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 1yz0_1_B DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGILHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHAAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.532 175.510 0.037 0.000 1.280 9 N CA 0.000 53.068 53.050 0.029 0.000 0.885 9 N CB 0.000 38.506 38.487 0.031 0.000 1.341 10 I N 1.765 122.358 120.570 0.040 0.000 2.352 10 I HA 0.238 4.407 4.170 -0.000 0.000 0.290 10 I C -0.026 176.136 176.117 0.075 0.000 1.036 10 I CA -0.522 60.807 61.300 0.049 0.000 1.336 10 I CB 0.904 38.929 38.000 0.042 0.000 1.407 10 I HN 0.059 nan 8.210 nan 0.000 0.497 11 V N 5.441 125.416 119.914 0.100 0.000 2.394 11 V HA 0.281 4.401 4.120 -0.000 0.000 0.282 11 V C 0.546 176.768 176.094 0.213 0.000 1.031 11 V CA -0.573 61.823 62.300 0.160 0.000 0.881 11 V CB 1.585 33.531 31.823 0.204 0.000 0.982 11 V HN 0.857 nan 8.190 nan 0.000 0.451 12 T N 2.257 116.929 114.554 0.197 0.000 2.918 12 T HA 0.445 4.794 4.350 -0.000 0.000 0.283 12 T C 1.149 175.963 174.700 0.190 0.000 1.001 12 T CA -0.565 61.653 62.100 0.195 0.000 1.041 12 T CB 1.383 70.322 68.868 0.118 0.000 1.028 12 T HN 0.397 nan 8.240 nan 0.000 0.511 13 L N 1.041 122.295 121.223 0.051 0.000 2.083 13 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 13 L C 2.778 179.572 176.870 -0.126 0.000 1.083 13 L CA 1.666 56.269 54.840 -0.394 0.000 0.752 13 L CB -0.813 40.843 42.059 -0.672 0.000 0.899 13 L HN 0.917 nan 8.230 nan 0.000 0.433 14 T N -0.873 113.667 114.554 -0.023 0.000 2.720 14 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 14 T C 1.911 176.624 174.700 0.022 0.000 1.037 14 T CA 1.789 63.886 62.100 -0.006 0.000 1.144 14 T CB -0.236 68.640 68.868 0.014 0.000 0.864 14 T HN 0.360 nan 8.240 nan 0.000 0.444 15 R N -0.329 120.211 120.500 0.067 0.000 2.090 15 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 15 R C 2.257 178.620 176.300 0.105 0.000 1.110 15 R CA 1.023 57.169 56.100 0.076 0.000 0.973 15 R CB -0.428 29.929 30.300 0.094 0.000 0.869 15 R HN 0.417 nan 8.270 nan 0.000 0.440 16 F N 0.876 120.835 119.950 0.017 0.000 2.102 16 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 16 F C 1.903 177.695 175.800 -0.013 0.000 1.105 16 F CA 1.490 59.518 58.000 0.047 0.000 1.239 16 F CB -0.350 38.750 39.000 0.167 0.000 0.991 16 F HN -0.196 nan 8.300 nan 0.000 0.474 17 V N 0.568 120.551 119.914 0.116 0.000 2.255 17 V HA -0.363 3.757 4.120 -0.000 0.000 0.247 17 V C 2.422 178.460 176.094 -0.094 0.000 1.051 17 V CA 2.266 64.555 62.300 -0.018 0.000 1.018 17 V CB -0.711 31.089 31.823 -0.039 0.000 0.641 17 V HN 0.500 nan 8.190 nan 0.000 0.445 18 M N 0.309 119.872 119.600 -0.062 0.000 2.082 18 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 18 M C 1.945 178.195 176.300 -0.083 0.000 1.069 18 M CA 2.155 57.418 55.300 -0.061 0.000 1.102 18 M CB -0.598 31.980 32.600 -0.036 0.000 1.336 18 M HN 0.309 nan 8.290 nan 0.000 0.404 19 E N -0.053 120.084 120.200 -0.106 0.000 2.106 19 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 19 E C 1.863 178.363 176.600 -0.168 0.000 0.984 19 E CA 1.358 57.686 56.400 -0.121 0.000 0.806 19 E CB -0.201 29.429 29.700 -0.117 0.000 0.750 19 E HN 0.528 nan 8.360 nan 0.000 0.458 20 E N -0.590 119.452 120.200 -0.264 0.000 2.106 20 E HA -0.086 4.263 4.350 -0.000 0.000 0.192 20 E C 2.027 178.546 176.600 -0.134 0.000 0.984 20 E CA 1.095 57.343 56.400 -0.254 0.000 0.806 20 E CB -0.546 28.936 29.700 -0.363 0.000 0.750 20 E HN 0.406 nan 8.360 nan 0.000 0.458 21 G N 1.281 110.015 108.800 -0.109 0.000 2.402 21 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 21 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 21 G C 1.715 176.586 174.900 -0.049 0.000 1.162 21 G CA 0.477 45.538 45.100 -0.065 0.000 0.777 21 G HN 0.179 nan 8.290 nan 0.000 0.539 22 R N 0.380 120.846 120.500 -0.057 0.000 2.073 22 R HA 0.008 4.348 4.340 -0.000 0.000 0.234 22 R C 2.625 178.902 176.300 -0.039 0.000 1.134 22 R CA 1.344 57.419 56.100 -0.042 0.000 0.952 22 R CB -0.263 30.012 30.300 -0.042 0.000 0.850 22 R HN 0.263 nan 8.270 nan 0.000 0.433 23 K N 0.318 120.686 120.400 -0.053 0.000 2.103 23 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 23 K C 1.891 178.473 176.600 -0.030 0.000 1.048 23 K CA 1.398 57.658 56.287 -0.044 0.000 0.930 23 K CB -0.057 32.407 32.500 -0.061 0.000 0.716 23 K HN 0.158 nan 8.250 nan 0.000 0.444 24 A N 0.766 123.568 122.820 -0.030 0.000 2.238 24 A HA 0.003 4.322 4.320 -0.000 0.000 0.208 24 A C 0.189 177.771 177.584 -0.003 0.000 1.177 24 A CA 0.085 52.115 52.037 -0.012 0.000 0.804 24 A CB -0.177 18.817 19.000 -0.009 0.000 0.823 24 A HN 0.305 nan 8.150 nan 0.000 0.482 25 R N -1.360 119.135 120.500 -0.008 0.000 3.525 25 R HA -0.159 4.181 4.340 -0.000 0.000 0.276 25 R C 0.627 176.931 176.300 0.007 0.000 1.116 25 R CA 0.326 56.425 56.100 -0.002 0.000 0.745 25 R CB -2.400 27.901 30.300 0.001 0.000 1.185 25 R HN 0.621 nan 8.270 nan 0.000 0.454 26 G N -0.044 108.760 108.800 0.007 0.000 2.503 26 G HA2 0.209 4.169 3.960 -0.000 0.000 0.257 26 G HA3 0.209 4.169 3.960 -0.000 0.000 0.257 26 G C 1.196 176.109 174.900 0.020 0.000 1.214 26 G CA 0.158 45.272 45.100 0.023 0.000 0.839 26 G HN 0.275 nan 8.290 nan 0.000 0.559 27 T N -2.006 112.569 114.554 0.035 0.000 3.118 27 T HA 0.289 4.639 4.350 -0.000 0.000 0.260 27 T C 1.789 176.503 174.700 0.024 0.000 1.139 27 T CA 1.016 63.133 62.100 0.029 0.000 1.085 27 T CB 0.034 68.925 68.868 0.037 0.000 0.934 27 T HN 2.030 nan 8.240 nan 0.000 0.518 28 G N 0.867 109.682 108.800 0.024 0.000 2.218 28 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 28 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 28 G C 0.625 175.536 174.900 0.018 0.000 0.994 28 G CA 0.493 45.597 45.100 0.008 0.000 0.637 28 G HN 0.542 nan 8.290 nan 0.000 0.505 29 E N -0.164 120.074 120.200 0.063 0.000 2.031 29 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 29 E C 2.433 179.055 176.600 0.037 0.000 0.994 29 E CA 1.594 58.056 56.400 0.102 0.000 0.800 29 E CB -0.171 29.653 29.700 0.206 0.000 0.752 29 E HN 0.628 nan 8.360 nan 0.000 0.447 30 M N 0.089 119.682 119.600 -0.011 0.000 2.175 30 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 30 M C 2.040 178.229 176.300 -0.186 0.000 1.063 30 M CA 1.653 56.791 55.300 -0.270 0.000 1.119 30 M CB -0.019 32.395 32.600 -0.311 0.000 1.377 30 M HN 0.043 nan 8.290 nan 0.000 0.415 31 T N 0.253 114.746 114.554 -0.102 0.000 2.720 31 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 31 T C 1.643 176.287 174.700 -0.094 0.000 1.037 31 T CA 1.926 63.971 62.100 -0.092 0.000 1.144 31 T CB -0.267 68.564 68.868 -0.061 0.000 0.864 31 T HN 0.567 nan 8.240 nan 0.000 0.444 32 Q N -0.042 119.716 119.800 -0.070 0.000 2.167 32 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 32 Q C 2.225 178.175 176.000 -0.083 0.000 0.970 32 Q CA 0.882 56.649 55.803 -0.060 0.000 0.855 32 Q CB -0.198 28.526 28.738 -0.024 0.000 0.911 32 Q HN 0.376 nan 8.270 nan 0.000 0.438 33 L N 0.238 121.393 121.223 -0.113 0.000 2.056 33 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 33 L C 