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 1fpl_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX 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 0.000 175.532 175.510 0.037 0.000 1.280 9 N CA 0.000 53.069 53.050 0.031 0.000 0.885 9 N CB 0.000 38.505 38.487 0.030 0.000 1.341 10 I N 3.087 123.685 120.570 0.047 0.000 2.752 10 I HA 0.611 4.781 4.170 -0.000 0.000 0.295 10 I C -1.428 174.738 176.117 0.082 0.000 1.219 10 I CA -0.815 60.520 61.300 0.058 0.000 1.030 10 I CB 1.905 39.934 38.000 0.050 0.000 1.259 10 I HN 0.265 nan 8.210 nan 0.000 0.423 11 V N 5.263 125.243 119.914 0.109 0.000 2.398 11 V HA 0.490 4.609 4.120 -0.000 0.000 0.286 11 V C 0.338 176.549 176.094 0.195 0.000 1.026 11 V CA -0.386 62.011 62.300 0.161 0.000 0.868 11 V CB 1.509 33.457 31.823 0.209 0.000 0.982 11 V HN 0.834 nan 8.190 nan 0.000 0.443 12 T N 1.747 116.407 114.554 0.177 0.000 2.944 12 T HA 0.493 4.843 4.350 -0.000 0.000 0.284 12 T C 0.834 175.608 174.700 0.123 0.000 1.010 12 T CA -0.596 61.596 62.100 0.154 0.000 1.025 12 T CB 1.689 70.612 68.868 0.093 0.000 1.079 12 T HN 0.308 nan 8.240 nan 0.000 0.516 13 L N 1.490 122.689 121.223 -0.039 0.000 2.083 13 L HA -0.006 4.333 4.340 -0.000 0.000 0.209 13 L C 2.602 179.410 176.870 -0.103 0.000 1.083 13 L CA 2.132 56.743 54.840 -0.382 0.000 0.752 13 L CB -1.307 40.402 42.059 -0.584 0.000 0.899 13 L HN 0.971 nan 8.230 nan 0.000 0.433 14 T N -0.645 113.894 114.554 -0.024 0.000 2.746 14 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 14 T C 1.978 176.697 174.700 0.032 0.000 1.039 14 T CA 1.639 63.739 62.100 -0.001 0.000 1.142 14 T CB -0.272 68.600 68.868 0.007 0.000 0.866 14 T HN 0.369 nan 8.240 nan 0.000 0.444 15 R N -0.062 120.480 120.500 0.069 0.000 2.062 15 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 15 R C 2.270 178.632 176.300 0.104 0.000 1.136 15 R CA 1.355 57.502 56.100 0.079 0.000 0.948 15 R CB -0.568 29.791 30.300 0.099 0.000 0.845 15 R HN 0.389 nan 8.270 nan 0.000 0.430 16 F N 1.179 121.141 119.950 0.020 0.000 2.065 16 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 16 F C 2.038 177.842 175.800 0.006 0.000 1.112 16 F CA 1.988 60.017 58.000 0.050 0.000 1.212 16 F CB -0.497 38.584 39.000 0.136 0.000 0.975 16 F HN -0.155 nan 8.300 nan 0.000 0.476 17 V N 0.358 120.349 119.914 0.129 0.000 2.287 17 V HA -0.368 3.751 4.120 -0.000 0.000 0.248 17 V C 2.344 178.384 176.094 -0.090 0.000 1.053 17 V CA 2.249 64.547 62.300 -0.003 0.000 1.027 17 V CB -0.732 31.093 31.823 0.003 0.000 0.646 17 V HN 0.505 nan 8.190 nan 0.000 0.447 18 M N 0.167 119.733 119.600 -0.056 0.000 2.086 18 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 18 M C 2.006 178.258 176.300 -0.080 0.000 1.067 18 M CA 1.860 57.128 55.300 -0.054 0.000 1.116 18 M CB -0.585 31.999 32.600 -0.027 0.000 1.348 18 M HN 0.359 nan 8.290 nan 0.000 0.407 19 E N -0.893 119.243 120.200 -0.106 0.000 2.106 19 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 19 E C 2.085 178.584 176.600 -0.169 0.000 0.984 19 E CA 1.050 57.378 56.400 -0.120 0.000 0.806 19 E CB -0.083 29.550 29.700 -0.112 0.000 0.750 19 E HN 0.530 nan 8.360 nan 0.000 0.458 20 Q N -0.517 119.117 119.800 -0.276 0.000 2.167 20 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 20 Q C 2.256 178.174 176.000 -0.136 0.000 0.970 20 Q CA 1.347 56.991 55.803 -0.266 0.000 0.855 20 Q CB -0.306 28.182 28.738 -0.416 0.000 0.911 20 Q HN 0.360 nan 8.270 nan 0.000 0.438 21 G N 0.293 109.029 108.800 -0.107 0.000 2.421 21 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.217 21 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.217 21 G C 1.655 176.530 174.900 -0.041 0.000 1.143 21 G CA 0.259 45.325 45.100 -0.056 0.000 0.784 21 G HN 0.230 nan 8.290 nan 0.000 0.541 22 R N 0.305 120.774 120.500 -0.052 0.000 2.066 22 R HA 0.080 4.420 4.340 -0.000 0.000 0.232 22 R C 2.599 178.879 176.300 -0.033 0.000 1.131 22 R CA 1.280 57.358 56.100 -0.037 0.000 0.955 22 R CB -0.149 30.129 30.300 -0.038 0.000 0.851 22 R HN 0.229 nan 8.270 nan 0.000 0.432 23 K N -0.234 120.137 120.400 -0.047 0.000 2.152 23 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 23 K C 1.657 178.243 176.600 -0.023 0.000 1.048 23 K CA 1.379 57.644 56.287 -0.037 0.000 0.933 23 K CB -0.004 32.465 32.500 -0.051 0.000 0.721 23 K HN 0.149 nan 8.250 nan 0.000 0.447 24 A N 1.041 123.848 122.820 -0.023 0.000 2.278 24 A HA 0.024 4.344 4.320 -0.000 0.000 0.212 24 A C -0.075 177.511 177.584 0.004 0.000 1.213 24 A CA -0.144 51.890 52.037 -0.005 0.000 0.840 24 A CB -0.290 18.710 19.000 -0.001 0.000 0.866 24 A HN 0.291 nan 8.150 nan 0.000 0.489 25 R N -0.942 119.557 120.500 -0.002 0.000 3.322 25 R HA -0.178 4.161 4.340 -0.000 0.000 0.253 25 R C 0.627 176.934 176.300 0.012 0.000 0.987 25 R CA 0.334 56.436 56.100 0.003 0.000 0.666 25 R CB -2.426 27.877 30.300 0.005 0.000 1.072 25 R HN 0.594 nan 8.270 nan 0.000 0.447 26 G N -0.089 108.719 108.800 0.014 0.000 2.562 26 G HA2 0.248 4.208 3.960 -0.000 0.000 0.275 26 G HA3 0.248 4.208 3.960 -0.000 0.000 0.275 26 G C 1.247 176.163 174.900 0.027 0.000 1.196 26 G CA 0.034 45.152 45.100 0.031 0.000 0.908 26 G HN 0.268 nan 8.290 nan 0.000 0.524 27 T N -3.026 111.551 114.554 0.039 0.000 2.995 27 T HA 0.252 4.601 4.350 -0.000 0.000 0.269 27 T C 1.790 176.507 174.700 0.029 0.000 1.091 27 T CA 1.231 63.350 62.100 0.030 0.000 1.128 27 T CB -0.014 68.874 68.868 0.034 0.000 0.891 27 T HN 2.099 nan 8.240 nan 0.000 0.492 28 G N 0.851 109.674 108.800 0.037 0.000 2.179 28 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 28 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 28 G C 0.512 175.438 174.900 0.043 0.000 0.990 28 G CA 0.513 45.628 45.100 0.025 0.000 0.646 28 G HN 0.582 nan 8.290 nan 0.000 0.517 29 E N -0.433 119.819 120.200 0.086 0.000 2.072 29 E HA 0.117 4.467 4.350 -0.000 0.000 0.190 29 E C 2.366 179.044 176.600 0.130 0.000 0.982 29 E CA 1.112 57.593 56.400 0.134 0.000 0.803 29 E CB -0.138 29.676 29.700 0.190 0.000 0.755 29 E HN 0.570 nan 8.360 nan 0.000 0.453 30 M N -0.020 119.644 119.600 0.105 0.000 2.349 30 M HA -0.087 4.393 4.480 -0.000 0.000 0.266 30 M C 1.691 177.926 176.300 -0.109 0.000 1.076 30 M CA 1.134 56.366 55.300 -0.114 0.000 1.126 30 M CB 0.169 32.646 32.600 -0.206 0.000 1.392 30 M HN 0.101 nan 8.290 nan 0.000 0.440 31 T N -0.012 114.514 114.554 -0.046 0.000 2.857 31 T HA -0.163 4.186 4.350 -0.000 0.000 0.266 31 T C 1.558 176.228 174.700 -0.050 0.000 1.048 31 T CA 1.222 63.291 62.100 -0.052 0.000 1.139 31 T CB -0.113 68.735 68.868 -0.033 0.000 0.874 31 T HN 0.352 nan 8.240 nan 0.000 0.455 32 Q N 0.658 120.444 119.800 -0.023 0.000 2.084 32 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 32 Q C 2.074 178.052 176.000 -0.037 0.000 0.978 32 Q CA 1.116 56.913 55.803 -0.011 0.000 0.844 32 Q CB -0.653 28.103 28.738 0.030 0.000 0.898 32 Q HN 0.395 nan 8.270 nan 0.000 0.426 33 L N -0.453 120.734 121.223 -0.060 0.000 1.994 33 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 33 L C 1.913 178.679 176.870 -0.172 0.000 1.071 33 L CA 1.726 56.497 54.840 -0.114 0.000 0.745 33 L CB -0.598 41.360 42.059 -0.168 0.000 0.892 33 L HN 0.333 nan 8.230 nan 0.000 0.431 34 L N -0.708 120.408 121.223 -0.178 0.000 2.191 34 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 34 L C 2.106 178.864 176.870 -0.187 0.000 1.103 34 L CA 1.469 56.186 54.840 -0.205 0.000 0.769 34 L CB -0.660 41.306 42.059 -0.155 0.000 0.908 34 L HN 0.449 nan 8.230 nan 0.000 0.438 35 N N -1.000 117.623 118.700 -0.129 0.000 2.300 35 N HA -0.108 4.632 4.740 -0.000 0.000 0.179 35 N C 1.899 177.350 175.510 -0.097 0.000 1.016 35 N CA 0.926 53.916 53.050 -0.098 0.000 0.876 35 N CB 0.153 38.604 38.487 -0.060 0.000 0.979 35 N HN 0.158 nan 8.380 nan 0.000 0.432 36 S N 0.874 116.510 115.700 -0.107 0.000 2.387 36 S HA 0.006 4.476 4.470 -0.000 0.000 0.226 36 S C 1.913 176.417 174.600 -0.160 0.000 1.026 36 S CA 0.564 58.700 58.200 -0.106 0.000 0.972 36 S CB -0.108 63.036 63.200 -0.093 0.000 0.814 36 S HN 0.236 nan 8.310 nan 0.000 0.477 37 L N 0.875 121.955 121.223 -0.239 0.000 2.017 37 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 37 L C 2.822 179.539 176.870 -0.255 0.000 1.073 37 L CA 1.268 55.903 54.840 -0.342 0.000 0.745 37 L CB -0.530 41.186 42.059 -0.572 0.000 0.894 37 L HN 0.509 nan 8.230 nan 0.000 0.432 38 C N -0.519 118.651 119.300 -0.217 0.000 2.401 38 C HA -0.215 4.245 4.460 -0.000 0.000 0.276 38 C C 2.850 177.869 174.990 0.048 0.000 1.233 38 C CA 1.849 60.805 59.018 -0.103 0.000 1.753 38 C CB -0.807 26.878 27.740 -0.091 0.000 2.029 38 C HN 0.539 nan 8.230 nan 0.000 0.478 39 T N 0.771 115.316 114.554 -0.015 0.000 2.777 39 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 39 T C 2.199 176.892 174.700 -0.012 0.000 1.040 39 T CA 1.710 63.809 62.100 -0.002 0.000 1.141 39 T CB -0.548 68.304 68.868 -0.027 0.000 0.868 39 T HN 0.740 nan 8.240 nan 0.000 0.444 40 A N 0.887 123.674 122.820 -0.055 0.000 1.902 40 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 40 A C 2.554 180.133 177.584 -0.010 0.000 1.181 40 A CA 1.287 53.285 52.037 -0.065 0.000 0.623 40 A CB -1.003 17.915 19.000 -0.136 0.000 0.818 40 A HN 0.352 nan 8.150 nan 0.000 0.443 41 V N 0.068 120.005 119.914 0.038 0.000 2.407 41 V HA -0.251 3.868 4.120 -0.000 0.000 0.248 41 V C 2.455 178.662 176.094 0.188 0.000 1.055 41 V CA 2.293 64.697 62.300 0.172 0.000 1.049 41 V CB -0.576 31.372 31.823 0.208 0.000 0.662 41 V HN 0.539 nan 8.190 nan 0.000 0.455 42 K N -0.025 120.470 120.400 0.159 0.000 2.097 42 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 42 K C 2.275 178.861 176.600 -0.023 0.000 1.050 42 K CA 1.375 57.694 56.287 0.052 0.000 0.938 42 K CB -0.327 32.179 32.500 0.009 0.000 0.718 42 K HN 0.479 nan 8.250 nan 0.000 0.442 43 A N 1.337 124.143 122.820 -0.023 0.000 1.898 43 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 43 A C 2.071 179.604 177.584 -0.085 0.000 1.181 43 A CA 1.147 53.154 52.037 -0.050 0.000 0.620 43 A CB -0.460 18.515 19.000 -0.042 0.000 0.819 43 A HN 0.152 nan 8.150 nan 0.000 0.442 44 I N -0.979 119.531 120.570 -0.099 0.000 2.252 44 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 44 I C 2.786 178.666 176.117 -0.395 0.000 1.102 44 I CA 1.329 62.514 61.300 -0.192 0.000 1.385 44 I CB -0.304 37.619 38.000 -0.129 0.000 1.064 44 I HN 0.370 nan 8.210 nan 0.000 0.414 45 S N 0.249 115.690 115.700 -0.432 0.000 2.374 45 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 45 S C 2.101 176.550 174.600 -0.252 0.000 1.037 45 S CA 2.414 60.331 58.200 -0.470 0.000 1.024 45 S CB -0.341 62.776 63.200 -0.139 0.000 0.861 45 S HN 0.434 nan 8.310 nan 0.000 0.456 46 T N 1.646 116.105 114.554 -0.158 0.000 2.788 46 T HA 0.032 4.382 4.350 -0.000 0.000 0.268 46 T C 2.005 176.649 174.700 -0.094 0.000 1.044 46 T CA 1.280 63.319 62.100 -0.102 0.000 1.139 46 T CB -0.562 68.261 68.868 -0.075 0.000 0.867 46 T HN 0.521 nan 8.240 nan 0.000 0.454 47 A N 0.664 123.418 122.820 -0.111 0.000 1.969 47 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 47 A C 2.512 180.046 177.584 -0.082 0.000 1.169 47 A CA 0.959 52.948 52.037 -0.080 0.000 0.635 47 A CB -0.748 18.207 19.000 -0.075 0.000 0.810 47 A HN 0.363 nan 8.150 