148 nan 4.556 nan 0.000 0.284 311 H C -0.814 174.487 175.328 -0.044 0.000 1.103 311 H CA -1.888 54.180 56.048 0.033 0.000 1.089 311 H CB -1.056 28.750 29.762 0.074 0.000 1.603 311 H HN -0.461 8.196 8.280 0.020 -0.365 0.557 312 Q N 1.249 121.060 119.800 0.019 0.000 2.330 312 Q HA -0.136 nan 4.340 nan 0.000 0.279 312 Q C -0.664 175.298 176.000 -0.063 0.000 1.024 312 Q CA 0.494 56.285 55.803 -0.019 0.000 0.900 312 Q CB 0.973 29.690 28.738 -0.035 0.000 1.221 312 Q HN -0.713 7.465 8.270 -0.013 0.085 0.396 313 R N 3.279 123.750 120.500 -0.048 0.000 2.596 313 R HA 0.712 nan 4.340 nan 0.000 0.267 313 R C -1.149 175.118 176.300 -0.055 0.000 1.026 313 R CA -0.863 55.197 56.100 -0.066 0.000 1.087 313 R CB 2.023 32.293 30.300 -0.050 0.000 1.132 313 R HN 0.242 8.496 8.270 -0.027 0.000 0.531 314 A N 0.328 123.114 122.820 -0.057 0.000 2.547 314 A HA 0.453 nan 4.320 nan 0.000 0.297 314 A C -3.255 174.318 177.584 -0.019 0.000 1.056 314 A CA -2.618 49.397 52.037 -0.036 0.000 0.688 314 A CB 1.822 20.801 19.000 -0.035 0.000 1.282 314 A HN 0.680 8.787 8.150 -0.072 0.000 0.400 315 P HA 0.275 nan 4.420 nan 0.000 0.271 315 P C -1.702 175.608 177.300 0.018 0.000 1.218 315 P CA -0.256 62.857 63.100 0.020 0.000 0.780 315 P CB 0.559 32.256 31.700 -0.005 0.000 0.901 316 I N 1.766 122.368 120.570 0.053 0.000 2.775 316 I HA 0.388 nan 4.170 nan 0.000 0.295 316 I C -2.335 173.807 176.117 0.042 0.000 1.287 316 I CA -0.936 60.398 61.300 0.057 0.000 1.029 316 I CB 4.318 42.387 38.000 0.116 0.000 1.282 316 I HN 0.516 8.778 8.210 0.087 0.000 0.426 317 I N 6.357 126.936 120.570 0.016 0.000 2.533 317 I HA 0.844 nan 4.170 nan 0.000 0.290 317 I C -2.164 173.983 176.117 0.049 0.000 1.056 317 I CA -0.931 60.364 61.300 -0.008 0.000 1.057 317 I CB 2.832 40.783 38.000 -0.082 0.000 1.240 317 I HN 0.704 8.919 8.210 0.008 0.000 0.423 318 L N 1.400 122.694 121.223 0.118 0.000 2.540 318 L HA 0.930 nan 4.340 nan 0.000 0.256 318 L C -1.634 175.319 176.870 0.137 0.000 1.001 318 L CA -1.471 53.443 54.840 0.124 0.000 0.843 318 L CB 2.909 45.062 42.059 0.156 0.000 1.436 318 L HN 0.807 9.125 8.230 0.146 0.000 0.410 319 G N -2.047 106.810 108.800 0.094 0.000 2.291 319 G HA2 -0.109 nan 3.960 nan 0.000 0.249 319 G HA3 -0.109 nan 3.960 nan 0.000 0.249 319 G C -1.787 173.150 174.900 0.061 0.000 1.340 319 G CA 0.346 45.501 45.100 0.093 0.000 1.017 319 G HN -0.029 8.302 8.290 0.069 0.000 0.470 320 S N 2.311 118.050 115.700 0.065 0.000 2.552 320 S HA 0.203 nan 4.470 nan 0.000 0.289 320 S C -0.407 174.221 174.600 0.046 0.000 1.304 320 S CA -0.736 57.492 58.200 0.046 0.000 1.063 320 S CB -0.901 62.329 63.200 0.051 0.000 0.848 320 S HN 0.145 8.507 8.310 0.087 0.000 0.499 321 P HA -0.202 nan 4.420 nan 0.000 0.215 321 P C 1.581 178.900 177.300 0.032 0.000 1.153 321 P CA 2.621 65.734 63.100 0.023 0.000 0.853 321 P CB 0.302 32.009 31.700 0.012 0.000 0.788 322 E N -1.916 118.310 120.200 0.044 0.000 2.110 322 E HA -0.374 nan 4.350 nan 0.000 0.193 322 E C 2.338 178.985 176.600 0.080 0.000 0.988 322 E CA 3.685 60.119 56.400 0.056 0.000 0.804 322 E CB -0.583 29.153 29.700 0.060 0.000 0.745 322 E HN -0.006 8.378 8.360 0.041 0.000 0.458 323 D N -0.560 119.905 120.400 0.109 0.000 2.149 323 D HA -0.122 nan 4.640 nan 0.000 0.201 323 D C 2.435 178.769 176.300 0.057 0.000 0.972 323 D CA 3.296 57.389 54.000 0.154 0.000 0.835 323 D CB -0.191 40.758 40.800 0.248 0.000 