1.820 178.566 176.870 -0.207 0.000 1.078 33 L CA 1.671 56.419 54.840 -0.153 0.000 0.749 33 L CB -0.466 41.457 42.059 -0.226 0.000 0.901 33 L HN 0.296 nan 8.230 nan 0.000 0.433 34 L N -0.606 120.485 121.223 -0.221 0.000 2.093 34 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 34 L C 2.242 178.978 176.870 -0.223 0.000 1.085 34 L CA 1.556 56.244 54.840 -0.253 0.000 0.755 34 L CB -0.764 41.167 42.059 -0.212 0.000 0.904 34 L HN 0.421 nan 8.230 nan 0.000 0.435 35 N N -0.613 117.992 118.700 -0.158 0.000 2.120 35 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 35 N C 1.955 177.396 175.510 -0.114 0.000 1.024 35 N CA 1.347 54.326 53.050 -0.118 0.000 0.852 35 N CB 0.008 38.446 38.487 -0.081 0.000 1.003 35 N HN 0.181 nan 8.380 nan 0.000 0.424 36 S N 0.983 116.610 115.700 -0.122 0.000 2.368 36 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 36 S C 1.967 176.473 174.600 -0.157 0.000 1.030 36 S CA 0.712 58.844 58.200 -0.114 0.000 0.999 36 S CB -0.214 62.925 63.200 -0.101 0.000 0.844 36 S HN 0.250 nan 8.310 nan 0.000 0.459 37 L N 0.690 121.769 121.223 -0.241 0.000 2.046 37 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 37 L C 2.554 179.279 176.870 -0.241 0.000 1.077 37 L CA 0.969 55.615 54.840 -0.324 0.000 0.747 37 L CB -0.625 41.095 42.059 -0.564 0.000 0.896 37 L HN 0.435 nan 8.230 nan 0.000 0.432 38 C N -0.839 118.328 119.300 -0.221 0.000 2.432 38 C HA -0.173 4.286 4.460 -0.000 0.000 0.277 38 C C 2.900 177.942 174.990 0.087 0.000 1.249 38 C CA 1.375 60.323 59.018 -0.116 0.000 1.725 38 C CB -0.937 26.728 27.740 -0.125 0.000 2.028 38 C HN 0.525 nan 8.230 nan 0.000 0.477 39 T N 1.161 115.726 114.554 0.018 0.000 2.708 39 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 39 T C 2.121 176.835 174.700 0.023 0.000 1.037 39 T CA 1.750 63.868 62.100 0.030 0.000 1.146 39 T CB -0.450 68.411 68.868 -0.011 0.000 0.865 39 T HN 0.645 nan 8.240 nan 0.000 0.435 40 A N 0.837 123.645 122.820 -0.020 0.000 1.933 40 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 40 A C 2.570 180.174 177.584 0.034 0.000 1.175 40 A CA 1.295 53.316 52.037 -0.025 0.000 0.628 40 A CB -1.002 17.945 19.000 -0.088 0.000 0.814 40 A HN 0.359 nan 8.150 nan 0.000 0.444 41 V N 0.091 120.054 119.914 0.082 0.000 2.407 41 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 41 V C 2.455 178.712 176.094 0.273 0.000 1.055 41 V CA 2.308 64.741 62.300 0.222 0.000 1.049 41 V CB -0.592 31.366 31.823 0.226 0.000 0.662 41 V HN 0.544 nan 8.190 nan 0.000 0.455 42 K N 0.006 120.538 120.400 0.219 0.000 2.057 42 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 42 K C 2.306 178.922 176.600 0.027 0.000 1.050 42 K CA 1.412 57.759 56.287 0.100 0.000 0.935 42 K CB -0.359 32.152 32.500 0.018 0.000 0.715 42 K HN 0.478 nan 8.250 nan 0.000 0.439 43 A N 1.439 124.268 122.820 0.015 0.000 1.898 43 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 43 A C 2.090 179.641 177.584 -0.056 0.000 1.181 43 A CA 1.221 53.244 52.037 -0.023 0.000 0.620 43 A CB -0.516 18.472 19.000 -0.021 0.000 0.819 43 A HN 0.162 nan 8.150 nan 0.000 0.442 44 I N -0.902 119.635 120.570 -0.055 0.000 2.252 44 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 44 I C 2.826 178.734 176.117 -0.348 0.000 1.102 44 I CA 1.409 62.613 61.300 -0.159 0.000 1.385 44 I CB -0.301 37.639 38.000 -0.100 0.000 1.064 44 I HN 0.404 nan 8.210 nan 0.000 0.414 45 S N 0.235 115.770 115.700 -0.277 0.000 2.359 45 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 45 S C 2.093 176.589 174.600 -0.173 0.000 1.035 45 S CA 2.399 60.435 58.200 -0.273 0.000 1.018 45 S CB -0.339 62.938 63.200 0.130 0.000 0.876 45 S HN 0.420 nan 8.310 nan 0.000 0.448 46 T N 1.766 116.256 114.554 -0.107 0.000 2.788 46 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 46 T C 2.012 176.650 174.700 -0.104 0.000 1.044 46 T CA 1.319 63.367 62.100 -0.087 0.000 1.139 46 T CB -0.618 68.211 68.868 -0.066 0.000 0.867 46 T HN 0.534 nan 8.240 nan 0.000 0.454 47 A N 0.845 123.591 122.820 -0.125 0.000 1.873 47 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 47 A C 2.569 180.066 177.584 -0.145 0.000 1.186 47 A CA 1.211 53.177 52.037 -0.117 0.000 0.616 47 A CB -0.999 17.938 19.000 -0.105 0.000 0.823 47 A HN 0.337 nan 8.150 nan 0.000 0.442 48 V N 0.051 119.837 119.914 -0.214 0.000 2.332 48 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 48 V C 2.543 178.556 176.094 -0.135 0.000 1.055 48 V CA 2.316 64.489 62.300 -0.211 0.000 1.038 48 V CB -0.816 30.787 31.823 -0.367 0.000 0.651 48 V HN 0.460 nan 8.190 nan 0.000 0.450 49 R N 0.808 121.240 120.500 -0.113 0.000 2.377 49 R HA -0.071 4.269 4.340 -0.000 0.000 0.207 49 R C 1.414 177.673 176.300 -0.068 0.000 1.075 49 R CA 0.857 56.918 56.100 -0.066 0.000 1.035 49 R CB -0.289 29.984 30.300 -0.046 0.000 0.857 49 R HN 0.769 nan 8.270 nan 0.000 0.475 50 K N -3.048 117.298 120.400 -0.089 0.000 2.788 50 K HA 0.372 4.692 4.320 -0.000 0.000 0.190 50 K C 0.902 177.424 176.600 -0.130 0.000 1.143 50 K CA 0.343 56.576 56.287 -0.089 0.000 1.099 50 K CB 0.501 32.959 32.500 -0.070 0.000 0.767 50 K HN -0.053 nan 8.250 nan 0.000 0.466 51 A N 1.680 124.400 122.820 -0.167 0.000 1.892 51 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 51 A C 2.265 179.563 177.584 -0.478 0.000 1.188 51 A CA 2.241 54.111 52.037 -0.279 0.000 0.631 51 A CB -1.308 17.542 19.000 -0.250 0.000 0.822 51 A HN 0.556 nan 8.150 nan 0.000 0.447 52 G N -0.284 108.316 108.800 -0.333 0.000 2.475 52 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 52 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 52 G C 1.488 176.290 174.900 -0.163 0.000 1.125 52 G CA 1.228 46.162 45.100 -0.276 0.000 0.755 52 G HN 0.532 nan 8.290 nan 0.000 0.565 53 I N 0.132 120.630 120.570 -0.120 0.000 2.333 53 I HA -0.023 4.147 4.170 -0.000 0.000 0.246 53 I C 2.596 178.694 176.117 -0.031 0.000 1.106 53 I CA 0.348 61.618 61.300 -0.050 0.000 1.411 53 I CB -0.217 37.756 38.000 -0.046 0.000 1.082 53 I HN 0.097 nan 8.210 nan 0.000 0.420 54 L N 0.012 121.199 121.223 -0.060 0.000 2.129 54 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 54 L C 1.905 178.838 176.870 0.104 0.000 1.087 54 L CA 1.247 56.084 54.840 -0.006 0.000 0.757 54 L CB -1.041 41.021 42.059 0.004 0.000 0.896 54 L HN 0.377 nan 8.230 nan 0.000 0.434 55 H N -0.422 118.634 119.070 -0.023 0.000 2.022 55 H HA 0.161 4.717 4.556 -0.000 0.000 0.247 55 H C 0.449 175.805 175.328 0.046 0.000 1.663 55 H CA -1.072 54.980 56.048 0.007 0.000 1.440 55 H CB 0.033 29.805 29.762 0.017 0.000 1.744 55 H HN -0.116 nan 8.280 nan 0.000 0.639 56 L N 0.678 122.045 121.223 0.241 0.000 3.460 56 L HA -0.307 4.033 4.340 -0.000 0.000 0.626 56 L C -1.258 175.800 176.870 0.314 0.000 1.036 56 L CA 0.496 55.453 54.840 0.196 0.000 1.167 56 L CB -1.093 41.057 42.059 0.152 0.000 1.331 56 L HN 0.691 nan 8.230 nan 0.000 0.754 57 Y N 0.602 120.917 120.300 0.025 0.000 3.420 57 Y HA 0.342 4.892 4.550 -0.000 0.000 0.232 57 Y C 0.702 176.603 175.900 0.001 0.000 0.868 57 Y CA 0.483 58.590 58.100 0.012 0.000 1.222 57 Y CB 0.743 39.210 38.460 0.012 0.000 1.284 57 Y HN 