nan 0.000 0.445 48 V N 0.641 120.468 119.914 -0.144 0.000 2.453 48 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 48 V C 2.229 178.287 176.094 -0.061 0.000 1.048 48 V CA 1.701 63.931 62.300 -0.117 0.000 1.049 48 V CB -0.708 30.979 31.823 -0.226 0.000 0.672 48 V HN 0.527 nan 8.190 nan 0.000 0.457 49 R N 0.271 120.731 120.500 -0.067 0.000 2.313 49 R HA 0.060 4.399 4.340 -0.000 0.000 0.199 49 R C 0.356 176.642 176.300 -0.022 0.000 0.958 49 R CA -0.021 56.059 56.100 -0.033 0.000 1.047 49 R CB -0.116 30.165 30.300 -0.033 0.000 0.955 49 R HN 0.349 nan 8.270 nan 0.000 0.481 50 K N -0.826 119.562 120.400 -0.019 0.000 3.230 50 K HA -0.143 4.177 4.320 -0.000 0.000 0.285 50 K C -0.203 176.400 176.600 0.005 0.000 1.196 50 K CA 0.952 57.239 56.287 -0.001 0.000 0.838 50 K CB -2.374 30.128 32.500 0.004 0.000 1.262 50 K HN 0.413 nan 8.250 nan 0.000 0.492 51 A N 0.279 123.097 122.820 -0.004 0.000 2.520 51 A HA 0.466 4.786 4.320 -0.000 0.000 0.245 51 A C 1.566 179.168 177.584 0.030 0.000 1.072 51 A CA 1.230 53.270 52.037 0.005 0.000 0.761 51 A CB 0.064 19.058 19.000 -0.008 0.000 1.004 51 A HN 1.210 nan 8.150 nan 0.000 0.499 52 G N 1.729 110.564 108.800 0.057 0.000 2.157 52 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 52 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 52 G C 0.775 175.758 174.900 0.139 0.000 0.979 52 G CA 0.558 45.728 45.100 0.117 0.000 0.650 52 G HN 1.280 nan 8.290 nan 0.000 0.529 53 I N 1.355 121.987 120.570 0.103 0.000 2.361 53 I HA 0.165 4.335 4.170 -0.000 0.000 0.251 53 I C 2.786 179.033 176.117 0.217 0.000 1.133 53 I CA 2.408 63.800 61.300 0.154 0.000 1.413 53 I CB -0.451 37.601 38.000 0.088 0.000 1.073 53 I HN 0.535 nan 8.210 nan 0.000 0.424 54 A N -0.521 122.359 122.820 0.100 0.000 1.917 54 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 54 A C 2.180 179.799 177.584 0.059 0.000 1.182 54 A CA 2.254 54.320 52.037 0.048 0.000 0.633 54 A CB -1.300 17.661 19.000 -0.065 0.000 0.819 54 A HN 0.633 nan 8.150 nan 0.000 0.448 55 H N -1.190 117.931 119.070 0.086 0.000 2.421 55 H HA 0.004 4.559 4.556 -0.000 0.000 0.298 55 H C 1.894 177.252 175.328 0.051 0.000 1.087 55 H CA 1.476 57.557 56.048 0.056 0.000 1.330 55 H CB -0.078 29.702 29.762 0.030 0.000 1.388 55 H HN 0.427 nan 8.280 nan 0.000 0.526 56 L N -0.317 121.021 121.223 0.192 0.000 2.201 56 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 56 L C 0.577 177.372 176.870 -0.124 0.000 1.105 56 L CA 1.013 55.881 54.840 0.047 0.000 0.775 56 L CB 0.080 42.183 42.059 0.072 0.000 0.913 56 L HN 0.324 nan 8.230 nan 0.000 0.440 57 Y N -0.261 120.048 120.300 0.014 0.000 2.683 57 Y HA 0.334 4.884 4.550 -0.000 0.000 0.297 57 Y C 1.394 177.287 175.900 -0.011 0.000 1.147 57 Y CA 0.042 58.141 58.100 -0.002 0.000 1.274 57 Y CB 0.108 38.562 38.460 -0.010 0.000 1.143 57 Y HN 0.177 nan 8.280 nan 0.000 0.527 58 G N 0.908 109.741 108.800 0.056 0.000 2.246 58 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.273 58 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.273 58 G C 1.132 176.038 174.900 0.010 0.000 1.055 58 G CA 0.637 45.757 45.100 0.032 0.000 0.851 58 G HN 0.619 nan 8.290 nan 0.000 0.500 59 I N -0.931 119.615 120.570 -0.041 0.000 2.394 59 I HA 0.151 4.320 4.170 -0.000 0.000 0.251 59 I C 2.270 178.331 176.117 -0.092 0.000 1.136 59 I CA 2.163 63.397 61.300 -0.109 0.000 1.425 59 I CB 0.061 37.916 38.000 -0.242 0.000 1.079 59 I HN 0.450 nan 8.210 nan 0.000 0.425 60 A N -0.195 122.596 122.820 -0.048 0.000 2.508 60 A HA 0.596 4.916 4.320 -0.000 0.000 0.250 60 A C 0.698 178.317 177.584 0.059 0.000 1.208 60 A CA 0.381 52.439 52.037 0.035 0.000 0.960 60 A CB 0.125 19.212 19.000 0.146 0.000 1.099 60 A HN 0.544 nan 8.150 nan 0.000 0.542 73 L N 3.410 124.644 121.223 0.019 0.000 2.081 73 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 73 L C 1.299 178.185 176.870 0.026 0.000 1.080 73 L CA 3.018 57.869 54.840 0.018 0.000 0.754 73 L CB -0.599 41.473 42.059 0.021 0.000 0.893 73 L HN 0.382 nan 8.230 nan 0.000 0.433 74 D N -2.282 118.139 120.400 0.034 0.000 2.183 74 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 74 D C 1.974 178.299 176.300 0.041 0.000 0.969 74 D CA 1.084 55.111 54.000 0.045 0.000 0.842 74 D CB -0.505 40.319 40.800 0.041 0.000 0.957 74 D HN 0.207 nan 8.370 nan 0.000 0.484 75 V N 0.551 120.482 119.914 0.028 0.000 2.358 75 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 75 V C 2.292 178.400 176.094 0.023 0.000 1.047 75 V CA 1.163 63.477 62.300 0.024 0.000 1.035 75 V CB -0.502 31.330 31.823 0.014 0.000 0.658 75 V HN 0.205 nan 8.190 nan 0.000 0.452 76 L N 0.215 121.447 121.223 0.016 0.000 2.046 76 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 76 L C 2.465 179.341 176.870 0.011 0.000 1.077 76 L CA 2.160 57.004 54.840 0.007 0.000 0.747 76 L CB -0.782 41.276 42.059 -0.002 0.000 0.896 76 L HN 0.263 nan 8.230 nan 0.000 0.432 77 S N -0.060 115.654 115.700 0.024 0.000 2.368 77 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 77 S C 1.812 176.449 174.600 0.062 0.000 1.030 77 S CA 1.439 59.662 58.200 0.039 0.000 0.999 77 S CB -0.621 62.620 63.200 0.069 0.000 0.844 77 S HN 0.610 nan 8.310 nan 0.000 0.459 78 N N 1.633 120.385 118.700 0.086 0.000 2.058 78 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 78 N C 1.210 176.774 175.510 0.089 0.000 1.037 78 N CA 1.594 54.727 53.050 0.137 0.000 0.848 78 N CB -0.346 38.205 38.487 0.107 0.000 1.021 78 N HN 0.192 nan 8.380 nan 0.000 0.422 79 D N 0.134 120.561 120.400 0.045 0.000 2.123 79 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 79 D C 2.077 178.372 176.300 -0.008 0.000 0.992 79 D CA 0.663 54.675 54.000 0.019 0.000 0.833 79 D CB -0.331 40.474 40.800 0.008 0.000 0.954 79 D HN 0.317 nan 8.370 nan 0.000 0.455 80 L N 0.415 121.627 121.223 -0.019 0.000 1.970 80 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 80 L C 2.646 179.463 176.870 -0.089 0.000 1.071 80 L CA 0.862 55.674 54.840 -0.046 0.000 0.751 80 L CB -0.502 41.531 42.059 -0.043 0.000 0.889 80 L HN -0.053 nan 8.230 nan 0.000 0.432 81 V N 0.129 119.966 119.914 -0.128 0.000 2.255 81 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 81 V C 2.321 178.251 176.094 -0.272 0.000 1.051 81 V CA 2.006 64.129 62.300 -0.295 0.000 1.018 81 V CB -0.431 31.048 31.823 -0.574 0.000 0.641 81 V HN 0.326 nan 8.190 nan 0.000 0.445 82 I N 0.266 120.764 120.570 -0.121 0.000 2.208 82 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 82 I C 2.442 178.528 176.117 -0.053 0.000 1.097 82 I CA 1.746 63.034 61.300 -0.020 0.000 1.363 82 I CB -0.514 37.537 38.000 0.085 0.000 1.051 82 I HN 0.430 nan 8.210 nan 0.000 0.413 83 N N 0.312 118.979 118.700 -0.055 0.000 2.207 83 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 83 N C 1.933 177.399 175.510 -0.073 0.000 1.020 83 N CA 1.118 54.134 53.050 -0.057 0.000 0.858 83 N CB 0.112 38.574 38.487 -0.041 0.000 0.991 83 N HN 0.153 nan 8.380 nan 0.000 0.427 84 V N 2.146 122.008 119.914 -0.087 0.000 2.515 84 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 84 V C 2.401 178.433 176.094 -0.103 0.000 1.058 84 V CA 1.069 63.316 62.300 -0.088 0.000 1.064 84 V CB -0.377 31.385 31.823 -0.101 0.000 0.675 84 V HN 0.250 nan 8.190 nan 0.000 0.461 85 L N -0.639 120.504 121.223 -0.135 0.000 2.044 85 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 85 L C 2.616 179.427 176.870 -0.099 0.000 1.075 85 L CA 1.586 56.349 54.840 -0.128 0.000 0.747 85 L CB -0.585 41.378 42.059 -0.160 0.000 0.903 85 L HN 0.256 nan 8.230 nan 0.000 0.435 86 K N -0.104 120.231 120.400 -0.108 0.000 2.063 86 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 86 K C 1.948 178.388 176.600 -0.267 0.000 1.048 86 K CA 1.552 57.742 56.287 -0.161 0.000 0.928 86 K CB -0.146 32.269 32.500 -0.142 0.000 0.713 86 K HN 0.132 nan 8.250 nan 0.000 0.442 87 S N 0.800 116.395 115.700 -0.175 0.000 2.653 87 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 87 S C 1.660 176.305 174.600 0.074 0.000 0.970 87 S CA 0.948 59.081 58.200 -0.112 0.000 0.947 87 S CB -0.131 63.070 63.200 0.002 0.000 0.771 87 S HN 0.381 nan 8.310 nan 0.000 0.538 88 S N 0.441 116.154 115.700 0.021 0.000 2.478 88 S HA 0.126 4.596 4.470 -0.000 0.000 0.222 88 S C 0.679 175.462 174.600 0.305 0.000 1.008 88 S CA -0.191 58.091 58.200 0.138 0.000 0.928 88 S CB -0.704 62.517 63.200 0.035 0.000 0.781 88 S HN 0.362 nan 8.310 nan 0.000 0.518 89 F N 0.195 120.150 119.950 0.008 0.000 3.057 89 F HA -0.246 4.281 4.527 -0.000 0.000 0.287 89 F C 1.175 176.997 175.800 0.038 0.000 0.834 89 F CA 0.377 58.388 58.000 0.018 0.000 1.147 89 F CB -1.671 37.336 39.000 0.011 0.000 1.245 89 F HN 0.442 nan 8.300 nan 0.000 0.509 90 A N -1.115 121.797 122.820 0.153 0.000 2.508 90 A HA 0.515 4.835 4.320 -0.000 0.000 0.250 90 A C 0.858 178.558 177.584 0.192 0.000 1.208 90 A CA 0.729 52.877 52.037 0.185 0.000 0.960 90 A CB 0.229 19.340 19.000 0.184 0.000 1.099 90 A HN 0.398 nan 8.150 nan 0.000 0.542 91 T N -3.911 110.707 114.554 0.106 0.000 2.907 91 T HA 0.451 4.801 4.350 -0.000 0.000 0.292 91 T C 0.586 175.321 174.700 0.058 0.000 1.043 91 T CA -0.021 62.144 62.100 0.109 0.000 1.003 91 T CB 1.343 70.264 68.868 0.088 0.000 1.084 91 T HN 0.642 nan 8.240 nan 0.000 0.483 92 C N 0.411 119.749 119.300 0.063 0.000 3.123 92 C HA 0.685 5.145 4.460 -0.000 0.000 0.399 92 C C 0.067 175.081 174.990 0.039 0.000 1.320 92 C CA -0.413 58.626 59.018 0.035 0.000 1.949 92 C CB -0.714 27.039 27.740 0.021 0.000 2.692 92 C HN 0.674 nan 8.230 nan 0.000 0.623 93 V N 1.891 121.845 119.914 0.067 0.000 2.733 93 V HA 0.549 4.668 4.120 -0.000 0.000 0.306 93 V C -1.069 175.092 176.094 0.111 0.000 1.084 93 V CA -0.199 62.143 62.300 0.069 0.000 0.905 93 V CB 1.965 33.820 31.823 0.053 0.000 1.010 93 V HN 0.378 nan 8.190 nan 0.000 0.424 94 L N 4.684 125.973 121.223 0.111 0.000 2.385 94 L HA 0.755 5.095 4.340 -0.000 0.000 0.273 94 L C -0.909 176.006 176.870 0.075 0.000 0.990 94 L CA -0.859 54.086 54.840 0.175 0.000 0.821 94 L CB 2.241 44.448 42.059 0.247 0.000 1.279 94 L HN 0.344 nan 8.230 nan 0.000 0.412 95 V N 1.743 121.661 119.914 0.005 0.000 2.409 95 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 95 V C -0.150 175.627 176.094 -0.530 0.000 1.020 95 V CA -0.258 61.961 62.300 -0.135 0.000 0.848 95 V CB 2.023 33.840 31.823 -0.010 0.000 0.990 95 V HN 0.816 nan 8.190 nan 0.000 0.430 96 T N 2.767 116.973 114.554 -0.579 0.000 2.887 96 T HA 0.283 4.633 4.350 -0.000 0.000 0.288 96 T C 0.936 175.248 174.700 -0.646 0.000 1.021 96 T CA -0.446 61.090 62.100 -0.939 0.000 1.000 96 T CB 2.410 70.872 68.868 -0.676 0.000 1.034 96 T HN 0.814 nan 8.240 nan 0.000 0.467 97 E N 0.927 120.589 120.200 -0.895 0.000 2.153 97 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 97 E C 1.203 177.639 176.600 -0.273 0.000 0.988 97 E CA 1.091 57.141 56.400 -0.584 0.000 0.811 97 E CB 0.215 29.669 29.700 -0.410 0.000 0.746 97 E HN 0.484 nan 8.360 nan 0.000 0.466 98 E N 0.841 120.908 120.200 -0.221 0.000 2.482 98 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 98 E C -0.297 176.243 176.600 -0.100 0.000 1.047 98 E CA 0.484 56.811 56.400 -0.122 0.000 0.869 98 E CB 0.099 29.763 29.700 -0.061 0.000 0.836 98 E HN 0.300 nan 8.360 nan 0.000 