0.966 323 D HN -0.668 7.765 8.370 0.105 0.000 0.476 324 V N 0.426 120.354 119.914 0.023 0.000 2.427 324 V HA -0.342 nan 4.120 nan 0.000 0.248 324 V C 2.164 178.238 176.094 -0.033 0.000 1.051 324 V CA 4.587 66.865 62.300 -0.037 0.000 1.048 324 V CB -0.780 31.034 31.823 -0.015 0.000 0.666 324 V HN 0.040 8.258 8.190 0.047 0.000 0.456 325 T N 2.138 116.694 114.554 0.003 0.000 2.746 325 T HA -0.386 nan 4.350 nan 0.000 0.267 325 T C 1.310 176.023 174.700 0.022 0.000 1.039 325 T CA 5.233 67.340 62.100 0.011 0.000 1.142 325 T CB -0.646 68.234 68.868 0.020 0.000 0.866 325 T HN 0.219 8.469 8.240 0.016 0.000 0.444 326 E N 1.824 122.050 120.200 0.042 0.000 2.085 326 E HA -0.361 nan 4.350 nan 0.000 0.194 326 E C 1.914 178.554 176.600 0.067 0.000 0.994 326 E CA 3.171 59.615 56.400 0.075 0.000 0.801 326 E CB -0.030 29.750 29.700 0.133 0.000 0.743 326 E HN -0.345 8.045 8.360 0.050 0.000 0.453 327 L N -0.363 120.838 121.223 -0.037 0.000 2.109 327 L HA -0.229 nan 4.340 nan 0.000 0.207 327 L C 1.589 178.480 176.870 0.035 0.000 1.086 327 L CA 2.930 57.682 54.840 -0.147 0.000 0.760 327 L CB -0.108 41.606 42.059 -0.576 0.000 0.910 327 L HN -0.646 7.539 8.230 -0.074 0.000 0.437 328 L N -1.460 119.785 121.223 0.038 0.000 2.083 328 L HA -0.549 nan 4.340 nan 0.000 0.209 328 L C 2.194 179.127 176.870 0.106 0.000 1.083 328 L CA 3.443 58.333 54.840 0.083 0.000 0.752 328 L CB -0.677 41.392 42.059 0.016 0.000 0.899 328 L HN 0.228 8.372 8.230 -0.011 0.080 0.433 329 E N -0.381 119.863 120.200 0.072 0.000 2.110 329 E HA -0.376 nan 4.350 nan 0.000 0.193 329 E C 2.660 179.313 176.600 0.087 0.000 0.988 329 E CA 3.309 59.750 56.400 0.068 0.000 0.804 329 E CB -0.245 29.485 29.700 0.050 0.000 0.745 329 E HN -0.031 8.362 8.360 0.054 0.000 0.458 330 I N 0.018 120.642 120.570 0.089 0.000 2.315 330 I HA -0.460 nan 4.170 nan 0.000 0.248 330 I C 2.050 178.233 176.117 0.110 0.000 1.117 330 I CA 3.969 65.325 61.300 0.093 0.000 1.404 330 I CB -0.151 37.874 38.000 0.041 0.000 1.071 330 I HN -0.568 7.604 8.210 0.081 0.087 0.419 331 Y N -0.770 119.546 120.300 0.027 0.000 2.274 331 Y HA -0.475 nan 4.550 nan 0.000 0.290 331 Y C 2.801 178.736 175.900 0.057 0.000 1.145 331 Y CA 4.222 62.328 58.100 0.009 0.000 1.203 331 Y CB -0.527 37.908 38.460 -0.041 0.000 0.984 331 Y HN -0.218 8.120 8.280 0.214 0.070 0.533 332 Q N -0.346 119.572 119.800 0.197 0.000 2.083 332 Q HA -0.254 nan 4.340 nan 0.000 0.198 332 Q C 2.129 178.188 176.000 0.099 0.000 0.969 332 Q CA 2.361 58.237 55.803 0.122 0.000 0.838 332 Q CB -0.350 28.436 28.738 0.080 0.000 0.900 332 Q HN 0.084 8.384 8.270 0.190 0.084 0.436 333 K N -1.330 119.125 120.400 0.092 0.000 2.520 333 K HA -0.257 nan 4.320 nan 0.000 0.197 333 K C 0.860 177.442 176.600 -0.030 0.000 1.043 333 K CA 2.094 58.391 56.287 0.015 0.000 0.944 333 K CB -0.086 32.408 32.500 -0.010 0.000 0.770 333 K HN -0.172 8.142 8.250 0.107 0.000 0.480 334 H N -3.656 115.414 119.070 0.000 0.000 2.923 334 H HA 0.111 nan 4.556 nan 0.000 0.268 334 H C -1.286 174.053 175.328 0.018 0.000 1.148 334 H CA -0.518 55.525 56.048 -0.007 0.000 1.146 334 H CB 1.246 30.982 29.762 -0.043 0.000 1.607 334 H HN -0.553 7.679 8.280 0.229 0.185 0.566 335 A N 0.000 122.899 122.820 0.131 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.093 52.037 0.093 0.000 0.836 335 A CB 0.000 19.052 19.000 0.087 0.000 0.831 335 A HN 0.000 8.216 8.150 0.109 0.000 0.486