0.639 nan 8.280 nan 0.000 0.693 58 G N 2.141 110.968 108.800 0.045 0.000 2.828 58 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.262 58 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.262 58 G C 0.642 175.555 174.900 0.022 0.000 1.033 58 G CA 0.291 45.393 45.100 0.003 0.000 1.248 58 G HN 0.619 nan 8.290 nan 0.000 0.551 59 I N 0.750 121.330 120.570 0.017 0.000 2.315 59 I HA 0.448 4.618 4.170 -0.000 0.000 0.233 59 I C 1.823 177.938 176.117 -0.004 0.000 1.067 59 I CA 2.122 63.422 61.300 -0.001 0.000 1.376 59 I CB 0.306 38.298 38.000 -0.014 0.000 1.143 59 I HN 1.086 nan 8.210 nan 0.000 0.421 60 A N -0.594 122.225 122.820 -0.001 0.000 2.687 60 A HA 0.446 4.766 4.320 -0.000 0.000 0.123 60 A C 0.764 178.349 177.584 0.001 0.000 1.438 60 A CA 0.567 52.603 52.037 -0.002 0.000 2.199 60 A CB -0.074 18.924 19.000 -0.003 0.000 2.204 60 A HN 0.840 nan 8.150 nan 0.000 0.985 61 G N 0.363 109.165 108.800 0.004 0.000 2.596 61 G HA2 0.497 4.457 3.960 -0.000 0.000 0.233 61 G HA3 0.497 4.457 3.960 -0.000 0.000 0.233 61 G C -0.244 174.661 174.900 0.008 0.000 2.234 61 G CA 0.651 45.755 45.100 0.007 0.000 0.878 61 G HN 1.631 nan 8.290 nan 0.000 0.491 62 S N -0.922 114.784 115.700 0.010 0.000 2.681 62 S HA 0.869 5.338 4.470 -0.000 0.000 0.299 62 S C 0.973 175.582 174.600 0.016 0.000 1.113 62 S CA 0.566 58.773 58.200 0.012 0.000 1.013 62 S CB 2.484 65.691 63.200 0.012 0.000 1.076 62 S HN 1.236 nan 8.310 nan 0.000 0.534 63 T N -1.374 113.190 114.554 0.016 0.000 3.361 63 T HA 0.333 4.683 4.350 -0.000 0.000 0.241 63 T C 0.831 175.543 174.700 0.021 0.000 0.998 63 T CA 0.118 62.229 62.100 0.019 0.000 1.215 63 T CB -0.658 68.219 68.868 0.016 0.000 1.196 63 T HN 0.611 nan 8.240 nan 0.000 0.376 64 N N 0.072 118.783 118.700 0.019 0.000 3.166 64 N HA 0.288 5.028 4.740 -0.000 0.000 0.242 64 N C -0.443 175.080 175.510 0.021 0.000 1.017 64 N CA 0.253 53.316 53.050 0.022 0.000 1.113 64 N CB 1.158 39.657 38.487 0.020 0.000 1.629 64 N HN 0.213 nan 8.380 nan 0.000 0.601 65 V N 3.637 123.562 119.914 0.018 0.000 5.808 65 V HA -0.207 3.913 4.120 -0.000 0.000 0.240 65 V C -0.626 175.479 176.094 0.019 0.000 0.720 65 V CA 0.633 62.943 62.300 0.016 0.000 0.855 65 V CB -1.381 30.450 31.823 0.013 0.000 0.962 65 V HN 0.369 nan 8.190 nan 0.000 0.420 66 T N 6.795 121.362 114.554 0.021 0.000 2.708 66 T HA 0.447 4.797 4.350 -0.000 0.000 0.257 66 T C 0.911 175.624 174.700 0.022 0.000 1.002 66 T CA 0.869 62.984 62.100 0.025 0.000 1.269 66 T CB 0.188 69.072 68.868 0.026 0.000 0.966 66 T HN 1.417 nan 8.240 nan 0.000 0.534 67 G N 2.875 111.688 108.800 0.021 0.000 3.431 67 G HA2 0.132 4.092 3.960 -0.000 0.000 0.152 67 G HA3 0.132 4.092 3.960 -0.000 0.000 0.152 67 G C -1.095 173.815 174.900 0.016 0.000 1.206 67 G CA -0.684 44.426 45.100 0.017 0.000 1.462 67 G HN 0.490 nan 8.290 nan 0.000 0.729 68 D N 1.262 121.669 120.400 0.013 0.000 2.455 68 D HA 0.321 4.961 4.640 -0.000 0.000 0.241 68 D C 0.397 176.707 176.300 0.016 0.000 1.138 68 D CA 0.729 54.735 54.000 0.011 0.000 0.877 68 D CB 1.771 42.574 40.800 0.006 0.000 1.187 68 D HN 0.496 nan 8.370 nan 0.000 0.451 69 Q N -0.141 119.669 119.800 0.017 0.000 2.063 69 Q HA 0.102 4.442 4.340 -0.000 0.000 0.234 69 Q C -0.073 175.940 176.000 0.023 0.000 0.748 69 Q CA -0.110 55.708 55.803 0.025 0.000 0.915 69 Q CB 0.967 29.724 28.738 0.032 0.000 1.188 69 Q HN 0.195 nan 8.270 nan 0.000 0.456 70 V N 3.444 123.365 119.914 0.012 0.000 2.442 70 V HA -0.058 4.062 4.120 -0.000 0.000 0.272 70 V C 0.263 176.360 176.094 0.005 0.000 0.989 70 V CA 0.714 63.019 62.300 0.009 0.000 1.123 70 V CB -0.512 31.310 31.823 -0.000 0.000 1.008 70 V HN 0.131 nan 8.190 nan 0.000 0.469 71 K N 4.438 124.849 120.400 0.018 0.000 2.098 71 K HA 0.300 4.620 4.320 -0.000 0.000 0.257 71 K C 1.128 177.729 176.600 0.001 0.000 0.999 71 K CA -0.567 55.728 56.287 0.014 0.000 0.924 71 K CB 0.849 33.391 32.500 0.070 0.000 1.028 71 K HN 0.475 nan 8.250 nan 0.000 0.466 72 K N 1.370 121.744 120.400 -0.043 0.000 2.057 72 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 72 K C 1.693 178.314 176.600 0.034 0.000 1.050 72 K CA 1.094 57.362 56.287 -0.033 0.000 0.935 72 K CB -0.195 32.238 32.500 -0.112 0.000 0.715 72 K HN 0.406 nan 8.250 nan 0.000 0.439 73 L N 1.710 122.996 121.223 0.105 0.000 2.362 73 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 73 L C 1.594 178.495 176.870 0.052 0.000 1.134 73 L CA 1.623 56.515 54.840 0.087 0.000 0.807 73 L CB -0.353 41.769 42.059 0.105 0.000 0.927 73 L HN 0.103 nan 8.230 nan 0.000 0.447 74 D N -1.195 119.237 120.400 0.054 0.000 2.103 74 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 74 D C 2.124 178.451 176.300 0.045 0.000 0.978 74 D CA 1.440 55.469 54.000 0.050 0.000 0.829 74 D CB 0.191 41.017 40.800 0.043 0.000 0.981 74 D HN 0.196 nan 8.370 nan 0.000 0.464 75 V N 0.647 120.580 119.914 0.032 0.000 2.307 75 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 75 V C 2.569 178.683 176.094 0.032 0.000 1.045 75 V CA 0.959 63.277 62.300 0.029 0.000 1.024 75 V CB -0.428 31.404 31.823 0.015 0.000 0.651 75 V HN 0.167 nan 8.190 nan 0.000 0.449 76 L N 0.377 121.614 121.223 0.024 0.000 2.042 76 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 76 L C 2.717 179.599 176.870 0.020 0.000 1.076 76 L CA 2.262 57.112 54.840 0.017 0.000 0.749 76 L CB -1.271 40.794 42.059 0.010 0.000 0.893 76 L HN 0.403 nan 8.230 nan 0.000 0.432 77 S N -0.627 115.089 115.700 0.028 0.000 2.382 77 S HA -0.224 4.245 4.470 -0.000 0.000 0.228 77 S C 1.972 176.608 174.600 0.061 0.000 1.027 77 S CA 1.602 59.822 58.200 0.032 0.000 0.991 77 S CB -0.315 62.910 63.200 0.042 0.000 0.823 77 S HN 0.569 nan 8.310 nan 0.000 0.469 78 N N 1.359 120.114 118.700 0.091 0.000 2.106 78 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 78 N C 1.350 176.928 175.510 0.113 0.000 1.029 78 N CA 1.913 55.058 53.050 0.158 0.000 0.848 78 N CB -0.435 38.134 38.487 0.136 0.000 1.007 78 N HN 0.336 nan 8.380 nan 0.000 0.423 79 D N 0.054 120.493 120.400 0.065 0.000 2.149 79 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 79 D C 1.906 178.216 176.300 0.016 0.000 0.990 79 D CA 0.599 54.624 54.000 0.041 0.000 0.839 79 D CB -0.303 40.512 40.800 0.026 0.000 0.948 79 D HN 0.262 nan 8.370 nan 0.000 0.460 80 L N 0.806 122.030 121.223 0.002 0.000 1.994 80 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 80 L C 2.384 179.215 176.870 -0.065 0.000 1.071 80 L CA 1.303 56.128 54.840 -0.025 0.000 0.745 80 L CB -0.565 41.480 42.059 -0.024 0.000 0.892 80 L HN -0.142 nan 8.230 nan 0.000 0.431 81 V N -0.121 119.731 119.914 -0.104 0.000 2.255 81 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 81 V C 2.526 178.472 176.094 -0.247 0.000 1.051 81 V CA 1.837 63.972 62.300 -0.276 0.000 1.018 81 V CB -0.699 30.789 31.823 -0.558 0.000 0.641 81 V HN 0.354 nan 8.190 nan 0.000 0.445 82 I N 0.899 121.413 120.570 -0.094 0.000 2.099 82 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 82 I C 2.523 178.627 176.117 -0.021 0.000 1.066 82 I CA 2.078 63.379 61.300 0.002 0.000 1.324 82 I CB -1.709 36.347 38.000 0.093 