0.520 99 D N 0.986 121.327 120.400 -0.099 0.000 2.344 99 D HA 0.061 4.701 4.640 -0.000 0.000 0.239 99 D C 0.946 177.279 176.300 0.055 0.000 1.064 99 D CA -0.242 53.742 54.000 -0.026 0.000 0.829 99 D CB 2.278 43.069 40.800 -0.016 0.000 1.129 99 D HN -0.113 nan 8.370 nan 0.000 0.506 100 K N 2.563 122.984 120.400 0.035 0.000 2.020 100 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 100 K C 0.110 176.839 176.600 0.214 0.000 1.050 100 K CA 1.287 57.630 56.287 0.093 0.000 0.929 100 K CB 0.196 32.719 32.500 0.038 0.000 0.714 100 K HN 0.316 nan 8.250 nan 0.000 0.443 101 N N -0.934 117.833 118.700 0.112 0.000 2.459 101 N HA 0.348 5.088 4.740 -0.000 0.000 0.288 101 N C -1.357 174.179 175.510 0.043 0.000 1.186 101 N CA -0.466 52.627 53.050 0.071 0.000 0.917 101 N CB 1.682 40.192 38.487 0.038 0.000 1.219 101 N HN 0.267 nan 8.380 nan 0.000 0.525 102 A N 0.579 123.405 122.820 0.010 0.000 2.371 102 A HA 0.413 4.733 4.320 -0.000 0.000 0.257 102 A C -0.427 177.165 177.584 0.014 0.000 1.089 102 A CA -0.219 51.818 52.037 -0.001 0.000 0.794 102 A CB -0.256 18.738 19.000 -0.011 0.000 1.029 102 A HN 0.567 nan 8.150 nan 0.000 0.488 103 I N 3.143 123.727 120.570 0.024 0.000 2.301 103 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 103 I C -0.239 175.896 176.117 0.030 0.000 1.046 103 I CA 0.146 61.465 61.300 0.032 0.000 1.282 103 I CB 0.673 38.704 38.000 0.053 0.000 1.409 103 I HN 0.324 nan 8.210 nan 0.000 0.484 104 I N 7.471 128.052 120.570 0.018 0.000 2.325 104 I HA 0.211 4.380 4.170 -0.000 0.000 0.291 104 I C 0.329 176.449 176.117 0.004 0.000 1.019 104 I CA -0.572 60.735 61.300 0.013 0.000 1.302 104 I CB 1.015 39.019 38.000 0.007 0.000 1.401 104 I HN 0.113 nan 8.210 nan 0.000 0.485 105 V N 6.572 126.486 119.914 0.001 0.000 2.740 105 V HA -0.025 4.095 4.120 -0.000 0.000 0.303 105 V C 0.687 176.764 176.094 -0.029 0.000 1.054 105 V CA -0.498 61.789 62.300 -0.022 0.000 1.106 105 V CB 0.298 32.102 31.823 -0.032 0.000 0.957 105 V HN 0.673 nan 8.190 nan 0.000 0.486 106 E N 7.378 127.550 120.200 -0.046 0.000 2.465 106 E HA 0.019 4.369 4.350 -0.000 0.000 0.260 106 E C -1.390 175.192 176.600 -0.030 0.000 0.980 106 E CA -0.812 55.565 56.400 -0.037 0.000 0.927 106 E CB 0.200 29.870 29.700 -0.051 0.000 0.934 106 E HN 0.460 nan 8.360 nan 0.000 0.459 107 P HA -0.204 nan 4.420 nan 0.000 0.220 107 P C 0.158 177.476 177.300 0.029 0.000 1.144 107 P CA 1.232 64.338 63.100 0.009 0.000 0.800 107 P CB 0.405 32.112 31.700 0.012 0.000 0.772 108 E N 0.811 121.028 120.200 0.028 0.000 2.072 108 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 108 E C 1.437 178.117 176.600 0.135 0.000 0.985 108 E CA 1.230 57.681 56.400 0.086 0.000 0.801 108 E CB -0.497 29.253 29.700 0.083 0.000 0.750 108 E HN 0.398 nan 8.360 nan 0.000 0.452 109 K N 0.404 120.754 120.400 -0.083 0.000 2.437 109 K HA 0.201 4.521 4.320 -0.000 0.000 0.205 109 K C 0.101 176.620 176.600 -0.137 0.000 1.026 109 K CA -0.283 55.771 56.287 -0.387 0.000 1.153 109 K CB 0.586 32.568 32.500 -0.864 0.000 0.863 109 K HN -0.106 nan 8.250 nan 0.000 0.502 110 R N 1.295 121.794 120.500 -0.002 0.000 2.401 110 R HA 0.126 4.466 4.340 -0.000 0.000 0.299 110 R C 0.106 176.443 176.300 0.061 0.000 1.064 110 R CA 0.020 56.131 56.100 0.018 0.000 1.000 110 R CB 0.528 30.838 30.300 0.016 0.000 0.973 110 R HN 0.273 nan 8.270 nan 0.000 0.438 111 G N 1.870 110.704 108.800 0.058 0.000 3.119 111 G HA2 0.161 4.121 3.960 -0.000 0.000 0.206 111 G HA3 0.161 4.121 3.960 -0.000 0.000 0.206 111 G C -0.363 174.543 174.900 0.009 0.000 1.313 111 G CA -0.528 44.615 45.100 0.071 0.000 1.010 111 G HN 0.660 nan 8.290 nan 0.000 0.578 112 K N -1.350 119.009 120.400 -0.069 0.000 2.358 112 K HA 0.304 4.624 4.320 -0.000 0.000 0.200 112 K C -0.908 175.510 176.600 -0.304 0.000 1.030 112 K CA -0.251 55.906 56.287 -0.216 0.000 1.097 112 K CB 0.182 32.478 32.500 -0.340 0.000 0.862 112 K HN 0.319 nan 8.250 nan 0.000 0.534 113 Y N 0.720 121.049 120.300 0.049 0.000 2.387 113 Y HA 0.388 4.938 4.550 -0.000 0.000 0.330 113 Y C -0.129 175.820 175.900 0.083 0.000 1.133 113 Y CA -1.171 56.968 58.100 0.066 0.000 1.152 113 Y CB 1.913 40.404 38.460 0.051 0.000 1.215 113 Y HN -0.291 nan 8.280 nan 0.000 0.466 114 V N 3.887 123.988 119.914 0.312 0.000 2.384 114 V HA 0.451 4.571 4.120 -0.000 0.000 0.287 114 V C -0.723 175.550 176.094 0.299 0.000 1.020 114 V CA -0.854 61.604 62.300 0.263 0.000 0.850 114 V CB 1.252 33.228 31.823 0.256 0.000 0.987 114 V HN 0.507 nan 8.190 nan 0.000 0.436 115 V N 3.892 123.961 119.914 0.259 0.000 2.409 115 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 115 V C -0.169 176.141 176.094 0.360 0.000 1.020 115 V CA -0.461 62.005 62.300 0.277 0.000 0.848 115 V CB 1.631 33.585 31.823 0.219 0.000 0.990 115 V HN 0.955 nan 8.190 nan 0.000 0.430 116 C N 6.388 125.892 119.300 0.341 0.000 2.329 116 C HA 0.916 5.376 4.460 -0.000 0.000 0.329 116 C C -0.236 174.973 174.990 0.365 0.000 1.275 116 C CA -0.767 58.423 59.018 0.287 0.000 1.726 116 C CB -0.231 27.706 27.740 0.328 0.000 2.291 116 C HN 0.871 nan 8.230 nan 0.000 0.514 117 F N 0.256 120.281 119.950 0.126 0.000 2.686 117 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 117 F C -1.257 174.511 175.800 -0.053 0.000 1.128 117 F CA -1.082 56.986 58.000 0.114 0.000 0.946 117 F CB 1.110 40.187 39.000 0.128 0.000 1.336 117 F HN 0.318 nan 8.300 nan 0.000 0.457 118 D N 3.081 123.607 120.400 0.210 0.000 2.454 118 D HA 0.386 5.025 4.640 -0.000 0.000 0.247 118 D C -1.849 174.617 176.300 0.276 0.000 1.129 118 D CA -2.582 51.470 54.000 0.087 0.000 0.877 118 D CB 2.103 42.998 40.800 0.158 0.000 1.082 118 D HN 0.282 nan 8.370 nan 0.000 0.537 119 P HA -0.112 nan 4.420 nan 0.000 0.215 119 P C 0.308 177.747 177.300 0.230 0.000 1.157 119 P CA 0.537 63.827 63.100 0.315 0.000 0.874 119 P CB 0.838 32.710 31.700 0.286 0.000 0.790 120 L N -0.127 121.201 121.223 0.174 0.000 2.529 120 L HA 0.414 4.754 4.340 -0.000 0.000 0.260 120 L C -1.195 175.744 176.870 0.116 0.000 0.997 120 L CA -0.844 54.097 54.840 0.168 0.000 0.885 120 L CB 1.116 43.262 42.059 0.144 0.000 1.185 120 L HN -0.286 nan 8.230 nan 0.000 0.442 121 D N 3.068 123.528 120.400 0.100 0.000 2.304 121 D HA 0.578 5.218 4.640 -0.000 0.000 0.250 121 D C 1.042 177.368 176.300 0.044 0.000 1.107 121 D CA 1.180 55.217 54.000 0.061 0.000 0.885 121 D CB 1.150 41.971 40.800 0.035 0.000 1.192 121 D HN 0.844 nan 8.370 nan 0.000 0.436 122 G N 2.134 110.957 108.800 0.039 0.000 2.140 122 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.211 122 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.211 122 G C 1.127 176.056 174.900 0.048 0.000 1.013 122 G CA 0.357 45.478 45.100 0.034 0.000 0.705 122 G HN 0.451 nan 8.290 nan 0.000 0.508 123 S N 0.382 116.114 115.700 0.054 0.000 2.420 123 S HA -0.166 4.304 4.470 -0.000 0.000 0.237 123 S C 2.601 177.231 174.600 0.049 0.000 1.023 123 S CA 2.054 60.286 58.200 0.053 0.000 0.991 123 S CB -0.239 62.990 63.200 0.049 0.000 0.792 123 S HN 1.418 nan 8.310 nan 0.000 0.488 124 S N 2.713 118.443 115.700 0.050 0.000 2.402 124 S HA -0.015 4.455 4.470 -0.000 0.000 0.229 124 S C 1.424 176.053 174.600 0.048 0.000 1.021 124 S CA 0.669 58.900 58.200 0.051 0.000 0.974 124 S CB -0.411 62.827 63.200 0.062 0.000 0.800 124 S HN 0.501 nan 8.310 nan 0.000 0.484 125 N N 1.643 120.371 118.700 0.046 0.000 2.515 125 N HA 0.191 4.931 4.740 -0.000 0.000 0.185 125 N C 1.514 177.049 175.510 0.041 0.000 1.109 125 N CA 0.528 53.602 53.050 0.040 0.000 0.903 125 N CB -0.339 38.166 38.487 0.031 0.000 0.969 125 N HN 0.467 nan 8.380 nan 0.000 0.450 126 I N 1.690 122.287 120.570 0.045 0.000 2.087 126 I HA -0.313 3.856 4.170 -0.000 0.000 0.240 126 I C 1.462 177.602 176.117 0.040 0.000 1.054 126 I CA 1.524 62.851 61.300 0.046 0.000 1.311 126 I CB -0.326 37.702 38.000 0.046 0.000 1.024 126 I HN -0.031 nan 8.210 nan 0.000 0.402 127 D N 0.336 120.759 120.400 0.038 0.000 2.221 127 D HA -0.154 4.485 4.640 -0.000 0.000 0.204 127 D C 1.824 178.143 176.300 0.031 0.000 0.982 127 D CA 1.126 55.147 54.000 0.036 0.000 0.857 127 D CB -0.338 40.483 40.800 0.035 0.000 0.934 127 D HN 0.431 nan 8.370 nan 0.000 0.475 128 C N -0.180 119.138 119.300 0.031 0.000 2.791 128 C HA 0.308 4.768 4.460 -0.000 0.000 0.270 128 C C 1.242 176.247 174.990 0.024 0.000 1.257 128 C CA -0.489 58.545 59.018 0.026 0.000 1.699 128 C CB -1.190 26.566 27.740 0.028 0.000 1.904 128 C HN 0.395 nan 8.230 nan 0.000 0.603 129 L N -0.700 120.540 121.223 0.027 0.000 4.040 129 L HA -0.172 4.168 4.340 -0.000 0.000 0.410 129 L C 0.196 177.083 176.870 0.028 0.000 1.187 129 L CA -0.137 54.719 54.840 0.027 0.000 0.956 129 L CB -2.191 39.880 42.059 0.020 0.000 2.022 129 L HN 0.252 nan 8.230 nan 0.000 0.897 130 V N 0.060 119.991 119.914 0.028 0.000 2.881 130 V HA 0.159 4.279 4.120 -0.000 0.000 0.303 130 V C 1.314 177.426 176.094 0.030 0.000 1.070 130 V CA 0.063 62.376 62.300 0.022 0.000 1.074 130 V CB 1.697 33.528 31.823 0.014 0.000 1.012 130 V HN 0.342 nan 8.190 nan 0.000 0.482 131 S N 4.879 120.592 115.700 0.022 0.000 2.593 131 S HA 0.211 4.681 4.470 -0.000 0.000 0.300 131 S C -0.065 174.550 174.600 0.024 0.000 1.267 131 S CA 0.114 58.332 58.200 0.029 0.000 1.065 131 S CB -0.350 62.852 63.200 0.003 0.000 0.807 131 S HN 0.583 nan 8.310 nan 0.000 0.499 132 I N -0.810 119.800 120.570 0.067 0.000 3.294 132 I HA 1.056 5.225 4.170 -0.000 0.000 0.311 132 I C 0.282 176.397 176.117 -0.003 0.000 1.111 132 I CA -1.268 60.072 61.300 0.066 0.000 0.976 132 I CB 2.069 40.150 38.000 0.136 0.000 1.260 132 I HN 0.652 nan 8.210 nan 0.000 0.474 133 G N 0.151 108.934 108.800 -0.029 0.000 2.600 133 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 133 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 133 G C -1.714 173.165 174.900 -0.035 0.000 1.408 133 G CA -0.509 44.446 45.100 -0.241 0.000 0.782 133 G HN 0.659 nan 8.290 nan 0.000 0.482 134 T N 0.523 115.053 114.554 -0.041 0.000 2.863 134 T HA 0.665 5.015 4.350 -0.000 0.000 0.285 134 T C -0.402 174.411 174.700 0.189 0.000 1.009 134 T CA -0.168 62.031 62.100 0.165 0.000 0.989 134 T CB 1.203 70.229 68.868 0.263 0.000 1.004 134 T HN 0.436 nan 8.240 nan 0.000 0.455 135 I N 3.986 124.691 120.570 0.226 0.000 2.498 135 I HA 0.644 4.814 4.170 -0.000 0.000 0.290 135 I C -1.003 175.272 176.117 0.263 0.000 1.032 135 I CA -1.131 60.259 61.300 0.151 0.000 1.073 135 I CB 1.504 39.562 38.000 0.098 0.000 1.251 135 I HN 0.633 nan 8.210 nan 0.000 0.426 136 F N 2.862 122.895 119.950 0.139 0.000 2.613 136 F HA 0.966 5.493 4.527 -0.000 0.000 0.310 136 F C -0.354 175.463 175.800 0.028 0.000 1.085 136 F CA -1.002 57.074 58.000 0.127 0.000 0.945 136 F CB 1.784 40.827 39.000 0.071 0.000 1.298 136 F HN 0.423 nan 8.300 nan 0.000 0.455 137 G N 2.306 111.202 108.800 0.160 0.000 2.719 137 G HA2 0.669 4.629 3.960 -0.000 0.000 0.298 137 G HA3 0.669 4.629 3.960 -0.000 0.000 0.298 137 G C -1.918 172.922 174.900 -0.101 0.000 1.433 137 G CA -0.912 44.130 45.100 -0.096 0.000 1.034 137 G HN 0.790 nan 8.290 nan 0.000 0.517 138 I N 1.589 122.021 120.570 -0.229 0.000 2.406 138 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 138 I C -0.989 174.990 176.117 -0.230 0.000 0.999 138 I CA -0.811 