0.000 1.037 82 I HN 0.521 nan 8.210 nan 0.000 0.401 83 N N 1.516 120.207 118.700 -0.015 0.000 2.094 83 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 83 N C 1.852 177.352 175.510 -0.016 0.000 1.023 83 N CA 1.764 54.810 53.050 -0.008 0.000 0.857 83 N CB -0.017 38.468 38.487 -0.003 0.000 1.013 83 N HN 0.182 nan 8.380 nan 0.000 0.426 84 V N 1.626 121.512 119.914 -0.046 0.000 2.427 84 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 84 V C 2.574 178.636 176.094 -0.053 0.000 1.051 84 V CA 1.034 63.303 62.300 -0.053 0.000 1.048 84 V CB -0.380 31.390 31.823 -0.088 0.000 0.666 84 V HN 0.291 nan 8.190 nan 0.000 0.456 85 L N -0.688 120.485 121.223 -0.084 0.000 2.072 85 L HA -0.140 4.199 4.340 -0.000 0.000 0.205 85 L C 2.575 179.439 176.870 -0.009 0.000 1.079 85 L CA 1.540 56.340 54.840 -0.066 0.000 0.752 85 L CB -0.515 41.485 42.059 -0.098 0.000 0.906 85 L HN 0.277 nan 8.230 nan 0.000 0.436 86 K N -0.228 120.166 120.400 -0.009 0.000 2.025 86 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 86 K C 2.181 178.793 176.600 0.019 0.000 1.049 86 K CA 1.559 57.829 56.287 -0.029 0.000 0.933 86 K CB -0.156 32.319 32.500 -0.041 0.000 0.714 86 K HN 0.122 nan 8.250 nan 0.000 0.438 87 S N 1.053 116.812 115.700 0.099 0.000 2.440 87 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 87 S C 1.959 176.778 174.600 0.364 0.000 1.010 87 S CA 1.511 59.863 58.200 0.254 0.000 0.972 87 S CB -0.283 62.995 63.200 0.130 0.000 0.774 87 S HN 0.436 nan 8.310 nan 0.000 0.501 88 S N 0.609 116.437 115.700 0.213 0.000 2.481 88 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 88 S C 0.618 175.411 174.600 0.321 0.000 0.996 88 S CA 0.082 58.385 58.200 0.172 0.000 0.942 88 S CB -0.821 62.413 63.200 0.057 0.000 0.768 88 S HN 0.329 nan 8.310 nan 0.000 0.520 89 F N 0.241 120.192 119.950 0.003 0.000 3.091 89 F HA -0.248 4.279 4.527 -0.000 0.000 0.288 89 F C 1.159 176.981 175.800 0.037 0.000 0.907 89 F CA 0.191 58.200 58.000 0.016 0.000 1.028 89 F CB -1.710 37.296 39.000 0.009 0.000 1.022 89 F HN 0.448 nan 8.300 nan 0.000 0.665 90 A N -1.522 121.402 122.820 0.173 0.000 2.551 90 A HA 0.487 4.807 4.320 -0.000 0.000 0.252 90 A C 0.896 178.606 177.584 0.209 0.000 1.199 90 A CA 0.696 52.849 52.037 0.193 0.000 0.972 90 A CB 0.297 19.398 19.000 0.169 0.000 1.153 90 A HN 0.421 nan 8.150 nan 0.000 0.559 91 T N -3.827 110.797 114.554 0.117 0.000 2.924 91 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 91 T C 0.652 175.379 174.700 0.044 0.000 1.045 91 T CA -0.024 62.143 62.100 0.111 0.000 1.015 91 T CB 1.450 70.377 68.868 0.098 0.000 1.103 91 T HN 0.702 nan 8.240 nan 0.000 0.496 92 C N 0.143 119.470 119.300 0.045 0.000 3.276 92 C HA 0.655 5.115 4.460 -0.000 0.000 0.512 92 C C 0.004 175.007 174.990 0.021 0.000 1.376 92 C CA -0.346 58.678 59.018 0.011 0.000 2.319 92 C CB -0.573 27.164 27.740 -0.005 0.000 3.330 92 C HN 0.670 nan 8.230 nan 0.000 0.596 93 V N 2.418 122.362 119.914 0.050 0.000 2.638 93 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 93 V C -0.849 175.302 176.094 0.095 0.000 1.052 93 V CA -0.187 62.144 62.300 0.052 0.000 0.885 93 V CB 1.795 33.637 31.823 0.032 0.000 0.999 93 V HN 0.404 nan 8.190 nan 0.000 0.424 94 L N 4.590 125.871 121.223 0.097 0.000 2.362 94 L HA 0.792 5.132 4.340 -0.000 0.000 0.271 94 L C -0.969 175.942 176.870 0.069 0.000 1.002 94 L CA -0.941 53.994 54.840 0.158 0.000 0.818 94 L CB 2.310 44.507 42.059 0.230 0.000 1.298 94 L HN 0.344 nan 8.230 nan 0.000 0.420 95 V N 1.413 121.335 119.914 0.014 0.000 2.483 95 V HA 0.471 4.591 4.120 -0.000 0.000 0.297 95 V C -0.315 175.491 176.094 -0.480 0.000 1.027 95 V CA -0.318 61.903 62.300 -0.132 0.000 0.855 95 V CB 1.829 33.630 31.823 -0.037 0.000 0.995 95 V HN 0.816 nan 8.190 nan 0.000 0.424 96 S N 2.345 117.706 115.700 -0.565 0.000 2.536 96 S HA 0.389 4.859 4.470 -0.000 0.000 0.298 96 S C 0.813 175.022 174.600 -0.652 0.000 1.083 96 S CA -0.445 57.182 58.200 -0.955 0.000 0.995 96 S CB 2.038 64.772 63.200 -0.776 0.000 1.058 96 S HN 0.918 nan 8.310 nan 0.000 0.488 97 E N 1.489 121.129 120.200 -0.934 0.000 2.338 97 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 97 E C 0.634 177.092 176.600 -0.236 0.000 1.007 97 E CA 1.029 57.043 56.400 -0.643 0.000 0.849 97 E CB 0.110 29.474 29.700 -0.562 0.000 0.774 97 E HN 0.620 nan 8.360 nan 0.000 0.506 98 E N 0.710 120.782 120.200 -0.213 0.000 2.442 98 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 98 E C -0.284 176.273 176.600 -0.072 0.000 1.030 98 E CA 0.364 56.700 56.400 -0.107 0.000 0.869 98 E CB 0.267 29.933 29.700 -0.057 0.000 0.857 98 E HN 0.292 nan 8.360 nan 0.000 0.505 99 D N 1.279 121.648 120.400 -0.052 0.000 2.308 99 D HA 0.065 4.705 4.640 -0.000 0.000 0.242 99 D C 1.117 177.476 176.300 0.099 0.000 1.059 99 D CA -0.154 53.849 54.000 0.005 0.000 0.830 99 D CB 1.701 42.502 40.800 0.001 0.000 1.161 99 D HN 0.029 nan 8.370 nan 0.000 0.494 100 K N 1.355 121.788 120.400 0.055 0.000 2.209 100 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 100 K C 0.052 176.800 176.600 0.246 0.000 1.048 100 K CA 0.772 57.126 56.287 0.112 0.000 0.940 100 K CB 0.085 32.596 32.500 0.017 0.000 0.729 100 K HN 0.186 nan 8.250 nan 0.000 0.451 101 N N 0.106 118.884 118.700 0.129 0.000 2.292 101 N HA 0.404 5.144 4.740 -0.000 0.000 0.303 101 N C -1.513 174.017 175.510 0.033 0.000 1.140 101 N CA -0.615 52.480 53.050 0.074 0.000 0.788 101 N CB 1.838 40.350 38.487 0.041 0.000 1.361 101 N HN 0.284 nan 8.380 nan 0.000 0.489 102 A N 0.927 123.746 122.820 -0.002 0.000 2.520 102 A HA 0.238 4.558 4.320 -0.000 0.000 0.235 102 A C -0.133 177.454 177.584 0.005 0.000 1.065 102 A CA 0.151 52.179 52.037 -0.015 0.000 0.764 102 A CB -0.335 18.651 19.000 -0.023 0.000 1.002 102 A HN 0.646 nan 8.150 nan 0.000 0.502 103 I N 3.069 123.649 120.570 0.016 0.000 2.315 103 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 103 I C -0.409 175.723 176.117 0.024 0.000 1.006 103 I CA -0.347 60.969 61.300 0.027 0.000 1.265 103 I CB 0.976 39.007 38.000 0.051 0.000 1.387 103 I HN 0.386 nan 8.210 nan 0.000 0.475 104 I N 7.373 127.949 120.570 0.011 0.000 2.315 104 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 104 I C 0.266 176.379 176.117 -0.007 0.000 1.006 104 I CA -0.610 60.691 61.300 0.002 0.000 1.265 104 I CB 1.236 39.232 38.000 -0.005 0.000 1.387 104 I HN 0.143 nan 8.210 nan 0.000 0.475 105 V N 6.531 126.437 119.914 -0.014 0.000 2.555 105 V HA 0.040 4.160 4.120 -0.000 0.000 0.286 105 V C 0.536 176.594 176.094 -0.060 0.000 1.044 105 V CA -0.690 61.586 62.300 -0.040 0.000 1.026 105 V CB 0.354 32.146 31.823 -0.052 0.000 0.981 105 V HN 0.679 nan 8.190 nan 0.000 0.480 106 E N 6.255 126.410 120.200 -0.075 0.000 2.467 106 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 106 E C -1.752 174.789 176.600 -0.098 0.000 1.020 106 E CA -0.915 55.439 56.400 -0.077 0.000 0.945 106 E CB -0.223 29.429 29.700 -0.080 0.000 0.942 106 E HN 0.394 nan 8.360 nan 0.000 0.449 107 P HA -0.289 nan 4.420 nan 0.000 0.216 107 P C 1.139 178.386 177.300 -0.087 0.000 1.157 107 P CA 1.656 64.718 63.100 -0.064 0.000 0.880 107 P CB 0.086 31.764 31.700 -0.038 0.000 0.791 108 E N 0.921 121.062 120.200 -0.098 0.000 2.118 108 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 108 E C 1.035 177.450 176.600 -0.307 0.000 0.992 108 E CA 1.529 57.867 56.400 -0.102 0.000 0.804 108 E CB -0.880 28.789 29.700 -0.052 0.000 0.741 108 E HN 0.335 nan 8.360 nan 0.000 0.458 109 K N 0.716 120.801 120.400 -0.526 0.000 2.410 109 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 109 K C 0.671 176.968 176.600 -0.505 0.000 1.023 109 K CA -0.341 55.314 56.287 -1.054 0.000 1.149 109 K CB 0.442 32.392 32.500 -0.917 0.000 0.859 109 K HN -0.055 nan 8.250 nan 0.000 0.514 110 R N 1.289 121.639 120.500 -0.250 0.000 2.347 110 R HA 0.137 4.477 4.340 -0.000 0.000 0.304 110 R C -0.056 176.220 176.300 -0.040 0.000 1.072 110 R CA -0.000 56.032 56.100 -0.113 0.000 0.980 110 R CB 0.582 30.838 30.300 -0.075 0.000 0.986 110 R HN 0.207 nan 8.270 nan 0.000 0.448 111 G N 1.789 110.588 108.800 -0.002 0.000 3.108 111 G HA2 0.184 4.144 3.960 -0.000 0.000 0.268 111 G HA3 0.184 4.144 3.960 -0.000 0.000 0.268 111 G C -0.488 174.411 174.900 -0.002 0.000 1.361 111 G CA -0.646 44.481 45.100 0.044 0.000 1.047 111 G HN 0.668 nan 8.290 nan 0.000 0.540 112 K N -0.951 119.411 120.400 -0.064 0.000 2.397 112 K HA 0.252 4.572 4.320 -0.000 0.000 0.202 112 K C -0.911 175.471 176.600 -0.363 0.000 1.022 112 K CA -0.208 55.947 56.287 -0.220 0.000 1.141 112 K CB 0.151 32.470 32.500 -0.303 0.000 0.857 112 K HN 0.340 nan 8.250 nan 0.000 0.514 113 Y N 0.705 121.027 120.300 0.037 0.000 2.419 113 Y HA 0.360 4.910 4.550 -0.000 0.000 0.328 113 Y C 0.036 175.980 175.900 0.073 0.000 1.162 113 Y CA -1.122 57.011 58.100 0.055 0.000 1.174 113 Y CB 1.889 40.373 38.460 0.040 0.000 1.228 113 Y HN -0.280 nan 8.280 nan 0.000 0.473 114 V N 3.544 123.629 119.914 0.284 0.000 2.417 114 V HA 0.507 4.626 4.120 -0.000 0.000 0.291 114 V C -0.776 175.498 176.094 0.299 0.000 1.024 114 V CA -0.879 61.564 62.300 0.238 0.000 0.861 114 V CB 1.470 33.414 31.823 0.202 0.000 0.985 114 V HN 0.495 nan 8.190 nan 0.000 0.436 115 V N 3.584 123.659 119.914 0.267 0.000 2.487 115 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 115 V C -0.322 175.996 176.094 0.372 0.000 1.028 115 V CA -0.444 62.042 62.300 0.309 0.000 0.860 115 V CB 1.733 33.712 31.823 0.260 0.000 0.991 115 V HN 0.975 nan 8.190 nan 0.000 0.427 116 C N 6.493 126.019 119.300 0.377 0.000 2.322 116 C HA 0.882 5.342 4.460 -0.000 0.000 0.324 116 C C -0.272 174.953 174.990 0.391 0.000 1.284 116 C CA -0.825 58.378 59.018 0.307 0.000 1.606 116 C CB -0.359 27.579 27.740 0.329 0.000 2.251 116 C HN 0.845 nan 8.230 nan 0.000 0.502 117 F N 0.478 120.525 119.950 0.162 0.000 2.645 117 F HA 0.684 5.210 4.527 -0.000 0.000 0.310 117 F C -1.078 174.711 175.800 -0.018 0.000 1.102 117 F CA -1.059 57.028 58.000 0.146 0.000 0.952 117 F CB 1.118 40.201 39.000 0.138 0.000 1.326 117 F HN 0.309 nan 8.300 nan 0.000 0.456 118 D N 2.766 123.303 120.400 0.229 0.000 2.453 118 D HA 0.430 5.070 4.640 -0.000 0.000 0.238 118 D C -2.148 174.322 176.300 0.283 0.000 1.088 118 D CA -2.437 51.620 54.000 0.096 0.000 0.854 118 D CB 2.185 43.099 40.800 0.190 0.000 1.076 118 D HN 0.207 nan 8.370 nan 0.000 0.533 119 P HA -0.075 nan 4.420 nan 0.000 0.215 119 P C 0.169 177.604 177.300 0.224 0.000 1.157 119 P CA 0.667 63.954 63.100 0.312 0.000 0.874 119 P CB 0.381 32.243 31.700 0.270 0.000 0.790 120 L N -0.705 120.622 121.223 0.173 0.000 2.492 120 L HA 0.321 4.661 4.340 -0.000 0.000 0.259 120 L C -1.036 175.914 176.870 0.133 0.000 1.229 120 L CA -0.590 54.349 54.840 0.165 0.000 0.903 120 L CB 0.405 42.532 42.059 0.114 0.000 1.114 120 L HN -0.206 nan 8.230 nan 0.000 0.494 121 D N 2.679 123.162 120.400 0.138 0.000 2.350 121 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 121 D C 0.600 176.950 176.300 0.083 0.000 1.119 121 D CA 1.018 55.078 54.000 0.101 0.000 0.886 121 D CB 1.542 42.396 40.800 0.090 0.000 1.195 121 D HN 0.790 nan 8.370 nan 0.000 0.437 122 G N 2.556 111.397 108.800 0.069 0.000 2.414 122 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.191 122 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.191 122 G C 0.902 175.841 174.900 0.065 0.000 1.082 122 G CA 0.462 45.596 45.100 0.058 0.000 0.785 122 G HN 0.570 nan 8.290 nan 0.000 0.484 123 S N 0.291 116.032 115.700 0.069 0.000 2.492 123 S HA -0.148 4.322 4.470 -0.000 0.000 0.234 123 S C 1.958 176.598 174.600 0.068 0.000 1.050 123 S CA 1.958 60.199 58.200 0.068 0.000 1.203 123 S CB -0.702 62.539 63.200 0.068 0.000 1.161 123 S HN 1.026 nan 8.310 nan 0.000 0.417 124 S N 2.744 118.489 115.700 0.075 0.000 3.150 124 S HA 0.164 4.634 4.470 -0.000 0.000 0.252 124 S C 0.311 174.951 174.600 0.066 0.000 1.061 124 S CA 0.035 58.279 58.200 0.074 0.000 1.201 124 S CB -1.050 62.204 63.200 0.090 0.000 0.905 124 S HN 0.552 nan 8.310 nan 0.000 0.498 125 N N -0.079 118.656 118.700 0.059 0.000 2.162 125 N HA 0.203 4.942 4.740 -0.000 0.000 0.232 125 N C 0.534 176.070 175.510 0.044 0.000 1.361 125 N CA -0.030 53.050 53.050 0.049 0.000 0.786 125 N CB 0.409 38.921 38.487 0.042 0.000 1.290 125 N HN 0.359 nan 8.380 nan 0.000 0.505 126 I N 0.344 120.943 120.570 0.047 0.000 2.731 126 I HA -0.008 4.162 4.170 -0.000 0.000 0.260 126 I C 1.196 177.329 176.117 0.027 0.000 1.138 126 I CA 0.787 62.109 61.300 0.037 0.000 1.461 126 I CB 0.406 38.433 38.000 0.044 0.000 1.128 126 I HN -0.120 nan 8.210 nan 0.000 0.438 127 D N 0.727 121.152 120.400 0.042 0.000 2.218 127 D HA -0.170 4.470 4.640 -0.000 0.000 0.204 127 D C 1.879 178.196 176.300 0.028 0.000 0.976 127 D CA 1.505 55.528 54.000 0.040 0.000 0.853 127 D CB -0.095 40.737 40.800 0.054 0.000 0.939 127 D HN 0.543 nan 8.370 nan 0.000 0.481 128 C N -0.381 118.937 119.300 0.030 0.000 2.780 128 C HA 0.422 4.882 4.460 -0.000 0.000 0.287 128 C C 1.351 176.354 174.990 0.021 0.000 1.288 128 C CA -0.583 58.451 59.018 0.026 0.000 1.713 128 C CB -1.297 26.462 27.740 0.032 0.000 1.955 128 C HN 0.344 nan 8.230 nan 0.000 0.613 129 L N -0.567 120.666 121.223 0.017 0.000 3.843 129 L HA -0.153 4.187 4.340 -0.000 0.000 0.411 129 L C 0.358 177.241 176.870 0.021 0.000 1.205 129 L CA -0.109 54.739 54.840 0.013 0.000 0.945 129 L CB -2.363 39.700 42.059 0.007 0.000 1.929 129 L HN 0.414 nan 8.230 nan 0.000 0.934 130 V N 0.081 120.010 119.914 0.026 0.000 2.881 130 V HA 0.159 4.279 4.120 -0.000 0.000 0.303 130 V C 1.366 177.478 176.094 0.031 0.000 1.070 130 V CA 0.173 62.487 62.300 0.024 0.000 1.074 130 V CB 1.781 33.617 31.823 0.021 0.000 1.012 130 V HN 0.373 nan 8.190 nan 0.000 0.482 131 S N 4.583 120.297 115.700 0.023 0.000 2.558 131 S HA 0.267 4.737 4.470 -0.000 0.000 0.291 131 S C -0.122 174.504 174.600 0.044 0.000 1.306 131 S CA 0.134 58.353 58.200 0.032 0.000 1.056 131 S CB -0.217 62.980 63.200 -0.005 0.000 0.836 131 S HN 0.561 nan 8.310 nan 0.000 0.504 132 I N -1.149 119.485 120.570 0.107 0.000 3.174 132 I HA 1.019 5.189 4.170 -0.000 0.000 0.313 132 I C 0.130 176.363 176.117 0.194 0.000 1.155 132 I CA -1.233 60.151 61.300 0.139 0.000 0.977 132 I CB 