60.401 61.300 -0.146 0.000 1.124 138 I CB 1.668 39.605 38.000 -0.105 0.000 1.289 138 I HN 0.362 nan 8.210 nan 0.000 0.441 139 Y N 4.188 124.571 120.300 0.138 0.000 2.487 139 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 139 Y C 0.176 176.232 175.900 0.261 0.000 1.076 139 Y CA -0.878 57.311 58.100 0.148 0.000 1.115 139 Y CB 1.506 40.023 38.460 0.095 0.000 1.235 139 Y HN 0.436 nan 8.280 nan 0.000 0.468 140 R N 2.469 123.188 120.500 0.365 0.000 2.265 140 R HA 0.256 4.596 4.340 -0.000 0.000 0.319 140 R C -0.444 175.895 176.300 0.065 0.000 1.006 140 R CA -0.813 55.372 56.100 0.142 0.000 0.880 140 R CB 0.645 31.003 30.300 0.098 0.000 1.077 140 R HN 0.697 nan 8.270 nan 0.000 0.454 141 K N 4.444 124.832 120.400 -0.020 0.000 2.472 141 K HA -0.055 4.265 4.320 -0.000 0.000 0.280 141 K C -0.858 175.726 176.600 -0.027 0.000 1.028 141 K CA 0.276 56.554 56.287 -0.015 0.000 1.045 141 K CB 0.265 32.744 32.500 -0.035 0.000 0.902 141 K HN 0.761 nan 8.250 nan 0.000 0.478 142 N N 3.052 121.742 118.700 -0.017 0.000 2.511 142 N HA 0.223 4.963 4.740 -0.000 0.000 0.249 142 N C -1.466 174.031 175.510 -0.022 0.000 0.971 142 N CA -0.599 52.441 53.050 -0.017 0.000 0.938 142 N CB 1.335 39.818 38.487 -0.005 0.000 1.131 142 N HN 0.723 nan 8.380 nan 0.000 0.505 143 S N 1.025 116.712 115.700 -0.021 0.000 2.528 143 S HA 0.031 4.501 4.470 -0.000 0.000 0.282 143 S C -0.878 173.711 174.600 -0.019 0.000 0.969 143 S CA -0.758 57.431 58.200 -0.019 0.000 1.127 143 S CB -0.173 63.014 63.200 -0.021 0.000 1.390 143 S HN 0.690 nan 8.310 nan 0.000 0.451 144 T N -0.990 113.554 114.554 -0.016 0.000 4.003 144 T HA 0.643 4.993 4.350 -0.000 0.000 0.239 144 T C -1.306 173.387 174.700 -0.012 0.000 0.992 144 T CA 0.108 62.200 62.100 -0.015 0.000 1.317 144 T CB -0.554 68.307 68.868 -0.012 0.000 0.940 144 T HN 1.079 nan 8.240 nan 0.000 0.593 145 D N -1.491 118.902 120.400 -0.013 0.000 2.626 145 D HA 0.283 4.922 4.640 -0.000 0.000 0.278 145 D C -0.664 175.630 176.300 -0.009 0.000 1.211 145 D CA -0.802 53.192 54.000 -0.010 0.000 0.903 145 D CB 0.543 41.337 40.800 -0.010 0.000 1.408 145 D HN -0.123 nan 8.370 nan 0.000 0.454 146 E N 1.448 121.644 120.200 -0.007 0.000 2.820 146 E HA 0.046 4.396 4.350 -0.000 0.000 0.251 146 E C -1.783 174.813 176.600 -0.007 0.000 0.944 146 E CA -0.415 55.982 56.400 -0.005 0.000 0.955 146 E CB -0.046 29.651 29.700 -0.004 0.000 0.904 146 E HN 0.273 nan 8.360 nan 0.000 0.513 147 P HA -0.042 nan 4.420 nan 0.000 0.266 147 P C -0.561 176.737 177.300 -0.004 0.000 1.195 147 P CA 0.156 63.253 63.100 -0.004 0.000 0.768 147 P CB 0.773 32.474 31.700 0.002 0.000 0.838 148 S N 0.129 115.825 115.700 -0.007 0.000 2.672 148 S HA 0.215 4.685 4.470 -0.000 0.000 0.271 148 S C 0.909 175.500 174.600 -0.015 0.000 1.171 148 S CA -0.845 57.349 58.200 -0.009 0.000 0.817 148 S CB 1.041 64.234 63.200 -0.012 0.000 1.150 148 S HN 0.391 nan 8.310 nan 0.000 0.478 149 E N 0.743 120.931 120.200 -0.019 0.000 2.147 149 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 149 E C 1.595 178.168 176.600 -0.045 0.000 1.005 149 E CA 1.386 57.767 56.400 -0.031 0.000 0.810 149 E CB -0.253 29.426 29.700 -0.035 0.000 0.736 149 E HN 0.620 nan 8.360 nan 0.000 0.460 150 K N 0.828 121.202 120.400 -0.042 0.000 2.286 150 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 150 K C 1.335 177.893 176.600 -0.070 0.000 1.045 150 K CA 1.387 57.642 56.287 -0.053 0.000 0.935 150 K CB 0.122 32.599 32.500 -0.039 0.000 0.737 150 K HN 0.088 nan 8.250 nan 0.000 0.460 151 D N -0.347 120.017 120.400 -0.060 0.000 2.277 151 D HA -0.068 4.571 4.640 -0.000 0.000 0.208 151 D C 1.557 177.782 176.300 -0.125 0.000 0.962 151 D CA 0.906 54.863 54.000 -0.071 0.000 0.865 151 D CB 0.236 41.018 40.800 -0.030 0.000 0.939 151 D HN 0.337 nan 8.370 nan 0.000 0.510 152 A N 0.790 123.546 122.820 -0.108 0.000 1.970 152 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 152 A C 1.669 179.092 177.584 -0.269 0.000 1.170 152 A CA 0.133 52.086 52.037 -0.140 0.000 0.645 152 A CB -0.433 18.547 19.000 -0.033 0.000 0.816 152 A HN 0.159 nan 8.150 nan 0.000 0.447 153 L N 1.353 122.460 121.223 -0.193 0.000 2.697 153 L HA 0.046 4.386 4.340 -0.000 0.000 0.239 153 L C -0.154 176.586 176.870 -0.217 0.000 1.430 153 L CA 0.048 54.783 54.840 -0.175 0.000 1.193 153 L CB -0.899 41.095 42.059 -0.108 0.000 1.516 153 L HN 0.458 nan 8.230 nan 0.000 0.439 154 Q N 1.812 121.383 119.800 -0.380 0.000 2.309 154 Q HA 0.442 4.782 4.340 -0.000 0.000 0.264 154 Q C -2.253 173.646 176.000 -0.169 0.000 1.008 154 Q CA -2.129 53.475 55.803 -0.332 0.000 0.853 154 Q CB 2.180 30.586 28.738 -0.553 0.000 1.314 154 Q HN 0.079 nan 8.270 nan 0.000 0.448 155 P HA -0.072 nan 4.420 nan 0.000 0.269 155 P C 0.402 177.809 177.300 0.178 0.000 1.209 155 P CA 0.241 63.374 63.100 0.055 0.000 0.776 155 P CB 0.759 32.486 31.700 0.044 0.000 0.876 156 G N 2.723 111.640 108.800 0.194 0.000 2.499 156 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 156 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 156 G C 1.632 176.686 174.900 0.256 0.000 1.109 156 G CA 0.411 45.662 45.100 0.251 0.000 0.749 156 G HN 0.416 nan 8.290 nan 0.000 0.568 157 R N 0.722 121.340 120.500 0.197 0.000 2.193 157 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 157 R C 1.436 177.865 176.300 0.215 0.000 1.110 157 R CA 0.904 57.113 56.100 0.182 0.000 0.988 157 R CB -0.304 30.063 30.300 0.112 0.000 0.871 157 R HN 0.251 nan 8.270 nan 0.000 0.458 158 N N -0.220 118.630 118.700 0.250 0.000 2.383 158 N HA 0.045 4.785 4.740 -0.000 0.000 0.192 158 N C -0.480 175.207 175.510 0.295 0.000 1.141 158 N CA 0.126 53.336 53.050 0.267 0.000 0.851 158 N CB 0.094 38.730 38.487 0.248 0.000 0.976 158 N HN 0.191 nan 8.380 nan 0.000 0.465 159 L N 0.515 121.833 121.223 0.159 0.000 2.455 159 L HA 0.019 4.359 4.340 -0.000 0.000 0.272 159 L C 1.487 178.274 176.870 -0.138 0.000 1.174 159 L CA -0.276 54.433 54.840 -0.218 0.000 0.869 159 L CB 0.954 42.660 42.059 -0.590 0.000 1.130 159 L HN -0.076 nan 8.230 nan 0.000 0.474 160 V N 2.980 122.804 119.914 -0.149 0.000 2.379 160 V HA 0.104 4.224 4.120 -0.000 0.000 0.243 160 V C 0.769 176.782 176.094 -0.134 0.000 1.035 160 V CA 1.432 63.712 62.300 -0.034 0.000 1.035 160 V CB -0.030 31.826 31.823 0.054 0.000 0.673 160 V HN 0.874 nan 8.190 nan 0.000 0.457 161 A N -1.312 121.338 122.820 -0.284 0.000 2.594 161 A HA 0.915 5.235 4.320 -0.000 0.000 0.295 161 A C -0.982 176.378 177.584 -0.373 0.000 1.071 161 A CA 0.113 51.994 52.037 -0.261 0.000 0.685 161 A CB 1.739 20.697 19.000 -0.071 0.000 1.285 161 A HN 0.794 nan 8.150 nan 0.000 0.405 162 A N -0.364 122.252 122.820 -0.340 0.000 2.612 162 A HA 1.026 5.346 4.320 -0.000 0.000 0.293 162 A C -0.110 177.221 177.584 -0.421 0.000 1.075 162 A CA 0.111 51.910 52.037 -0.397 0.000 0.680 162 A CB 1.127 19.845 19.000 -0.471 0.000 1.279 162 A HN 2.756 nan 8.150 nan 0.000 0.411 163 G N -1.110 107.166 108.800 -0.874 0.000 2.325 163 G HA2 0.691 4.651 3.960 -0.000 0.000 0.295 163 G HA3 0.691 4.651 3.960 -0.000 0.000 0.295 163 G C -1.478 172.899 174.900 -0.871 0.000 1.274 163 G CA 0.416 45.053 45.100 -0.771 0.000 0.857 163 G HN 2.285 nan 8.290 nan 0.000 0.499 164 Y N -2.584 117.432 120.300 -0.473 0.000 2.656 164 Y HA 0.858 5.408 4.550 -0.000 0.000 0.334 164 Y C -0.446 175.412 175.900 -0.071 0.000 1.179 164 Y CA -1.323 56.634 58.100 -0.238 0.000 1.050 164 Y CB 1.238 39.578 38.460 -0.199 0.000 1.308 164 Y HN 1.484 nan 8.280 nan 0.000 0.456 165 A N 2.176 125.069 122.820 0.123 0.000 2.330 165 A HA 0.715 5.035 4.320 -0.000 0.000 0.313 165 A C -2.122 175.287 177.584 -0.291 0.000 1.124 165 A CA -0.674 51.323 52.037 -0.066 0.000 0.774 165 A CB 1.336 20.329 19.000 -0.011 0.000 1.198 165 A HN 0.923 nan 8.150 nan 0.000 0.465 166 L N 2.967 124.035 121.223 -0.258 0.000 2.298 166 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 166 L C -1.669 175.019 176.870 -0.304 0.000 1.013 166 L CA -0.366 54.286 54.840 -0.313 0.000 0.824 166 L CB 0.635 42.591 42.059 -0.173 0.000 1.221 166 L HN 0.557 nan 8.230 nan 0.000 0.418 167 Y N 5.423 125.750 120.300 0.045 0.000 2.751 167 Y HA 0.668 5.218 4.550 -0.000 0.000 0.333 167 Y C 0.875 176.786 175.900 0.017 0.000 1.122 167 Y CA -0.425 57.696 58.100 0.036 0.000 1.367 167 Y CB 0.392 38.876 38.460 0.040 0.000 1.242 167 Y HN 0.706 nan 8.280 nan 0.000 0.505 168 G N 0.467 109.327 108.800 0.100 0.000 3.414 168 G HA2 0.157 4.117 3.960 -0.000 0.000 0.189 168 G HA3 0.157 4.117 3.960 -0.000 0.000 0.189 168 G C 1.000 175.934 174.900 0.057 0.000 1.329 168 G CA -0.010 45.126 45.100 0.059 0.000 0.851 168 G HN 0.379 nan 8.290 nan 0.000 0.671 169 S N -0.526 115.197 115.700 0.037 0.000 2.419 169 S HA 0.405 4.875 4.470 -0.000 0.000 0.233 169 S C 0.914 175.535 174.600 0.035 0.000 1.016 169 S CA 1.203 59.421 58.200 0.031 0.000 0.974 169 S CB -0.252 62.960 63.200 0.022 0.000 0.786 169 S HN 1.443 nan 8.310 nan 0.000 0.492 170 A N 0.041 122.887 122.820 0.043 0.000 2.594 170 A HA 0.686 5.006 4.320 -0.000 0.000 0.291 170 A C -0.640 176.989 177.584 0.076 0.000 1.105 170 A CA -0.743 51.323 52.037 0.048 0.000 0.694 170 A CB 1.050 20.072 19.000 0.037 0.000 1.291 170 A HN 0.131 nan 8.150 nan 0.000 0.410 171 T N 1.744 116.361 114.554 0.104 0.000 2.767 171 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 171 T C -0.322 174.490 174.700 0.186 0.000 0.973 171 T CA 0.113 62.323 62.100 0.183 0.000 0.996 171 T CB 0.432 69.460 68.868 0.267 0.000 0.927 171 T HN 0.613 nan 8.240 nan 0.000 0.456 172 M N 4.189 123.865 119.600 0.126 0.000 2.457 172 M HA 0.650 5.130 4.480 -0.000 0.000 0.300 172 M C -2.014 174.300 176.300 0.023 0.000 1.141 172 M CA -1.065 54.297 55.300 0.104 0.000 0.901 172 M CB 1.970 34.539 32.600 -0.052 0.000 1.687 172 M HN 0.520 nan 8.290 nan 0.000 0.449 173 L N 4.967 126.194 121.223 0.006 0.000 2.313 173 L HA 0.697 5.037 4.340 -0.000 0.000 0.283 173 L C -1.584 175.179 176.870 -0.179 0.000 1.013 173 L CA -0.512 54.221 54.840 -0.177 0.000 0.816 173 L CB 1.810 43.569 42.059 -0.501 0.000 1.236 173 L HN 0.549 nan 8.230 nan 0.000 0.419 174 V N 5.988 125.653 119.914 -0.414 0.000 2.384 174 V HA 0.460 4.579 4.120 -0.000 0.000 0.287 174 V C -0.584 175.332 176.094 -0.297 0.000 1.020 174 V CA -0.554 61.480 62.300 -0.443 0.000 0.850 174 V CB 1.621 32.928 31.823 -0.860 0.000 0.987 174 V HN 0.559 nan 8.190 nan 0.000 0.436 175 L N 5.027 126.203 121.223 -0.078 0.000 2.333 175 L HA 0.927 5.267 4.340 -0.000 0.000 0.280 175 L C -0.031 176.872 176.870 0.054 0.000 1.004 175 L CA -0.239 54.624 54.840 0.037 0.000 0.820 175 L CB 1.578 43.740 42.059 0.171 0.000 1.247 175 L HN 0.728 nan 8.230 nan 0.000 0.416 176 A N 6.522 129.390 122.820 0.081 0.000 2.330 176 A HA 0.900 5.220 4.320 -0.000 0.000 0.313 176 A C -0.787 176.967 177.584 0.283 0.000 1.124 176 A CA -0.548 51.598 52.037 0.181 0.000 0.774 176 A CB 0.964 20.109 19.000 0.242 0.000 1.198 176 A HN 0.764 nan 8.150 nan 0.000 0.465 177 M N 1.730 121.500 119.600 0.282 0.000 2.704 177 M HA 0.295 4.775 4.480 -0.000 0.000 0.284 177 M C 1.114 177.564 176.300 0.250 0.000 1.275 177 M CA -0.732 54.733 55.300 0.275 0.000 0.811 177 M CB 1.764 34.477 32.600 0.187 0.000 1.741 177 M HN 0.434 nan 8.290 nan 0.000 0.458 