2.139 40.238 38.000 0.165 0.000 1.248 132 I HN 0.676 nan 8.210 nan 0.000 0.453 133 G N 0.493 109.393 108.800 0.167 0.000 2.663 133 G HA2 0.649 4.609 3.960 -0.000 0.000 0.299 133 G HA3 0.649 4.609 3.960 -0.000 0.000 0.299 133 G C -1.733 173.288 174.900 0.202 0.000 1.372 133 G CA -0.536 44.595 45.100 0.053 0.000 0.781 133 G HN 0.637 nan 8.290 nan 0.000 0.491 134 T N 0.686 115.337 114.554 0.163 0.000 2.848 134 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 134 T C -0.384 174.476 174.700 0.265 0.000 0.995 134 T CA -0.097 62.161 62.100 0.264 0.000 0.970 134 T CB 1.087 70.149 68.868 0.324 0.000 0.976 134 T HN 0.410 nan 8.240 nan 0.000 0.441 135 I N 4.220 124.956 120.570 0.276 0.000 2.530 135 I HA 0.714 4.884 4.170 -0.000 0.000 0.297 135 I C -0.837 175.485 176.117 0.342 0.000 1.011 135 I CA -1.164 60.267 61.300 0.219 0.000 1.107 135 I CB 1.551 39.638 38.000 0.145 0.000 1.285 135 I HN 0.643 nan 8.210 nan 0.000 0.436 136 F N 2.458 122.509 119.950 0.169 0.000 2.631 136 F HA 0.933 5.460 4.527 -0.000 0.000 0.308 136 F C -0.476 175.369 175.800 0.075 0.000 1.097 136 F CA -0.923 57.170 58.000 0.156 0.000 0.952 136 F CB 1.638 40.690 39.000 0.086 0.000 1.307 136 F HN 0.430 nan 8.300 nan 0.000 0.450 137 G N 2.328 111.283 108.800 0.258 0.000 2.701 137 G HA2 0.680 4.640 3.960 -0.000 0.000 0.300 137 G HA3 0.680 4.640 3.960 -0.000 0.000 0.300 137 G C -1.927 172.992 174.900 0.032 0.000 1.410 137 G CA -0.930 44.181 45.100 0.019 0.000 1.014 137 G HN 0.805 nan 8.290 nan 0.000 0.509 138 I N 1.275 121.745 120.570 -0.167 0.000 2.465 138 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 138 I C -1.088 174.866 176.117 -0.272 0.000 1.014 138 I CA -0.867 60.380 61.300 -0.090 0.000 1.093 138 I CB 2.048 40.017 38.000 -0.050 0.000 1.267 138 I HN 0.387 nan 8.210 nan 0.000 0.431 139 Y N 3.838 124.224 120.300 0.143 0.000 2.524 139 Y HA 0.537 5.086 4.550 -0.000 0.000 0.344 139 Y C 0.083 176.101 175.900 0.197 0.000 1.012 139 Y CA -0.841 57.334 58.100 0.126 0.000 1.068 139 Y CB 1.728 40.227 38.460 0.066 0.000 1.249 139 Y HN 0.426 nan 8.280 nan 0.000 0.468 140 R N 2.364 123.023 120.500 0.265 0.000 2.297 140 R HA 0.242 4.582 4.340 -0.000 0.000 0.308 140 R C -0.444 175.855 176.300 -0.002 0.000 1.029 140 R CA -0.820 55.283 56.100 0.005 0.000 0.929 140 R CB 0.695 30.986 30.300 -0.016 0.000 1.046 140 R HN 0.715 nan 8.270 nan 0.000 0.461 141 K N 3.445 123.792 120.400 -0.089 0.000 2.402 141 K HA -0.119 4.201 4.320 -0.000 0.000 0.279 141 K C -0.269 176.303 176.600 -0.047 0.000 1.082 141 K CA 0.324 56.581 56.287 -0.050 0.000 1.080 141 K CB 0.196 32.654 32.500 -0.069 0.000 0.899 141 K HN 0.439 nan 8.250 nan 0.000 0.469 142 N N 2.887 121.573 118.700 -0.023 0.000 3.324 142 N HA 0.071 4.811 4.740 -0.000 0.000 0.302 142 N C -1.807 173.689 175.510 -0.025 0.000 1.360 142 N CA -0.152 52.887 53.050 -0.018 0.000 1.190 142 N CB 0.476 38.962 38.487 -0.002 0.000 1.462 142 N HN 0.501 nan 8.380 nan 0.000 0.532 143 S N -1.069 114.613 115.700 -0.030 0.000 2.565 143 S HA 0.259 4.729 4.470 -0.000 0.000 0.274 143 S C 0.453 175.036 174.600 -0.028 0.000 1.144 143 S CA -0.356 57.828 58.200 -0.027 0.000 0.849 143 S CB 0.230 63.413 63.200 -0.029 0.000 1.103 143 S HN 0.325 nan 8.310 nan 0.000 0.455 144 T N -0.338 114.202 114.554 -0.023 0.000 3.040 144 T HA 0.284 4.634 4.350 -0.000 0.000 0.250 144 T C 0.208 174.896 174.700 -0.020 0.000 1.058 144 T CA 0.014 62.101 62.100 -0.022 0.000 0.988 144 T CB -0.406 68.451 68.868 -0.017 0.000 0.993 144 T HN 0.527 nan 8.240 nan 0.000 0.519 145 D N 2.186 122.574 120.400 -0.020 0.000 2.346 145 D HA 0.285 4.925 4.640 -0.000 0.000 0.249 145 D C 0.309 176.597 176.300 -0.020 0.000 1.308 145 D CA -0.272 53.717 54.000 -0.019 0.000 0.987 145 D CB 0.243 41.032 40.800 -0.019 0.000 1.114 145 D HN 0.286 nan 8.370 nan 0.000 0.529 146 E N 0.923 121.113 120.200 -0.018 0.000 2.316 146 E HA 0.178 4.527 4.350 -0.000 0.000 0.275 146 E C -2.280 174.308 176.600 -0.019 0.000 1.029 146 E CA -1.739 54.650 56.400 -0.018 0.000 0.871 146 E CB 0.419 30.110 29.700 -0.015 0.000 1.022 146 E HN 0.086 nan 8.360 nan 0.000 0.418 147 P HA -0.040 nan 4.420 nan 0.000 0.262 147 P C -0.977 176.313 177.300 -0.017 0.000 1.182 147 P CA 0.256 63.344 63.100 -0.019 0.000 0.761 147 P CB 0.589 32.278 31.700 -0.017 0.000 0.795 148 S N 0.587 116.276 115.700 -0.019 0.000 2.752 148 S HA 0.214 4.684 4.470 -0.000 0.000 0.284 148 S C 0.981 175.566 174.600 -0.024 0.000 1.189 148 S CA -0.782 57.406 58.200 -0.019 0.000 0.835 148 S CB 1.340 64.528 63.200 -0.020 0.000 1.192 148 S HN 0.403 nan 8.310 nan 0.000 0.506 149 E N 0.681 120.866 120.200 -0.026 0.000 2.160 149 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 149 E C 1.482 178.050 176.600 -0.052 0.000 0.991 149 E CA 1.304 57.682 56.400 -0.037 0.000 0.810 149 E CB -0.215 29.464 29.700 -0.035 0.000 0.742 149 E HN 0.567 nan 8.360 nan 0.000 0.466 150 K N 0.435 120.806 120.400 -0.048 0.000 2.152 150 K HA -0.157 4.162 4.320 -0.000 0.000 0.206 150 K C 1.599 178.153 176.600 -0.076 0.000 1.048 150 K CA 1.372 57.624 56.287 -0.058 0.000 0.933 150 K CB -0.016 32.456 32.500 -0.045 0.000 0.721 150 K HN 0.195 nan 8.250 nan 0.000 0.447 151 D N 0.538 120.899 120.400 -0.065 0.000 2.309 151 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 151 D C 1.418 177.646 176.300 -0.120 0.000 0.968 151 D CA 0.959 54.916 54.000 -0.073 0.000 0.882 151 D CB 0.148 40.925 40.800 -0.040 0.000 0.918 151 D HN 0.258 nan 8.370 nan 0.000 0.503 152 A N 0.116 122.862 122.820 -0.123 0.000 2.267 152 A HA 0.152 4.472 4.320 -0.000 0.000 0.213 152 A C 1.485 178.920 177.584 -0.249 0.000 1.192 152 A CA -0.187 51.747 52.037 -0.172 0.000 0.851 152 A CB 0.029 18.983 19.000 -0.075 0.000 0.881 152 A HN 0.117 nan 8.150 nan 0.000 0.494 153 L N 1.189 122.293 121.223 -0.200 0.000 2.998 153 L HA 0.174 4.514 4.340 -0.000 0.000 0.234 153 L C -0.040 176.705 176.870 -0.207 0.000 1.350 153 L CA -0.085 54.648 54.840 -0.178 0.000 1.202 153 L CB -0.382 41.609 42.059 -0.113 0.000 1.583 153 L HN 0.437 nan 8.230 nan 0.000 0.456 154 Q N 1.519 121.104 119.800 -0.357 0.000 2.215 154 Q HA 0.436 4.776 4.340 -0.000 0.000 0.256 154 Q C -2.247 173.621 176.000 -0.219 0.000 0.972 154 Q CA -1.966 53.647 55.803 -0.317 0.000 0.889 154 Q CB 1.661 30.113 28.738 -0.476 0.000 1.281 154 Q HN 0.045 nan 8.270 nan 0.000 0.456 155 P HA -0.002 nan 4.420 nan 0.000 0.278 155 P C 0.286 177.691 177.300 0.174 0.000 1.238 155 P CA 0.031 63.152 63.100 0.034 0.000 0.794 155 P CB 0.898 32.619 31.700 0.036 0.000 0.955 156 G N 2.901 111.817 108.800 0.193 0.000 2.507 156 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.221 156 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.221 156 G C 1.623 176.663 174.900 0.233 0.000 1.119 156 G CA 0.570 45.824 45.100 0.257 0.000 0.751 156 G HN 0.436 nan 8.290 nan 0.000 0.574 157 R N 0.755 121.370 120.500 0.191 0.000 2.200 157 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 157 R C 1.595 178.006 176.300 0.186 0.000 1.127 157 R CA 1.196 57.402 56.100 0.177 0.000 0.989 157 R CB -0.335 30.036 30.300 0.118 