178 V N 2.182 122.228 119.914 0.220 0.000 2.439 178 V HA -0.301 3.819 4.120 -0.000 0.000 0.253 178 V C 1.977 178.117 176.094 0.076 0.000 1.074 178 V CA 2.870 65.251 62.300 0.134 0.000 1.076 178 V CB -0.712 31.181 31.823 0.116 0.000 0.664 178 V HN 0.968 nan 8.190 nan 0.000 0.461 179 N N -0.112 118.643 118.700 0.091 0.000 2.331 179 N HA 0.189 4.929 4.740 -0.000 0.000 0.180 179 N C 0.837 176.389 175.510 0.069 0.000 1.019 179 N CA 1.293 54.387 53.050 0.073 0.000 0.881 179 N CB 0.318 38.855 38.487 0.085 0.000 0.972 179 N HN 0.693 nan 8.380 nan 0.000 0.435 180 G N -0.610 108.240 108.800 0.082 0.000 2.356 180 G HA2 0.227 4.187 3.960 -0.000 0.000 0.288 180 G HA3 0.227 4.187 3.960 -0.000 0.000 0.288 180 G C -2.126 172.815 174.900 0.069 0.000 1.302 180 G CA -0.448 44.684 45.100 0.054 0.000 0.887 180 G HN 0.043 nan 8.290 nan 0.000 0.521 181 V N 0.927 120.855 119.914 0.024 0.000 2.459 181 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 181 V C -0.311 175.740 176.094 -0.073 0.000 1.029 181 V CA -0.766 61.532 62.300 -0.004 0.000 0.874 181 V CB 1.489 33.303 31.823 -0.016 0.000 0.985 181 V HN 0.688 nan 8.190 nan 0.000 0.438 182 N N 2.343 120.954 118.700 -0.148 0.000 2.249 182 N HA 0.620 5.360 4.740 -0.000 0.000 0.296 182 N C -1.291 173.898 175.510 -0.535 0.000 1.051 182 N CA -0.446 52.371 53.050 -0.388 0.000 0.815 182 N CB 1.867 40.005 38.487 -0.582 0.000 1.487 182 N HN 0.610 nan 8.380 nan 0.000 0.475 183 C N 1.823 120.765 119.300 -0.597 0.000 2.303 183 C HA 0.551 5.010 4.460 -0.000 0.000 0.326 183 C C -0.849 173.761 174.990 -0.633 0.000 1.285 183 C CA -0.800 57.948 59.018 -0.451 0.000 1.675 183 C CB -1.185 26.439 27.740 -0.193 0.000 2.289 183 C HN 0.599 nan 8.230 nan 0.000 0.512 184 F N 2.992 122.871 119.950 -0.118 0.000 2.449 184 F HA 0.523 5.050 4.527 -0.000 0.000 0.342 184 F C 0.225 176.117 175.800 0.153 0.000 1.127 184 F CA -0.705 57.285 58.000 -0.017 0.000 0.975 184 F CB 1.195 40.143 39.000 -0.088 0.000 1.146 184 F HN 0.423 nan 8.300 nan 0.000 0.444 185 M N 4.501 124.274 119.600 0.288 0.000 2.188 185 M HA 0.438 4.918 4.480 -0.000 0.000 0.357 185 M C -1.174 175.247 176.300 0.202 0.000 1.204 185 M CA -0.806 54.626 55.300 0.220 0.000 1.095 185 M CB 0.897 33.558 32.600 0.101 0.000 1.604 185 M HN 0.520 nan 8.290 nan 0.000 0.464 186 L N 5.464 126.730 121.223 0.071 0.000 2.315 186 L HA 0.321 4.661 4.340 -0.000 0.000 0.283 186 L C -0.725 176.041 176.870 -0.173 0.000 1.089 186 L CA 0.381 55.035 54.840 -0.310 0.000 0.833 186 L CB 0.214 41.984 42.059 -0.482 0.000 1.170 186 L HN 0.657 nan 8.230 nan 0.000 0.442 187 D N 7.728 128.025 120.400 -0.171 0.000 2.393 187 D HA 0.201 4.841 4.640 -0.000 0.000 0.232 187 D C -1.747 174.473 176.300 -0.132 0.000 1.192 187 D CA -1.948 51.992 54.000 -0.100 0.000 0.882 187 D CB 1.460 42.221 40.800 -0.063 0.000 1.038 187 D HN 0.449 nan 8.370 nan 0.000 0.499 188 P HA -0.106 nan 4.420 nan 0.000 0.225 188 P C 1.013 178.265 177.300 -0.079 0.000 1.148 188 P CA 0.488 63.524 63.100 -0.106 0.000 0.779 188 P CB 0.342 31.997 31.700 -0.076 0.000 0.780 189 A N 0.974 123.757 122.820 -0.062 0.000 1.930 189 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 189 A C 2.106 179.661 177.584 -0.048 0.000 1.175 189 A CA 1.515 53.524 52.037 -0.046 0.000 0.627 189 A CB -1.171 17.809 19.000 -0.034 0.000 0.815 189 A HN 0.391 nan 8.150 nan 0.000 0.443 190 I N -5.133 115.403 120.570 -0.058 0.000 4.082 190 I HA 0.492 4.662 4.170 -0.000 0.000 0.337 190 I C 1.007 177.080 176.117 -0.072 0.000 1.352 190 I CA 0.304 61.572 61.300 -0.053 0.000 1.097 190 I CB -0.068 37.910 38.000 -0.037 0.000 1.048 190 I HN 0.289 nan 8.210 nan 0.000 0.393 191 G N 2.159 110.893 108.800 -0.109 0.000 2.350 191 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.298 191 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.298 191 G C -0.349 174.455 174.900 -0.159 0.000 1.037 191 G CA 0.742 45.753 45.100 -0.147 0.000 1.074 191 G HN 0.664 nan 8.290 nan 0.000 0.511 192 E N -1.188 118.898 120.200 -0.190 0.000 2.292 192 E HA 0.690 5.040 4.350 -0.000 0.000 0.272 192 E C -0.589 175.909 176.600 -0.171 0.000 0.881 192 E CA -0.928 55.400 56.400 -0.120 0.000 0.754 192 E CB 0.821 30.499 29.700 -0.036 0.000 1.201 192 E HN 0.083 nan 8.360 nan 0.000 0.425 193 F N 3.910 123.855 119.950 -0.010 0.000 2.424 193 F HA 0.345 4.871 4.527 -0.000 0.000 0.356 193 F C 0.023 175.882 175.800 0.099 0.000 1.110 193 F CA -0.551 57.466 58.000 0.029 0.000 1.161 193 F CB 0.592 39.565 39.000 -0.046 0.000 1.115 193 F HN 0.279 nan 8.300 nan 0.000 0.507 194 I N 4.979 125.730 120.570 0.301 0.000 2.359 194 I HA 0.171 4.341 4.170 -0.000 0.000 0.294 194 I C -0.264 176.023 176.117 0.283 0.000 0.987 194 I CA -1.150 60.295 61.300 0.241 0.000 1.225 194 I CB 1.242 39.314 38.000 0.120 0.000 1.366 194 I HN 0.331 nan 8.210 nan 0.000 0.466 195 L N 8.276 129.646 121.223 0.246 0.000 2.456 195 L HA 0.136 4.476 4.340 -0.000 0.000 0.277 195 L C 0.847 177.655 176.870 -0.104 0.000 1.124 195 L CA 0.457 55.245 54.840 -0.086 0.000 0.880 195 L CB 0.530 42.539 42.059 -0.083 0.000 1.192 195 L HN 0.526 nan 8.230 nan 0.000 0.463 196 V N 0.136 119.955 119.914 -0.159 0.000 3.621 196 V HA 0.459 4.579 4.120 -0.000 0.000 0.263 196 V C 0.128 176.154 176.094 -0.113 0.000 1.272 196 V CA 0.224 62.472 62.300 -0.087 0.000 1.080 196 V CB 0.212 32.014 31.823 -0.034 0.000 0.816 196 V HN 0.742 nan 8.190 nan 0.000 0.451 197 D N 1.037 121.318 120.400 -0.200 0.000 2.764 197 D HA 0.404 5.043 4.640 -0.000 0.000 0.227 197 D C -0.615 175.546 176.300 -0.231 0.000 1.347 197 D CA -0.338 53.565 54.000 -0.163 0.000 0.953 197 D CB 2.015 42.745 40.800 -0.116 0.000 1.476 197 D HN 0.609 nan 8.370 nan 0.000 0.585 198 R N 2.081 122.486 120.500 -0.159 0.000 2.664 198 R HA 0.663 5.003 4.340 -0.000 0.000 0.286 198 R C -0.245 176.009 176.300 -0.077 0.000 0.967 198 R CA -0.763 55.250 56.100 -0.144 0.000 0.933 198 R CB 0.643 30.890 30.300 -0.088 0.000 1.146 198 R HN 0.239 nan 8.270 nan 0.000 0.468 199 N N -0.008 118.659 118.700 -0.055 0.000 2.688 199 N HA -0.162 4.578 4.740 -0.000 0.000 0.258 199 N C -0.995 174.495 175.510 -0.034 0.000 1.016 199 N CA 0.651 53.687 53.050 -0.024 0.000 0.747 199 N CB -0.527 37.960 38.487 -0.001 0.000 0.895 199 N HN 0.421 nan 8.380 nan 0.000 0.543 200 V N 0.736 120.620 119.914 -0.049 0.000 2.585 200 V HA 0.094 4.214 4.120 -0.000 0.000 0.296 200 V C 0.647 176.722 176.094 -0.032 0.000 1.035 200 V CA 0.358 62.631 62.300 -0.045 0.000 1.084 200 V CB 1.108 32.898 31.823 -0.054 0.000 0.953 200 V HN 0.124 nan 8.190 nan 0.000 0.483 201 K N 4.958 125.340 120.400 -0.029 0.000 2.345 201 K HA 0.536 4.855 4.320 -0.000 0.000 0.255 201 K C -0.384 176.200 176.600 -0.028 0.000 0.934 201 K CA -0.705 55.566 56.287 -0.026 0.000 0.801 201 K CB 2.785 35.271 32.500 -0.023 0.000 1.137 201 K HN 0.604 nan 8.250 nan 0.000 0.424 202 I N 1.585 122.140 120.570 -0.024 0.000 2.823 202 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 202 I C 0.411 176.510 176.117 -0.031 0.000 1.091 202 I CA -0.254 61.031 61.300 -0.026 0.000 1.365 202 I CB 0.659 38.651 38.000 -0.013 0.000 1.427 202 I HN 0.292 nan 8.210 nan 0.000 0.583 203 K N 5.145 125.518 120.400 -0.045 0.000 2.382 203 K HA 0.020 4.340 4.320 -0.000 0.000 0.275 203 K C 0.734 177.316 176.600 -0.031 0.000 1.009 203 K CA -0.038 56.215 56.287 -0.056 0.000 0.970 203 K CB 0.859 33.298 32.500 -0.101 0.000 0.934 203 K HN 0.563 nan 8.250 nan 0.000 0.479 204 K N 1.643 122.028 120.400 -0.025 0.000 2.026 204 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 204 K C 0.660 177.267 176.600 0.011 0.000 1.048 204 K CA 1.430 57.714 56.287 -0.005 0.000 0.929 204 K CB 0.134 32.631 32.500 -0.004 0.000 0.713 204 K HN 0.341 nan 8.250 nan 0.000 0.439 205 K N 0.182 120.581 120.400 -0.002 0.000 2.541 205 K HA 0.241 4.561 4.320 -0.000 0.000 0.250 205 K C -0.703 175.872 176.600 -0.041 0.000 0.950 205 K CA -0.490 55.812 56.287 0.024 0.000 0.805 205 K CB 1.881 34.410 32.500 0.050 0.000 1.166 205 K HN 0.130 nan 8.250 nan 0.000 0.430 206 G N 0.344 109.117 108.800 -0.044 0.000 2.568 206 G HA2 0.267 4.227 3.960 -0.000 0.000 0.293 206 G HA3 0.267 4.227 3.960 -0.000 0.000 0.293 206 G C 0.005 174.670 174.900 -0.392 0.000 1.347 206 G CA -0.519 44.473 45.100 -0.180 0.000 1.039 206 G HN 0.581 nan 8.290 nan 0.000 0.523 207 S N -1.423 113.973 115.700 -0.507 0.000 2.952 207 S HA 0.479 4.949 4.470 -0.000 0.000 0.251 207 S C -0.069 174.191 174.600 -0.566 0.000 1.021 207 S CA -0.359 57.321 58.200 -0.866 0.000 1.067 207 S CB -0.257 62.684 63.200 -0.432 0.000 1.002 207 S HN 0.370 nan 8.310 nan 0.000 0.574 208 I N 2.313 122.744 120.570 -0.232 0.000 2.619 208 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 208 I C -1.356 174.960 176.117 0.331 0.000 1.100 208 I CA -1.256 60.104 61.300 0.101 0.000 1.043 208 I CB 2.311 40.389 38.000 0.130 0.000 1.239 208 I HN 0.390 nan 8.210 nan 0.000 0.420 209 Y N 3.322 123.794 120.300 0.287 0.000 2.429 209 Y HA 0.790 5.340 4.550 -0.000 0.000 0.342 209 Y C -0.538 175.501 175.900 0.231 0.000 1.004 209 Y CA -1.310 56.964 58.100 0.291 0.000 1.075 209 Y CB 1.759 40.383 38.460 0.273 0.000 1.214 209 Y HN 0.400 nan 8.280 nan 0.000 0.455 210 S N 5.300 121.154 115.700 0.258 0.000 2.647 210 S HA 0.792 5.262 4.470 -0.000 0.000 0.300 210 S C -1.408 173.302 174.600 0.183 0.000 1.129 210 S CA -0.539 57.812 58.200 0.251 0.000 1.029 210 S CB 0.283 63.758 63.200 0.460 0.000 1.007 210 S HN 0.882 nan 8.310 nan 0.000 0.484 211 I N 3.820 124.398 120.570 0.013 0.000 2.842 211 I HA 0.365 4.535 4.170 -0.000 0.000 0.296 211 I C -1.555 174.111 176.117 -0.751 0.000 1.538 211 I CA -0.612 60.497 61.300 -0.318 0.000 0.994 211 I CB 1.738 39.654 38.000 -0.140 0.000 1.372 211 I HN 0.598 nan 8.210 nan 0.000 0.478 212 N N 5.157 123.273 118.700 -0.973 0.000 2.508 212 N HA 0.130 4.870 4.740 -0.000 0.000 0.253 212 N C 0.384 175.787 175.510 -0.178 0.000 1.145 212 N CA 0.292 52.880 53.050 -0.771 0.000 0.973 212 N CB 0.417 38.613 38.487 -0.486 0.000 1.305 212 N HN 0.590 nan 8.380 nan 0.000 0.506 213 E N 1.337 121.470 120.200 -0.111 0.000 2.515 213 E HA -0.069 4.281 4.350 -0.000 0.000 0.201 213 E C 1.314 177.815 176.600 -0.164 0.000 1.071 213 E CA 0.258 56.680 56.400 0.036 0.000 0.880 213 E CB 0.133 29.882 29.700 0.082 0.000 0.828 213 E HN 0.672 nan 8.360 nan 0.000 0.540 214 G N 0.100 108.720 108.800 -0.300 0.000 2.625 214 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.214 214 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.214 214 G C 0.650 175.264 174.900 -0.476 0.000 1.132 214 G CA 0.276 45.145 45.100 -0.386 0.000 0.782 214 G HN 0.248 nan 8.290 nan 0.000 0.538 215 Y N 0.021 120.113 120.300 -0.347 0.000 2.555 215 Y HA 0.493 5.043 4.550 -0.000 0.000 0.259 215 Y C 2.346 177.565 175.900 -1.135 0.000 1.179 215 Y CA -0.849 56.934 58.100 -0.527 0.000 1.230 215 Y CB -0.073 38.196 38.460 -0.318 0.000 1.146 215 Y HN 0.180 nan 8.280 nan 0.000 0.526 216 A N 0.886 123.143 122.820 -0.940 0.000 1.915 216 A HA -0.370 3.950 4.320 -0.000 0.000 0.220 216 A C 2.300 179.565 177.584 -0.532 0.000 1.198 216 A CA 2.404 53.920 52.037 -0.868 0.000 0.647 216 A CB -0.544 18.267 19.000 -0.315 0.000 0.825 216 A HN 0.454 nan 8.150 nan 0.000 0.456 217 K N -0.392 119.816 120.400 -0.321 0.000 2.211 217 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 217 K C 1.250 177.766 176.600 -0.139 0.000 1.047 217 K CA 1.663 57.849 56.287 -0.168 0.000 0.935 217 K CB -0.042 32.392 32.500 -0.110 0.000 0.728 217 K HN 0.669 nan 8.250 nan 0.000 0.452 218 E N -0.284 119.794 120.200 -0.203 0.000 2.481 218 E HA 0.019 4.369 4.350 -0.000 0.000 0.198 218 E C -0.226 176.411 176.600 0.060 0.000 1.027 218 E CA -0.115 56.242 56.400 -0.073 0.000 0.900 218 E CB 0.202 29.875 29.700 -0.046 0.000 0.993 218 E HN 0.075 nan 8.360 nan 0.000 0.482 219 F N 3.475 123.416 119.950 -0.016 0.000 2.459 219 F HA 0.086 4.613 4.527 -0.000 0.000 0.346 219 F C 1.133 176.898 175.800 -0.059 0.000 1.128 219 F CA -1.751 56.224 58.000 -0.042 0.000 1.268 219 F CB 0.100 39.073 39.000 -0.045 0.000 1.161 219 F HN -0.082 nan 8.300 nan 0.000 0.583 220 D N 2.577 123.051 120.400 0.124 0.000 2.358 220 D HA 0.167 4.806 4.640 -0.000 0.000 0.244 220 D C -1.954 174.291 176.300 -0.092 0.000 1.163 220 D CA -1.493 52.503 54.000 -0.007 0.000 0.945 220 D CB 0.155 40.927 40.800 -0.047 0.000 1.152 220 D HN 0.196 nan 8.370 nan 0.000 0.451 221 P HA -0.229 nan 4.420 nan 0.000 0.218 221 P C 1.084 178.073 177.300 -0.518 0.000 1.148 221 P CA 1.666 64.633 63.100 -0.222 0.000 0.822 221 P CB -0.051 31.600 31.700 -0.082 0.000 0.784 222 A N 0.405 122.765 122.820 -0.768 0.000 1.873 222 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 222 A C 2.318 179.583 177.584 -0.532 0.000 1.186 222 A CA 1.356 52.844 52.037 -0.913 0.000 0.616 222 A CB -1.316 16.876 19.000 -1.347 0.000 0.823 222 A HN 0.019 nan 8.150 nan 0.000 0.442 223 I N 0.342 120.643 120.570 -0.448 0.000 2.179 223 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 223 I C 2.522 178.560 176.117 -0.131 0.000 1.088 223 I CA 2.067 63.204 61.300 -0.272 0.000 1.357 223 I CB -1.923 35.856 38.000 -0.369 0.000 1.051 223 I HN 0.263 nan 8.210 nan 0.000 0.409 224 T N 0.197 114.709 114.554 -0.069 0.000 2.720 224 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 224 T C 1.838 176.523 174.700 -0.025 0.000 1.037 224 T CA 1.728 63.846 62.100 0.030 0.000 1.144 224 T CB -0.204 68.685 68.868 0.034 0.000 0.864 224 T HN 0.418 nan 8.240 nan 0.000 0.444 225 E N -0.408 119.742 120.200 -0.083 0.000 2.072 225 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 225 E C 1.997 178.570 176.600 -0.046 0.000 0.985 225 E CA 0.694 57.060 56.400 -0.056 0.000 0.801 225 E CB -0.209 29.456 29.700 -0.058 0.000 0.750 225 E HN 0.579 nan 8.360 nan 0.000 0.452 226 Y N 1.294 121.486 120.300 -0.179 0.000 2.097 226 Y HA -0.240 4.309 4.550 -0.000 0.000 0.282 226 Y C 1.962 177.713 175.900 -0.249 0.000 1.152 226 Y CA 2.029 60.012 58.100 -0.195 0.000 1.136 226 Y CB -0.369 37.975 38.460 -0.193 0.000 0.975 226 Y HN 0.046 nan 8.280 nan 0.000 0.498 227 I N 0.026 120.452 120.570 -0.240 0.000 2.151 227 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 227 I C 2.496 178.414 176.117 -0.331 0.000 1.080 227 I CA 1.953 63.017 61.300 -0.393 0.000 1.339 227 I CB -0.543 37.381 38.000 -0.128 0.000 1.039 227 I HN 0.279 nan 8.210 nan 0.000 0.409 228 Q N 1.251 120.963 119.800 -0.145 0.000 2.135 228 Q HA -0.200 4.139 4.340 -0.000 0.000 0.204 228 Q C 2.176 178.143 176.000 -0.056 0.000 0.981 228 Q CA 1.731 57.519 55.803 -0.024 0.000 0.856 228 Q CB -0.126 28.605 28.738 -0.012 0.000 0.902 228 Q HN 0.375 nan 8.270 nan 0.000 0.425 229 R N -0.620 119.761 120.500 -0.198 0.000 2.148 229 R HA -0.054 4.286 4.340 -0.000 0.000 0.227 229 R C 2.024 178.104 176.300 -0.367 0.000 1.103 229 R CA 1.214 57.175 56.100 -0.232 0.000 0.983 229 R CB -0.020 30.120 30.300 -0.266 0.000 0.874 229 R HN 0.049 nan 8.270 nan 0.000 0.451 230 K N 0.852 120.911 120.400 -0.569 0.000 2.116 230 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 230 K C 1.717 178.101 176.600 -0.360 0.000 1.052 230 K CA 1.186 57.071 56.287 -0.670 0.000 0.952 230 K CB 0.259 32.126 32.500 -1.055 0.000 0.729 230 K HN 0.026 nan 8.250 nan 0.000 0.446 231 K N -0.979 119.241 120.400 -0.300 0.000 2.137 231 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 231 K C -0.248 176.002 176.600 -0.584 0.000 1.052 231 K CA 0.657 56.734 56.287 -0.350 0.000 0.961 231 K CB 0.274 32.591 32.500 -0.306 0.000 0.741 231 K HN -0.026 nan 8.250 nan 0.000 0.452 232 F N 1.552 121.440 119.950 -0.103 0.000 2.453 232 F HA 0.295 4.822 4.527 -0.000 0.000 0.358 232 F C -2.545 173.200 175.800 -0.092 0.000 1.129 232 F CA -2.783 55.173 58.000 -0.073 0.000 1.200 232 F CB 1.105 40.069 39.000 -0.060 0.000 1.431 232 F HN -0.297 nan 8.300 nan 0.000 0.503 233 P HA 0.033 nan 4.420 nan 0.000 0.264 233 P C -1.669 175.640 177.300 0.015 0.000 1.229 233 P CA -0.988 62.100 63.100 -0.020 0.000 0.780 233 P CB 0.471 32.155 31.700 -0.027 0.000 0.808 234 P HA -0.198 nan 4.420 nan 0.000 0.219 234 P C 0.503 177.806 177.300 0.006 0.000 1.146 234 P CA 1.528 64.632 63.100 0.006 0.000 0.808 234 P CB 0.088 31.784 31.700 -0.008 0.000 0.779 235 D N -1.859 118.543 120.400 0.003 0.000 2.340 235 D HA -0.034 4.606 4.640 -0.000 0.000 0.217 235 D C 0.171 176.479 176.300 0.012 0.000 1.081 235 D CA -0.530 53.474 54.000 0.007 0.000 0.842 235 D CB -1.190 39.614 40.800 0.006 0.000 0.934 235 D HN -0.028 nan 8.370 nan 0.000 0.511 236 N N 0.694 119.403 118.700 0.016 0.000 2.725 236 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 236 N C -0.438 175.083 175.510 0.018 0.000 1.031 236 N CA 1.048 54.110 53.050 0.020 0.000 0.720 236 N CB -1.371 37.129 38.487 0.022 0.000 0.930 236 N HN 0.564 nan 8.380 nan 0.000 0.543 237 S N -1.171 114.540 115.700 0.018 0.000 2.738 237 S HA 0.766 5.236 4.470 -0.000 0.000 0.284 237 S C 0.561 175.180 174.600 0.031 0.000 1.146 237 S CA -0.394 57.823 58.200 0.028 0.000 0.997 237 S CB 1.984 65.207 63.200 0.039 0.000 1.081 237 S HN 0.431 nan 8.310 nan 0.000 0.553 238 A N 1.475 124.323 122.820 0.046 0.000 2.425 238 A HA 0.587 4.907 4.320 -0.000 0.000 0.249 238 A C -2.301 175.337 177.584 0.090 0.000 1.084 238 A CA -1.202 50.865 52.037 0.050 0.000 0.781 238 A CB -1.089 17.939 19.000 0.047 0.000 1.019 238 A HN 0.670 nan 8.150 nan 0.000 0.490 239 P HA 0.233 nan 4.420 nan 0.000 0.273 239 P C -0.824 176.637 177.300 0.268 0.000 1.250 239 P CA -0.036 63.111 63.100 0.079 0.000 0.793 239 P CB 0.217 31.898 31.700 -0.033 0.000 1.011 240 Y N -0.410 119.910 120.300 0.032 0.000 2.320 240 Y HA 0.480 5.030 4.550 -0.000 0.000 0.324 240 Y C 1.389 177.400 175.900 0.186 0.000 1.190 240 Y CA -0.665 57.517 58.100 0.136 0.000 1.215 240 Y CB 0.212 38.811 38.460 0.233 0.000 1.221 240 Y HN 0.352 nan 8.280 nan 0.000 0.486 241 G N 0.800 109.728 108.800 0.212 0.000 2.476 241 G HA2 0.526 4.485 3.960 -0.000 0.000 0.269 241 G HA3 0.526 4.485 3.960 -0.000 0.000 0.269 241 G C -0.976 173.914 174.900 -0.016 0.000 1.195 241 G CA -0.337 44.820 45.100 0.095 0.000 0.843 241 G HN 0.789 nan 8.290 nan 0.000 0.545 242 A N 1.690 124.424 122.820 -0.143 0.000 2.325 242 A HA 0.923 5.243 4.320 -0.000 0.000 0.333 242 A C -0.045 177.439 177.584 -0.167 0.000 1.155 242 A CA -0.740 51.061 52.037 -0.393 0.000 0.814 242 A CB 1.243 19.981 19.000 -0.436 0.000 1.206 242 A HN 0.553 nan 8.150 nan 0.000 0.482 243 R N 0.426 120.853 120.500 -0.122 0.000 2.522 243 R HA 0.307 4.647 4.340 -0.000 0.000 0.273 243 R C -2.414 173.974 176.300 0.146 0.000 1.133 243 R CA -0.385 55.722 56.100 0.012 0.000 0.969 243 R CB 1.369 31.678 30.300 0.016 0.000 1.235 243 R HN 0.803 nan 8.270 nan 0.000 0.433 244 Y N 2.630 122.935 120.300 0.009 0.000 2.379 244 Y HA 0.163 4.713 4.550 -0.000 0.000 0.342 244 Y C 0.540 176.484 175.900 0.074 0.000 1.126 244 Y CA -0.397 57.748 58.100 0.075 0.000 1.310 244 Y CB 0.828 39.329 38.460 0.070 0.000 1.115 244 Y HN 0.344 nan 8.280 nan 0.000 0.505 245 V N 3.232 123.073 119.914 -0.121 0.000 2.295 245 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 245 V C 1.807 177.786 176.094 -0.191 0.000 1.049 245 V CA 2.580 64.807 62.300 -0.121 0.000 1.024 245 V CB -0.856 30.904 31.823 -0.105 0.000 0.648 245 V HN 1.186 nan 8.190 nan 0.000 0.447 246 G N -1.081 107.454 108.800 -0.442 0.000 2.192 246 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.193 246 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.193 246 G C 0.246 175.059 174.900 -0.145 0.000 0.999 246 G CA 0.107 45.035 45.100 -0.287 0.000 0.659 246 G HN 0.502 nan 8.290 nan 0.000 0.503 247 S N 0.390 115.988 115.700 -0.170 0.000 2.659 247 S HA 0.536 5.005 4.470 -0.000 0.000 0.312 247 S C 1.043 175.528 174.600 -0.193 0.000 1.114 247 S CA 0.147 58.277 58.200 -0.118 0.000 1.063 247 S CB 1.437 64.585 63.200 -0.087 0.000 0.996 247 S HN 0.416 nan 8.310 nan 0.000 0.478 248 M N 3.866 123.356 119.600 -0.184 0.000 2.088 248 M HA -0.153 4.327 4.480 -0.000 0.000 0.256 248 M C 1.372 177.404 176.300 -0.446 0.000 1.071 248 M CA 2.244 57.336 55.300 -0.347 0.000 1.097 248 M CB -0.323 32.146 32.600 -0.219 0.000 1.315 248 M HN 0.572 nan 8.290 nan 0.000 0.406 249 V N 0.760 120.464 119.914 -0.349 0.000 2.392 249 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 249 V C 2.656 178.537 176.094 -0.355 0.000 1.059 249 V CA 2.009 64.037 62.300 -0.452 0.000 1.051 249 V CB -1.628 29.989 31.823 -0.344 0.000 0.658 249 V HN 0.689 nan 8.190 nan 0.000 0.455 250 A N -0.354 122.328 122.820 -0.230 0.000 1.872 250 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 250 A C 2.063 179.565 177.584 -0.137 0.000 1.187 250 A CA 1.705 53.666 52.037 -0.126 0.000 0.614 250 A CB -0.526 18.417 19.000 -0.096 0.000 0.826 250 A HN 0.526 nan 8.150 nan 0.000 0.442 251 D N -0.047 120.210 120.400 -0.239 0.000 2.084 251 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 251 D C 2.152 178.282 176.300 -0.283 0.000 0.990 251 D CA 1.657 55.520 54.000 -0.228 0.000 0.826 251 D CB -0.446 40.191 40.800 -0.272 0.000 0.971 251 D HN 0.200 nan 8.370 nan 0.000 0.453 252 V N 0.854 120.466 119.914 -0.503 0.000 2.343 252 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 252 V C 2.362 178.341 176.094 -0.192 0.000 1.051 252 V CA 1.763 63.831 62.300 -0.387 0.000 1.036 252 V CB -0.679 30.854 31.823 -0.484 0.000 0.654 252 V HN 0.231 nan 8.190 nan 0.000 0.451 253 H N 0.531 119.447 119.070 -0.257 0.000 2.387 253 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 253 H C 2.448 177.779 175.328 0.004 0.000 1.090 253 H CA 2.083 58.099 56.048 -0.054 0.000 1.332 253 H CB -0.117 29.646 29.762 0.002 0.000 1.386 253 H HN 0.209 nan 8.280 nan 0.000 0.516 254 R N -0.345 120.093 120.500 -0.103 0.000 2.092 254 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 254 R C 1.619 177.901 176.300 -0.030 0.000 1.119 254 R CA 1.727 57.780 56.100 -0.078 0.000 0.970 254 R CB -0.227 30.065 30.300 -0.013 0.000 0.864 254 R HN 0.403 nan 8.270 nan 0.000 0.440 255 T N 2.060 116.603 114.554 -0.018 0.000 2.708 255 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 255 T C 1.768 176.464 174.700 -0.006 0.000 1.037 255 T CA 1.245 63.365 62.100 0.034 0.000 1.146 255 T CB -0.312 68.594 68.868 0.063 0.000 0.865 255 T HN 0.183 nan 8.240 nan 0.000 0.435 256 L N 1.374 122.564 121.223 -0.054 0.000 2.042 256 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 256 L C 2.316 179.135 176.870 -0.086 0.000 1.076 256 L CA 1.647 56.453 54.840 -0.056 0.000 0.749 256 L CB -0.557 41.482 42.059 -0.033 0.000 0.893 256 L HN 0.101 nan 8.230 nan 0.000 0.432 257 V N -1.901 117.919 119.914 -0.156 0.000 2.446 257 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 257 V C 1.939 178.053 176.094 0.032 0.000 1.039 257 V CA 1.510 63.748 62.300 -0.102 0.000 1.045 257 V CB -0.638 31.064 31.823 -0.201 0.000 0.681 257 V HN 0.531 nan 8.190 nan 0.000 0.459 258 Y N 0.802 121.044 120.300 -0.097 0.000 2.458 258 Y HA 0.516 5.066 4.550 -0.000 0.000 0.254 258 Y C 1.151 177.021 175.900 -0.050 0.000 1.120 258 Y CA 0.195 58.256 58.100 -0.064 0.000 1.282 258 Y CB 0.451 38.877 38.460 -0.057 0.000 1.109 258 Y HN 0.312 nan 8.280 nan 0.000 0.526 259 G N 0.113 108.894 108.800 -0.032 0.000 2.733 259 G HA2 0.361 4.321 3.960 -0.000 0.000 0.686 259 G HA3 0.361 4.321 3.960 -0.000 0.000 0.686 259 G C 0.022 174.921 174.900 -0.002 0.000 1.373 259 G CA -0.385 44.677 45.100 -0.063 0.000 0.838 259 G HN 1.251 nan 8.290 nan 0.000 0.588 260 G N -0.742 108.083 108.800 0.042 0.000 2.250 260 G HA2 0.514 4.474 3.960 -0.000 0.000 0.252 260 G HA3 0.514 4.474 3.960 -0.000 0.000 0.252 260 G C -0.918 174.101 174.900 0.198 0.000 1.325 260 G CA 0.061 45.235 45.100 0.123 0.000 1.091 260 G HN 2.198 nan 8.290 nan 0.000 0.476 261 I N -0.407 120.330 120.570 0.280 0.000 2.656 261 I HA 0.752 4.922 4.170 -0.000 0.000 0.292 261 I C -1.613 174.698 176.117 0.323 0.000 1.144 261 I CA -1.211 60.255 61.300 0.277 0.000 1.038 261 I CB 1.844 40.015 38.000 0.285 0.000 1.244 261 I HN 0.748 nan 8.210 nan 0.000 0.420 262 F N 8.286 128.321 119.950 0.142 0.000 2.495 262 F HA 0.784 5.311 4.527 -0.000 0.000 0.327 262 F C -1.378 174.503 175.800 0.135 0.000 1.103 262 F CA -0.635 57.458 58.000 0.154 0.000 0.949 262 F CB 1.704 40.776 39.000 0.119 0.000 1.142 262 F HN 0.293 nan 8.300 nan 0.000 0.457 263 M N 6.497 125.651 119.600 -0.743 0.000 2.378 263 M HA 0.302 4.782 4.480 -0.000 0.000 0.289 263 M C -2.024 173.900 176.300 -0.627 0.000 1.136 263 M CA -0.664 54.312 55.300 -0.539 0.000 0.917 263 M CB 2.622 35.051 32.600 -0.286 0.000 1.669 263 M HN 0.637 nan 8.290 nan 0.000 0.461 264 Y N 3.838 123.893 120.300 -0.409 0.000 2.520 264 Y HA 0.407 4.957 4.550 -0.000 0.000 0.339 264 Y C -2.727 173.103 175.900 -0.116 0.000 1.113 264 Y CA -1.809 56.171 58.100 -0.199 0.000 1.255 264 Y CB 1.025 39.451 38.460 -0.057 0.000 1.099 264 Y HN 0.321 nan 8.280 nan 0.000 0.628 265 P HA 0.386 nan 4.420 nan 0.000 0.278 265 P C -0.291 177.027 177.300 0.030 0.000 1.258 265 P CA -0.255 62.825 63.100 -0.034 0.000 0.811 265 P CB 1.499 33.122 31.700 -0.129 0.000 1.063 266 A N 1.940 124.789 122.820 0.048 0.000 2.386 266 A HA 0.430 4.750 4.320 -0.000 0.000 0.246 266 A C 0.530 178.137 177.584 0.038 0.000 1.089 266 A CA 0.456 52.525 52.037 0.053 0.000 0.790 266 A CB -0.832 18.195 19.000 0.044 0.000 1.042 266 A HN 0.898 nan 8.150 nan 0.000 0.497 267 N N -1.396 117.311 118.700 0.012 0.000 3.465 267 N HA 0.127 4.867 4.740 -0.000 0.000 0.332 267 N C 0.107 175.598 175.510 -0.032 0.000 1.492 267 N CA -0.470 52.577 53.050 -0.005 0.000 0.867 267 N CB 0.287 38.754 38.487 -0.034 0.000 1.899 267 N HN 0.273 nan 8.380 nan 0.000 0.502 268 K N -0.652 119.721 120.400 -0.045 0.000 2.211 268 K HA -0.070 4.249 4.320 -0.000 0.000 0.204 268 K C 0.101 176.680 176.600 -0.034 0.000 1.047 268 K CA 0.833 57.105 56.287 -0.025 0.000 0.935 268 K CB -0.172 32.325 32.500 -0.006 0.000 0.728 268 K HN 0.297 nan 8.250 nan 0.000 0.452 269 K N 2.386 122.727 120.400 -0.098 0.000 2.243 269 K HA -0.013 4.307 4.320 -0.000 0.000 0.232 269 K C -0.893 175.702 176.600 -0.009 0.000 1.237 269 K CA 0.329 56.575 56.287 -0.069 0.000 1.161 269 K CB -0.885 31.500 32.500 -0.193 0.000 1.505 269 K HN 0.164 nan 8.250 nan 0.000 0.271 270 S N 2.765 118.467 115.700 0.004 0.000 3.098 270 S HA -0.087 4.383 4.470 -0.000 0.000 0.854 270 S C -2.205 172.405 174.600 0.017 0.000 1.004 270 S CA -0.384 57.824 58.200 0.014 0.000 1.292 270 S CB 0.111 63.322 63.200 0.017 0.000 0.932 270 S HN 0.481 nan 8.310 nan 0.000 0.283 271 P HA 0.074 nan 4.420 nan 0.000 0.234 271 P C 0.483 177.796 177.300 0.021 0.000 1.167 271 P CA 0.763 63.874 63.100 0.019 0.000 0.763 271 P CB 0.081 31.791 31.700 0.017 0.000 0.835 272 K N -1.080 119.332 120.400 0.019 0.000 2.373 272 K HA 0.416 4.736 4.320 -0.000 0.000 0.202 272 K C 0.926 177.539 176.600 0.021 0.000 1.025 272 K CA 0.167 56.462 56.287 0.014 0.000 1.115 272 K CB 0.077 32.580 32.500 0.005 0.000 0.858 272 K HN 0.045 nan 8.250 nan 0.000 0.525 273 G N 1.162 109.990 108.800 0.047 0.000 2.760 273 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 273 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 273 G C 0.103 175.019 174.900 0.027 0.000 1.359 273 G CA 0.035 45.190 45.100 0.092 0.000 0.861 273 G HN 0.183 nan 8.290 nan 0.000 0.541 274 K N -1.070 119.279 120.400 -0.085 0.000 2.329 274 K HA 0.310 4.630 4.320 -0.000 0.000 0.198 274 K C 1.269 177.737 176.600 -0.219 0.000 1.085 274 K CA -0.151 56.012 56.287 -0.206 0.000 0.961 274 K CB -0.039 32.199 32.500 -0.436 0.000 0.971 274 K HN 0.495 nan 8.250 nan 0.000 0.502 275 L N 3.325 124.380 121.223 -0.281 0.000 2.456 275 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 275 L C 0.221 177.019 176.870 -0.121 0.000 1.189 275 L CA -0.369 54.370 54.840 -0.168 0.000 0.846 275 L CB 0.278 42.269 42.059 -0.113 0.000 1.111 275 L HN 0.077 nan 8.230 nan 0.000 0.475 276 R N 1.133 121.543 120.500 -0.149 0.000 2.539 276 R HA 0.119 4.459 4.340 -0.000 0.000 0.275 276 R C 0.674 176.800 176.300 -0.288 0.000 1.077 276 R CA -0.399 55.536 56.100 -0.273 0.000 1.097 276 R CB 0.619 30.581 30.300 -0.564 0.000 1.018 276 R HN 0.471 nan 8.270 nan 0.000 0.483 277 L N 2.906 123.975 121.223 -0.258 0.000 2.007 277 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 277 L C 1.489 178.260 176.870 -0.165 0.000 1.073 277 L CA 1.689 56.431 54.840 -0.164 0.000 0.744 277 L CB -0.467 41.532 42.059 -0.100 0.000 0.898 277 L HN 0.686 nan 8.230 nan 0.000 0.435 278 L N -1.008 120.076 121.223 -0.231 0.000 2.017 278 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 278 L C 2.064 178.940 176.870 0.010 0.000 1.073 278 L CA 1.756 56.558 54.840 -0.063 0.000 0.745 278 L CB -0.781 41.288 42.059 0.017 0.000 0.894 278 L HN 0.505 nan 8.230 nan 0.000 0.432 279 Y N -2.634 117.695 120.300 0.047 0.000 2.555 279 Y HA 0.364 4.913 4.550 -0.000 0.000 0.259 279 Y C 1.362 177.276 175.900 0.024 0.000 1.179 279 Y CA -0.496 57.628 58.100 0.039 0.000 1.230 279 Y CB -0.268 38.204 38.460 0.020 0.000 1.146 279 Y HN 0.118 nan 8.280 nan 0.000 0.526 280 E N -0.826 119.367 120.200 -0.013 0.000 3.701 280 E HA 0.065 4.415 4.350 -0.000 0.000 0.206 280 E C 1.414 178.003 176.600 -0.018 0.000 1.229 280 E CA 0.620 57.023 56.400 0.005 0.000 1.573 280 E CB -0.349 29.347 29.700 -0.007 0.000 1.449 280 E HN 0.297 nan 8.360 nan 0.000 0.618 281 C N 1.643 120.921 119.300 -0.037 0.000 2.436 281 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 281 C C 2.437 177.439 174.990 0.020 0.000 1.241 281 C CA 1.231 60.249 59.018 -0.000 0.000 1.721 281 C CB -1.247 26.487 27.740 -0.010 0.000 2.043 281 C HN 0.449 nan 8.230 nan 0.000 0.472 282 N N 1.007 119.717 118.700 0.017 0.000 2.025 282 N HA -0.122 4.618 4.740 -0.000 0.000 0.194 282 N C -0.994 174.549 175.510 0.055 0.000 1.044 282 N CA 1.539 54.621 53.050 0.053 0.000 0.851 282 N CB -0.903 37.627 38.487 0.073 0.000 1.036 282 N HN 0.390 nan 8.380 nan 0.000 0.422 283 P HA -0.166 nan 4.420 nan 0.000 0.216 283 P C 1.116 178.441 177.300 0.041 0.000 1.153 283 P CA 1.326 64.406 63.100 -0.033 0.000 0.858 283 P CB 0.096 31.751 31.700 -0.075 0.000 0.789 284 M N -1.774 117.846 119.600 0.033 0.000 2.254 284 M HA 0.016 4.496 4.480 -0.000 0.000 0.265 284 M C 2.050 178.392 176.300 0.070 0.000 1.066 284 M CA 1.384 56.707 55.300 0.039 0.000 1.123 284 M CB -1.709 30.872 32.600 -0.031 0.000 1.388 284 M HN -0.108 nan 8.290 nan 0.000 0.425 285 A N -0.771 122.096 122.820 0.079 0.000 1.897 285 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 285 A C 2.131 179.766 177.584 0.084 0.000 1.181 285 A CA 1.050 53.131 52.037 0.073 0.000 0.620 285 A CB -0.999 18.041 19.000 0.068 0.000 0.821 285 A HN 0.447 nan 8.150 nan 0.000 0.443 286 Y N 0.675 120.975 120.300 -0.001 0.000 2.145 286 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 286 Y C 2.399 178.297 175.900 -0.002 0.000 1.145 286 Y CA 2.047 60.143 58.100 -0.006 0.000 1.148 286 Y CB -0.310 38.135 38.460 -0.026 0.000 0.981 286 Y HN 0.070 nan 8.280 nan 0.000 0.507 287 V N 0.059 120.103 119.914 0.216 0.000 2.332 287 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 287 V C 2.445 178.566 176.094 0.045 0.000 1.055 287 V CA 2.012 64.394 62.300 0.136 0.000 1.038 287 V CB -0.655 31.269 31.823 0.169 0.000 0.651 287 V HN 0.437 nan 8.190 nan 0.000 0.450 288 M N -0.489 119.137 119.600 0.043 0.000 2.067 288 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 288 M C 2.252 178.537 176.300 -0.025 0.000 1.069 288 M CA 1.770 57.081 55.300 0.017 0.000 1.117 288 M CB -1.170 31.448 32.600 0.031 0.000 1.334 288 M HN 0.449 nan 8.290 nan 0.000 0.407 289 E N -0.315 119.848 120.200 -0.062 0.000 2.077 289 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 289 E C 1.951 178.476 176.600 -0.125 0.000 0.989 289 E CA 0.831 57.173 56.400 -0.097 0.000 0.800 289 E CB -0.079 29.542 29.700 -0.130 0.000 0.746 289 E HN 0.332 nan 8.360 nan 0.000 0.452 290 K N 0.247 120.539 120.400 -0.180 0.000 2.280 290 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 290 K C 1.719 178.275 176.600 -0.072 0.000 1.047 290 K CA 0.796 56.991 56.287 -0.154 0.000 0.942 290 K CB -0.032 32.362 32.500 -0.176 0.000 0.739 290 K HN 0.066 nan 8.250 nan 0.000 0.457 291 A N -0.062 122.729 122.820 -0.049 0.000 2.218 291 A HA 0.279 4.599 4.320 -0.000 0.000 0.209 291 A C 1.157 178.725 177.584 -0.028 0.000 1.168 291 A CA 0.876 52.896 52.037 -0.029 0.000 0.804 291 A CB 0.028 19.020 19.000 -0.012 0.000 0.834 291 A HN 0.317 nan 8.150 nan 0.000 0.482 292 G N -1.995 106.784 108.800 -0.035 0.000 2.164 292 G HA2 0.144 4.104 3.960 -0.000 0.000 0.212 292 G HA3 0.144 4.104 3.960 -0.000 0.000 0.212 292 G C 0.485 175.374 174.900 -0.018 0.000 1.031 292 G CA 0.201 45.285 45.100 -0.028 0.000 0.730 292 G HN 1.352 nan 8.290 nan 0.000 0.501 293 G N -1.287 107.503 108.800 -0.016 0.000 3.175 293 G HA2 0.886 4.846 3.960 -0.000 0.000 0.255 293 G HA3 0.886 4.846 3.960 -0.000 0.000 0.255 293 G C -0.490 174.407 174.900 -0.006 0.000 1.352 293 G CA -1.037 44.062 45.100 -0.003 0.000 1.037 293 G HN 0.718 nan 8.290 nan 0.000 0.556 294 L N -0.802 120.424 121.223 0.004 0.000 2.333 294 L HA 0.811 5.151 4.340 -0.000 0.000 0.263 294 L C -0.303 176.571 176.870 0.007 0.000 1.014 294 L CA -1.187 53.651 54.840 -0.004 0.000 0.820 294 L CB 2.495 44.548 42.059 -0.011 0.000 1.352 294 L HN 0.679 nan 8.230 nan 0.000 0.421 295 A N 0.656 123.475 122.820 -0.000 0.000 2.476 295 A HA 0.679 4.999 4.320 -0.000 0.000 0.280 295 A C -0.736 176.839 177.584 -0.015 0.000 1.081 295 A CA -0.359 51.684 52.037 0.010 0.000 0.753 295 A CB 1.703 20.719 19.000 0.027 0.000 1.248 295 A HN 0.600 nan 8.150 nan 0.000 0.424 296 T N -0.072 114.458 114.554 -0.039 0.000 2.887 296 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 296 T C 1.096 175.733 174.700 -0.105 0.000 1.087 296 T CA 0.499 62.551 62.100 -0.079 0.000 1.009 296 T CB 1.559 70.356 68.868 -0.117 0.000 1.203 296 T HN 1.157 nan 8.240 nan 0.000 0.518 297 T N -1.003 113.470 114.554 -0.134 0.000 3.086 297 T HA 0.453 4.803 4.350 -0.000 0.000 0.250 297 T C 1.541 176.062 174.700 -0.299 0.000 1.074 297 T CA 0.993 63.004 62.100 -0.149 0.000 0.988 297 T CB -0.021 68.786 68.868 -0.102 0.000 0.988 297 T HN 1.475 nan 8.240 nan 0.000 0.530 298 G N 1.673 110.222 108.800 -0.419 0.000 2.349 298 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.213 298 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.213 298 G C 0.939 175.493 174.900 -0.575 0.000 1.044 298 G CA 0.255 44.833 45.100 -0.872 0.000 0.633 298 G HN 0.530 nan 8.290 nan 0.000 0.506 299 K N 0.711 120.917 120.400 -0.323 0.000 2.240 299 K HA 0.311 4.631 4.320 -0.000 0.000 0.202 299 K C 1.065 177.598 176.600 -0.111 0.000 1.053 299 K CA 1.072 57.258 56.287 -0.167 0.000 0.973 299 K CB 0.176 32.615 32.500 -0.103 0.000 0.924 299 K HN 0.657 nan 8.250 nan 0.000 0.477 300 E N 0.375 120.514 120.200 -0.102 0.000 2.378 300 E HA 0.564 4.914 4.350 -0.000 0.000 0.265 300 E C -1.354 175.208 176.600 -0.063 0.000 0.932 300 E CA -1.179 55.181 56.400 -0.066 0.000 0.795 300 E CB 1.614 31.287 29.700 -0.045 0.000 1.296 300 E HN -0.013 nan 8.360 nan 0.000 0.438 301 A N 1.369 124.165 122.820 -0.040 0.000 2.409 301 A HA 0.287 4.607 4.320 -0.000 0.000 0.267 301 A C 1.141 178.716 177.584 -0.015 0.000 1.127 301 A CA -0.517 51.504 52.037 -0.028 0.000 0.795 301 A CB 0.489 19.479 19.000 -0.016 0.000 1.061 301 A HN 0.486 nan 8.150 nan 0.000 0.502 302 V N 3.600 123.508 119.914 -0.010 0.000 2.324 302 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 302 V C 2.297 178.406 176.094 0.024 0.000 1.060 302 V CA 2.338 64.641 62.300 0.004 0.000 1.042 302 V CB -0.943 30.889 31.823 0.014 0.000 0.650 302 V HN 0.853 nan 8.190 nan 0.000 0.450 303 L N -0.124 121.121 121.223 0.038 0.000 2.450 303 L HA -0.120 4.219 4.340 -0.000 0.000 0.224 303 L C 1.688 178.594 176.870 0.059 0.000 1.149 303 L CA 0.968 55.848 54.840 0.067 0.000 0.816 303 L CB -0.492 41.616 42.059 0.081 0.000 0.932 303 L HN 0.397 nan 8.230 nan 0.000 0.449 304 D N -0.273 120.146 120.400 0.032 0.000 2.360 304 D HA 0.193 4.833 4.640 -0.000 0.000 0.210 304 D C 0.870 177.178 176.300 0.015 0.000 1.047 304 D CA 0.148 54.163 54.000 0.024 0.000 0.854 304 D CB 0.551 41.359 40.800 0.012 0.000 0.936 304 D HN 0.236 nan 8.370 nan 0.000 0.514 305 I N 1.628 122.204 120.570 0.011 0.000 2.618 305 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 305 I C 0.329 176.446 176.117 0.000 0.000 1.146 305 I CA -0.079 61.222 61.300 0.001 0.000 1.425 305 I CB 1.067 39.064 38.000 -0.005 0.000 1.383 305 I HN -0.353 nan 8.210 nan 0.000 0.562 306 V N 8.806 128.715 119.914 -0.009 0.000 2.368 306 V HA 0.191 4.311 4.120 -0.000 0.000 0.266 306 V C -1.886 174.192 176.094 -0.026 0.000 1.045 306 V CA -1.493 60.797 62.300 -0.018 0.000 0.899 306 V CB 0.551 32.363 31.823 -0.018 0.000 1.006 306 V HN 0.620 nan 8.190 nan 0.000 0.470 307 P HA 0.190 nan 4.420 nan 0.000 0.269 307 P C 0.609 177.882 177.300 -0.045 0.000 1.215 307 P CA 0.167 63.241 63.100 -0.044 0.000 0.780 307 P CB 0.697 32.362 31.700 -0.059 0.000 0.898 308 T N -1.062 113.468 114.554 -0.039 0.000 2.955 308 T HA 0.137 4.487 4.350 -0.000 0.000 0.251 308 T C -0.184 174.495 174.700 -0.035 0.000 1.002 308 T CA 0.441 62.521 62.100 -0.033 0.000 0.970 308 T CB 0.034 68.889 68.868 -0.022 0.000 1.091 308 T HN 0.501 nan 8.240 nan 0.000 0.495 309 D N -0.289 120.085 120.400 -0.043 0.000 2.661 309 D HA 0.329 4.969 4.640 -0.000 0.000 0.228 309 D C 0.970 177.217 176.300 -0.090 0.000 1.210 309 D CA -0.640 53.330 54.000 -0.049 0.000 0.826 309 D CB 1.319 42.110 40.800 -0.016 0.000 1.542 309 D HN 0.088 nan 8.370 nan 0.000 0.447 310 I N -0.403 120.072 120.570 -0.158 0.000 2.676 310 I HA 0.046 4.216 4.170 -0.000 0.000 0.259 310 I C 0.442 176.369 176.117 -0.317 0.000 1.194 310 I CA 0.785 61.934 61.300 -0.251 0.000 1.473 310 I CB -0.079 37.723 38.000 -0.329 0.000 1.096 310 I HN 0.279 nan 8.210 nan 0.000 0.443 311 H N 2.113 121.208 119.070 0.043 0.000 2.472 311 H HA 0.317 4.873 4.556 -0.000 0.000 0.287 311 H C -0.047 175.263 175.328 -0.031 0.000 1.112 311 H CA -0.330 55.742 56.048 0.040 0.000 1.021 311 H CB -0.147 29.666 29.762 0.085 0.000 1.635 311 H HN 0.532 nan 8.280 nan 0.000 0.559 312 Q N 1.707 121.504 119.800 -0.005 0.000 2.313 312 Q HA 0.153 4.493 4.340 -0.000 0.000 0.266 312 Q C -0.232 175.735 176.000 -0.055 0.000 0.989 312 Q CA -0.285 55.505 55.803 -0.023 0.000 0.890 312 Q CB 0.891 29.604 28.738 -0.041 0.000 1.200 312 Q HN 0.340 nan 8.270 nan 0.000 0.396 313 R N 1.616 122.095 120.500 -0.034 0.000 2.553 313 R HA 0.805 5.145 4.340 -0.000 0.000 0.263 313 R C -1.044 175.231 176.300 -0.041 0.000 1.066 313 R CA -0.378 55.693 56.100 -0.049 0.000 1.135 313 R CB 1.511 31.792 30.300 -0.031 0.000 1.148 313 R HN 0.708 nan 8.270 nan 0.000 0.558 314 A N 1.524 124.320 122.820 -0.040 0.000 2.577 314 A HA 0.495 4.815 4.320 -0.000 0.000 0.297 314 A C -2.785 174.798 177.584 -0.002 0.000 1.060 314 A CA -1.496 50.528 52.037 -0.022 0.000 0.697 314 A CB 1.783 20.766 19.000 -0.029 0.000 1.281 314 A HN 0.374 nan 8.150 nan 0.000 0.402 315 P HA 0.620 nan 4.420 nan 0.000 0.274 315 P C -0.722 176.589 177.300 0.019 0.000 1.231 315 P CA -0.090 63.030 63.100 0.033 0.000 0.790 315 P CB 0.801 32.505 31.700 0.005 0.000 0.951 316 I N 1.658 122.255 120.570 0.044 0.000 2.775 316 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 316 I C -1.749 174.379 176.117 0.017 0.000 1.287 316 I CA -0.785 60.540 61.300 0.041 0.000 1.029 316 I CB 1.476 39.538 38.000 0.104 0.000 1.282 316 I HN 0.097 nan 8.210 nan 0.000 0.426 317 I N 7.800 128.365 120.570 -0.008 0.000 2.499 317 I HA 0.530 4.700 4.170 -0.000 0.000 0.288 317 I C -1.227 174.911 176.117 0.035 0.000 1.048 317 I CA -0.278 61.004 61.300 -0.029 0.000 1.062 317 I CB 1.850 39.782 38.000 -0.112 0.000 1.238 317 I HN 0.379 nan 8.210 nan 0.000 0.426 318 L N 3.959 125.250 121.223 0.113 0.000 2.479 318 L HA 1.171 5.510 4.340 -0.000 0.000 0.255 318 L C 0.014 176.964 176.870 0.134 0.000 1.026 318 L CA -0.424 54.487 54.840 0.119 0.000 0.842 318 L CB 1.501 43.651 42.059 0.151 0.000 1.444 318 L HN 0.801 nan 8.230 nan 0.000 0.409 319 G N -0.762 108.094 108.800 0.093 0.000 2.291 319 G HA2 0.187 4.147 3.960 -0.000 0.000 0.249 319 G HA3 0.187 4.147 3.960 -0.000 0.000 0.249 319 G C -1.157 173.780 174.900 0.062 0.000 1.340 319 G CA -0.397 44.759 45.100 0.093 0.000 1.017 319 G HN 0.801 nan 8.290 nan 0.000 0.470 320 S N 3.153 118.894 115.700 0.067 0.000 2.552 320 S HA 0.325 4.795 4.470 -0.000 0.000 0.289 320 S C -0.600 174.029 174.600 0.047 0.000 1.304 320 S CA 0.098 58.327 58.200 0.047 0.000 1.063 320 S CB 1.589 64.819 63.200 0.051 0.000 0.848 320 S HN 0.538 nan 8.310 nan 0.000 0.499 321 P HA -0.195 nan 4.420 nan 0.000 0.213 321 P C 0.965 178.286 177.300 0.034 0.000 1.170 321 P CA 1.392 64.505 63.100 0.022 0.000 0.902 321 P CB 0.133 31.839 31.700 0.011 0.000 0.789 322 E N -0.525 119.702 120.200 0.045 0.000 2.209 322 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 322 E C 1.748 178.404 176.600 0.093 0.000 0.993 322 E CA 1.000 57.436 56.400 0.061 0.000 0.819 322 E CB -0.327 29.411 29.700 0.062 0.000 0.745 322 E HN 0.358 nan 8.360 nan 0.000 0.477 323 D N -0.053 120.419 120.400 0.120 0.000 2.162 323 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 323 D C 2.066 178.407 176.300 0.068 0.000 0.964 323 D CA 0.651 54.760 54.000 0.182 0.000 0.847 323 D CB 0.123 41.086 40.800 0.273 0.000 0.988 323 D HN 0.036 nan 8.370 nan 0.000 0.480 324 V N 1.742 121.671 119.914 0.025 0.000 2.515 324 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 324 V C 2.713 178.775 176.094 -0.052 0.000 1.058 324 V CA 2.045 64.318 62.300 -0.046 0.000 1.064 324 V CB -0.841 30.968 31.823 -0.023 0.000 0.675 324 V HN 0.330 nan 8.190 nan 0.000 0.461 325 T N -1.493 113.056 114.554 -0.009 0.000 2.812 325 T HA -0.226 4.124 4.350 -0.000 0.000 0.264 325 T C 1.750 176.457 174.700 0.012 0.000 1.042 325 T CA 1.493 63.593 62.100 0.000 0.000 1.140 325 T CB -0.311 68.566 68.868 0.015 0.000 0.870 325 T HN 0.574 nan 8.240 nan 0.000 0.445 326 E N 0.691 120.913 120.200 0.035 0.000 2.070 326 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 326 E C 2.109 178.736 176.600 0.044 0.000 1.004 326 E CA 1.262 57.707 56.400 0.075 0.000 0.805 326 E CB -0.253 29.546 29.700 0.165 0.000 0.744 326 E HN 0.447 nan 8.360 nan 0.000 0.451 327 L N 0.704 121.861 121.223 -0.109 0.000 2.093 327 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 327 L C 2.112 179.006 176.870 0.039 0.000 1.085 327 L CA 1.382 56.099 54.840 -0.205 0.000 0.755 327 L CB -0.361 41.349 42.059 -0.581 0.000 0.904 327 L HN 0.228 nan 8.230 nan 0.000 0.435 328 L N -0.502 120.732 121.223 0.018 0.000 2.127 328 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 328 L C 2.517 179.449 176.870 0.104 0.000 1.089 328 L CA 1.526 56.400 54.840 0.056 0.000 0.757 328 L CB -0.495 41.556 42.059 -0.014 0.000 0.899 328 L HN 0.410 nan 8.230 nan 0.000 0.434 329 E N 0.172 120.416 120.200 0.074 0.000 2.028 329 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 329 E C 2.270 178.930 176.600 0.100 0.000 0.988 329 E CA 1.176 57.621 56.400 0.075 0.000 0.799 329 E CB -0.108 29.626 29.700 0.057 0.000 0.755 329 E HN 0.464 nan 8.360 nan 0.000 0.447 330 I N 0.401 121.026 120.570 0.091 0.000 2.335 330 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 330 I C 2.089 178.247 176.117 0.069 0.000 1.129 330 I CA 1.158 62.509 61.300 0.086 0.000 1.402 330 I CB -0.265 37.742 38.000 0.011 0.000 1.069 330 I HN 0.135 nan 8.210 nan 0.000 0.424 331 Y N 1.193 121.494 120.300 0.002 0.000 2.200 331 Y HA -0.257 4.293 4.550 -0.000 0.000 0.290 331 Y C 2.762 178.692 175.900 0.051 0.000 1.137 331 Y CA 1.628 59.721 58.100 -0.011 0.000 1.163 331 Y CB -0.274 38.154 38.460 -0.053 0.000 0.988 331 Y HN 0.188 nan 8.280 nan 0.000 0.518 332 Q N -0.072 119.846 119.800 0.197 0.000 2.079 332 Q HA -0.233 4.107 4.340 -0.000 0.000 0.200 332 Q C 2.291 178.355 176.000 0.106 0.000 0.974 332 Q CA 1.586 57.465 55.803 0.128 0.000 0.840 332 Q CB -0.224 28.564 28.738 0.083 0.000 0.898 332 Q HN 0.396 nan 8.270 nan 0.000 0.430 333 K N 0.676 121.144 120.400 0.114 0.000 2.074 333 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 333 K C 0.687 177.273 176.600 -0.024 0.000 1.048 333 K CA 1.634 57.945 56.287 0.040 0.000 0.926 333 K CB -0.093 32.430 32.500 0.038 0.000 0.713 333 K HN 0.307 nan 8.250 nan 0.000 0.444 334 H N -0.205 118.849 119.070 -0.026 0.000 2.645 334 H HA 0.324 4.880 4.556 -0.000 0.000 0.300 334 H C 0.042 175.367 175.328 -0.005 0.000 1.065 334 H CA 0.193 56.221 56.048 -0.034 0.000 1.173 334 H CB 0.331 30.044 29.762 -0.081 0.000 1.383 334 H HN 0.315 nan 8.280 nan 0.000 0.566 335 A N 0.000 122.879 122.820 0.098 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.084 52.037 0.078 0.000 0.836 335 A CB 0.000 19.050 19.000 0.084 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486