0.000 0.869 157 R HN 0.299 nan 8.270 nan 0.000 0.459 158 N N -0.413 118.426 118.700 0.232 0.000 2.398 158 N HA 0.050 4.790 4.740 -0.000 0.000 0.188 158 N C -0.369 175.240 175.510 0.165 0.000 1.122 158 N CA 0.132 53.327 53.050 0.242 0.000 0.866 158 N CB 0.088 38.750 38.487 0.292 0.000 0.970 158 N HN 0.175 nan 8.380 nan 0.000 0.462 159 L N 1.045 122.216 121.223 -0.088 0.000 2.490 159 L HA -0.011 4.329 4.340 -0.000 0.000 0.274 159 L C 1.547 178.196 176.870 -0.370 0.000 1.201 159 L CA -0.237 54.247 54.840 -0.595 0.000 0.869 159 L CB 0.761 42.267 42.059 -0.921 0.000 1.123 159 L HN 0.021 nan 8.230 nan 0.000 0.484 160 V N -0.003 119.736 119.914 -0.291 0.000 3.644 160 V HA 0.561 4.680 4.120 -0.000 0.000 0.267 160 V C 0.537 176.544 176.094 -0.145 0.000 1.277 160 V CA 0.575 62.816 62.300 -0.099 0.000 1.096 160 V CB -0.024 31.826 31.823 0.047 0.000 0.828 160 V HN 0.743 nan 8.190 nan 0.000 0.446 161 A N -0.418 122.209 122.820 -0.322 0.000 2.565 161 A HA 0.927 5.247 4.320 -0.000 0.000 0.298 161 A C -0.748 176.661 177.584 -0.291 0.000 1.062 161 A CA 0.147 52.062 52.037 -0.204 0.000 0.723 161 A CB 1.117 20.083 19.000 -0.057 0.000 1.282 161 A HN 1.671 nan 8.150 nan 0.000 0.400 162 A N 0.488 123.180 122.820 -0.213 0.000 2.587 162 A HA 1.059 5.378 4.320 -0.000 0.000 0.293 162 A C -0.005 177.335 177.584 -0.408 0.000 1.087 162 A CA 0.051 51.910 52.037 -0.297 0.000 0.692 162 A CB 1.402 20.205 19.000 -0.328 0.000 1.291 162 A HN 2.757 nan 8.150 nan 0.000 0.407 163 G N -0.915 107.241 108.800 -1.073 0.000 2.341 163 G HA2 0.688 4.648 3.960 -0.000 0.000 0.299 163 G HA3 0.688 4.648 3.960 -0.000 0.000 0.299 163 G C -1.528 172.716 174.900 -1.094 0.000 1.274 163 G CA 0.351 44.824 45.100 -1.045 0.000 0.853 163 G HN 2.224 nan 8.290 nan 0.000 0.493 164 Y N -2.660 117.345 120.300 -0.491 0.000 2.656 164 Y HA 0.847 5.397 4.550 -0.000 0.000 0.334 164 Y C -0.432 175.439 175.900 -0.048 0.000 1.179 164 Y CA -1.406 56.578 58.100 -0.193 0.000 1.050 164 Y CB 1.200 39.551 38.460 -0.183 0.000 1.308 164 Y HN 1.442 nan 8.280 nan 0.000 0.456 165 A N 2.265 125.166 122.820 0.134 0.000 2.318 165 A HA 0.709 5.029 4.320 -0.000 0.000 0.317 165 A C -2.006 175.365 177.584 -0.356 0.000 1.159 165 A CA -0.669 51.295 52.037 -0.121 0.000 0.799 165 A CB 1.180 20.102 19.000 -0.129 0.000 1.194 165 A HN 0.933 nan 8.150 nan 0.000 0.479 166 L N 2.965 123.982 121.223 -0.343 0.000 2.305 166 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 166 L C -1.616 174.989 176.870 -0.442 0.000 1.013 166 L CA -0.369 54.248 54.840 -0.372 0.000 0.819 166 L CB 0.593 42.516 42.059 -0.227 0.000 1.227 166 L HN 0.557 nan 8.230 nan 0.000 0.417 167 Y N 5.459 125.773 120.300 0.024 0.000 2.802 167 Y HA 0.634 5.184 4.550 -0.000 0.000 0.330 167 Y C 0.960 176.858 175.900 -0.003 0.000 1.193 167 Y CA -0.178 57.933 58.100 0.018 0.000 1.427 167 Y CB 0.326 38.800 38.460 0.023 0.000 1.357 167 Y HN 0.737 nan 8.280 nan 0.000 0.501 168 G N 0.355 109.187 108.800 0.053 0.000 3.134 168 G HA2 0.153 4.113 3.960 -0.000 0.000 0.158 168 G HA3 0.153 4.113 3.960 -0.000 0.000 0.158 168 G C 1.052 175.975 174.900 0.039 0.000 1.334 168 G CA -0.022 45.096 45.100 0.030 0.000 1.001 168 G HN 0.394 nan 8.290 nan 0.000 0.600 169 S N -0.637 115.079 115.700 0.026 0.000 2.419 169 S HA 0.326 4.796 4.470 -0.000 0.000 0.233 169 S C 0.971 175.588 174.600 0.029 0.000 1.016 169 S CA 1.211 59.428 58.200 0.028 0.000 0.974 169 S CB -0.305 62.911 63.200 0.028 0.000 0.786 169 S HN 1.315 nan 8.310 nan 0.000 0.492 170 A N 0.112 122.948 122.820 0.027 0.000 2.532 170 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 170 A C -0.580 177.026 177.584 0.037 0.000 1.143 170 A CA -0.731 51.324 52.037 0.030 0.000 0.728 170 A CB 1.118 20.132 19.000 0.023 0.000 1.317 170 A HN 0.133 nan 8.150 nan 0.000 0.414 171 T N 1.419 116.009 114.554 0.060 0.000 2.749 171 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 171 T C -0.465 174.290 174.700 0.091 0.000 0.970 171 T CA 0.183 62.338 62.100 0.091 0.000 0.980 171 T CB 0.444 69.428 68.868 0.194 0.000 0.924 171 T HN 0.585 nan 8.240 nan 0.000 0.456 172 M N 4.467 124.072 119.600 0.008 0.000 2.393 172 M HA 0.624 5.104 4.480 -0.000 0.000 0.316 172 M C -1.766 174.517 176.300 -0.028 0.000 1.087 172 M CA -0.898 54.408 55.300 0.010 0.000 0.937 172 M CB 1.579 34.087 32.600 -0.153 0.000 1.668 172 M HN 0.559 nan 8.290 nan 0.000 0.438 173 L N 5.501 126.724 121.223 -0.000 0.000 2.305 173 L HA 0.766 5.106 4.340 -0.000 0.000 0.284 173 L C -1.579 175.200 176.870 -0.152 0.000 1.013 173 L CA -0.692 54.039 54.840 -0.181 0.000 0.819 173 L CB 1.340 43.059 42.059 -0.566 0.000 1.227 173 L HN 0.590 nan 8.230 nan 0.000 0.417 174 V N 6.084 125.779 119.914 -0.364 0.000 2.384 174 V HA 0.402 4.522 4.120 -0.000 0.000 0.287 174 V C -0.442 175.465 176.094 -0.310 0.000 1.020 174 V CA -0.534 61.504 62.300 -0.437 0.000 0.850 174 V CB 1.582 32.800 31.823 -1.008 0.000 0.987 174 V HN 0.540 nan 8.190 nan 0.000 0.436 175 L N 5.293 126.472 121.223 -0.072 0.000 2.333 175 L HA 0.939 5.279 4.340 -0.000 0.000 0.280 175 L C -0.046 176.861 176.870 0.061 0.000 1.004 175 L CA -0.275 54.585 54.840 0.033 0.000 0.820 175 L CB 1.508 43.631 42.059 0.107 0.000 1.247 175 L HN 0.709 nan 8.230 nan 0.000 0.416 176 A N 6.493 129.372 122.820 0.098 0.000 2.343 176 A HA 0.924 5.244 4.320 -0.000 0.000 0.316 176 A C -0.763 177.031 177.584 0.351 0.000 1.104 176 A CA -0.565 51.582 52.037 0.184 0.000 0.768 176 A CB 1.093 20.200 19.000 0.178 0.000 1.213 176 A HN 0.792 nan 8.150 nan 0.000 0.456 177 M N 1.449 121.228 119.600 0.299 0.000 2.948 177 M HA 0.283 4.763 4.480 -0.000 0.000 0.278 177 M C 1.055 177.497 176.300 0.237 0.000 1.293 177 M CA -0.693 54.791 55.300 0.307 0.000 0.777 177 M CB 1.525 34.239 32.600 0.190 0.000 1.713 177 M HN 0.427 nan 8.290 nan 0.000 0.444 178 V N 1.623 121.661 119.914 0.206 0.000 2.317 178 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 178 V C 1.576 177.710 176.094 0.067 0.000 1.065 178 V CA 3.080 65.454 62.300 0.124 0.000 1.049 178 V CB -0.717 31.167 31.823 0.103 0.000 0.651 178 V HN 0.908 nan 8.190 nan 0.000 0.450 179 N N 0.365 119.114 118.700 0.082 0.000 2.381 179 N HA 0.275 5.015 4.740 -0.000 0.000 0.182 179 N C 0.742 176.292 175.510 0.066 0.000 1.025 179 N CA 1.094 54.187 53.050 0.071 0.000 0.888 179 N CB -0.171 38.369 38.487 0.088 0.000 0.965 179 N HN 0.780 nan 8.380 nan 0.000 0.438 180 G N -1.657 107.183 108.800 0.066 0.000 2.325 180 G HA2 0.136 4.096 3.960 -0.000 0.000 0.285 180 G HA3 0.136 4.096 3.960 -0.000 0.000 0.285 180 G C -1.902 173.026 174.900 0.046 0.000 1.303 180 G CA -0.579 44.539 45.100 0.030 0.000 0.970 180 G HN 0.015 nan 8.290 nan 0.000 0.490 181 V N 1.022 120.938 119.914 0.003 0.000 2.435 181 V HA 0.668 4.788 4.120 -0.000 0.000 0.290 181 V C -0.106 175.951 176.094 -0.061 0.000 1.030 181 V CA -0.693 61.597 62.300 -0.016 0.000 0.881 181 V CB 1.450 33.246 31.823 -0.044 0.000 0.983 181 V HN 0.718 nan 8.190 nan 0.000 0.445 182 N N 2.196 120.839 118.700 -0.095 0.000 2.225 182 N HA 0.639 5.379 4.740 -0.000 0.000 0.298 182 N C -1.378 173.940 175.510 -0.320 0.000 1.076 182 N CA -0.468 52.406 53.050 -0.293 0.000 0.792 182 N CB 1.895 40.079 38.487 -0.505 0.000 1.498 182 N HN 0.610 nan 8.380 nan 0.000 0.474 183 C N 1.721 120.736 119.300 -0.474 0.000 2.322 183 C HA 0.590 5.049 4.460 -0.000 0.000 0.324 183 C C -0.989 173.698 174.990 -0.505 0.000 1.284 183 C CA -0.817 58.019 59.018 -0.303 0.000 1.606 183 C CB -1.189 26.476 27.740 -0.125 0.000 2.251 183 C HN 0.586 nan 8.230 nan 0.000 0.502 184 F N 2.794 122.674 119.950 -0.117 0.000 2.493 184 F HA 0.575 5.102 4.527 -0.000 0.000 0.329 184 F C 0.193 176.059 175.800 0.110 0.000 1.126 184 F CA -0.765 57.220 58.000 -0.024 0.000 0.937 184 F CB 1.228 40.197 39.000 -0.051 0.000 1.146 184 F HN 0.459 nan 8.300 nan 0.000 0.442 185 M N 4.555 124.309 119.600 0.257 0.000 2.238 185 M HA 0.492 4.972 4.480 -0.000 0.000 0.350 185 M C -1.270 175.137 176.300 0.178 0.000 1.138 185 M CA -1.171 54.249 55.300 0.200 0.000 1.040 185 M CB 1.217 33.867 32.600 0.084 0.000 1.639 185 M HN 0.637 nan 8.290 nan 0.000 0.451 186 L N 5.290 126.561 121.223 0.081 0.000 2.361 186 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 186 L C -0.600 176.178 176.870 -0.154 0.000 1.113 186 L CA 0.515 55.196 54.840 -0.265 0.000 0.849 186 L CB 0.413 42.214 42.059 -0.429 0.000 1.155 186 L HN 0.604 nan 8.230 nan 0.000 0.452 187 D N 7.623 127.925 120.400 -0.163 0.000 2.411 187 D HA 0.225 4.865 4.640 -0.000 0.000 0.225 187 D C -1.780 174.446 176.300 -0.123 0.000 1.156 187 D CA -1.986 51.956 54.000 -0.096 0.000 0.874 187 D CB 1.546 42.309 40.800 -0.063 0.000 1.034 187 D HN 0.426 nan 8.370 nan 0.000 0.502 188 P HA -0.115 nan 4.420 nan 0.000 0.222 188 P C 1.053 178.309 177.300 -0.073 0.000 1.147 188 P CA 0.544 63.588 63.100 -0.094 0.000 0.790 188 P CB 0.333 31.995 31.700 -0.064 0.000 0.780 189 A N 0.833 123.618 122.820 -0.058 0.000 1.902 189 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 189 A C 1.879 179.434 177.584 -0.047 0.000 1.181 189 A CA 2.124 54.134 52.037 -0.044 0.000 0.623 189 A CB -1.147 17.833 19.000 -0.032 0.000 0.818 189 A HN 0.306 nan 8.150 nan 0.000 0.443 190 I N -3.929 116.607 120.570 -0.055 0.000 4.018 190 I HA 0.487 4.657 4.170 -0.000 0.000 0.337 190 I C 1.092 177.166 176.117 -0.071 0.000 1.327 190 I CA -0.352 60.917 61.300 -0.051 0.000 1.100 190 I CB -0.634 37.345 38.000 -0.036 0.000 1.025 190 I HN 0.410 nan 8.210 nan 0.000 0.396 191 G N 1.148 109.882 108.800 -0.110 0.000 2.333 191 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.296 191 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.296 191 G C -0.210 174.589 174.900 -0.169 0.000 1.059 191 G CA 0.571 45.578 45.100 -0.155 0.000 1.050 191 G HN 0.600 nan 8.290 nan 0.000 0.508 192 E N -1.136 118.946 120.200 -0.197 0.000 2.292 192 E HA 0.701 5.051 4.350 -0.000 0.000 0.272 192 E C -0.552 175.947 176.600 -0.167 0.000 0.881 192 E CA -0.909 55.420 56.400 -0.118 0.000 0.754 192 E CB 0.830 30.516 29.700 -0.023 0.000 1.201 192 E HN 0.100 nan 8.360 nan 0.000 0.425 193 F N 3.814 123.775 119.950 0.017 0.000 2.411 193 F HA 0.375 4.902 4.527 -0.000 0.000 0.350 193 F C 0.109 175.994 175.800 0.141 0.000 1.114 193 F CA -0.607 57.430 58.000 0.063 0.000 1.135 193 F CB 0.656 39.666 39.000 0.017 0.000 1.120 193 F HN 0.249 nan 8.300 nan 0.000 0.495 194 I N 4.927 125.676 120.570 0.298 0.000 2.359 194 I HA 0.164 4.334 4.170 -0.000 0.000 0.294 194 I C -0.213 176.022 176.117 0.197 0.000 0.987 194 I CA -0.993 60.443 61.300 0.227 0.000 1.225 194 I CB 1.322 39.384 38.000 0.103 0.000 1.366 194 I HN 0.378 nan 8.210 nan 0.000 0.466 195 L N 8.510 129.815 121.223 0.137 0.000 2.562 195 L HA 0.057 4.397 4.340 -0.000 0.000 0.271 195 L C 0.825 177.557 176.870 -0.231 0.000 1.167 195 L CA 0.623 55.248 54.840 -0.358 0.000 0.917 195 L CB 0.534 42.373 42.059 -0.366 0.000 1.187 195 L HN 0.534 nan 8.230 nan 0.000 0.482 196 V N -0.110 119.643 119.914 -0.269 0.000 3.604 196 V HA 0.492 4.612 4.120 -0.000 0.000 0.277 196 V C -0.009 175.993 176.094 -0.153 0.000 1.399 196 V CA 0.119 62.333 62.300 -0.143 0.000 1.034 196 V CB 0.405 32.188 31.823 -0.066 0.000 0.824 196 V HN 0.753 nan 8.190 nan 0.000 0.439 197 D N 0.993 121.247 120.400 -0.243 0.000 2.616 197 D HA 0.386 5.026 4.640 -0.000 0.000 0.238 197 D C -0.851 175.295 176.300 -0.257 0.000 1.354 197 D CA -0.173 53.714 54.000 -0.188 0.000 0.970 197 D CB 2.195 42.917 40.800 -0.131 0.000 1.369 197 D HN 0.287 nan 8.370 nan 0.000 0.585 198 R N 2.590 122.980 120.500 -0.184 0.000 2.474 198 R HA 0.317 4.657 4.340 -0.000 0.000 0.295 198 R C -0.524 175.721 176.300 -0.091 0.000 0.980 198 R CA -0.319 55.684 56.100 -0.163 0.000 0.934 198 R CB 0.787 31.027 30.300 -0.100 0.000 1.101 198 R HN 0.398 nan 8.270 nan 0.000 0.469 199 D N 2.363 122.723 120.400 -0.066 0.000 2.740 199 D HA -0.144 4.496 4.640 -0.000 0.000 0.231 199 D C -0.785 175.490 176.300 -0.042 0.000 1.194 199 D CA 0.565 54.549 54.000 -0.028 0.000 0.673 199 D CB -0.536 40.264 40.800 -0.000 0.000 0.995 199 D HN 0.221 nan 8.370 nan 0.000 0.411 200 V N 2.057 121.935 119.914 -0.061 0.000 2.694 200 V HA 0.063 4.183 4.120 -0.000 0.000 0.306 200 V C 1.025 177.094 176.094 -0.042 0.000 1.054 200 V CA 0.433 62.699 62.300 -0.057 0.000 1.161 200 V CB 1.029 32.810 31.823 -0.070 0.000 0.916 200 V HN 0.142 nan 8.190 nan 0.000 0.490 201 K N 3.754 124.134 120.400 -0.033 0.000 2.378 201 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 201 K C -0.676 175.912 176.600 -0.019 0.000 0.931 201 K CA -0.992 55.280 56.287 -0.025 0.000 0.794 201 K CB 2.674 35.163 32.500 -0.017 0.000 1.181 201 K HN 0.537 nan 8.250 nan 0.000 0.425 202 I N 1.461 122.022 120.570 -0.014 0.000 2.581 202 I HA 0.115 4.285 4.170 -0.000 0.000 0.288 202 I C 0.410 176.532 176.117 0.009 0.000 1.047 202 I CA -0.160 61.138 61.300 -0.003 0.000 1.374 202 I CB 0.588 38.590 38.000 0.004 0.000 1.423 202 I HN 0.427 nan 8.210 nan 0.000 0.549 203 K N 5.538 125.948 120.400 0.018 0.000 2.448 203 K HA 0.007 4.327 4.320 -0.000 0.000 0.278 203 K C 0.871 177.490 176.600 0.031 0.000 1.009 203 K CA 0.240 56.540 56.287 0.022 0.000 0.995 203 K CB 0.556 33.072 32.500 0.027 0.000 0.917 203 K HN 0.606 nan 8.250 nan 0.000 0.481 204 K N 2.168 122.585 120.400 0.028 0.000 2.209 204 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 204 K C 0.297 176.932 176.600 0.057 0.000 1.048 204 K CA 1.307 57.617 56.287 0.037 0.000 0.940 204 K CB 0.085 32.603 32.500 0.030 0.000 0.729 204 K HN 0.372 nan 8.250 nan 0.000 0.451 205 K N -0.168 120.267 120.400 0.057 0.000 2.535 205 K HA 0.265 4.585 4.320 -0.000 0.000 0.250 205 K C -0.811 175.821 176.600 0.053 0.000 0.948 205 K CA -0.562 55.776 56.287 0.085 0.000 0.796 205 K CB 1.956 34.508 32.500 0.086 0.000 1.216 205 K HN 0.061 nan 8.250 nan 0.000 0.432 206 G N 0.146 108.992 108.800 0.076 0.000 2.642 206 G HA2 0.379 4.339 3.960 -0.000 0.000 0.291 206 G HA3 0.379 4.339 3.960 -0.000 0.000 0.291 206 G C -0.229 174.475 174.900 -0.327 0.000 1.345 206 G CA -0.562 44.523 45.100 -0.025 0.000 1.043 206 G HN 0.602 nan 8.290 nan 0.000 0.528 207 S N -1.352 114.068 115.700 -0.468 0.000 3.021 207 S HA 0.470 4.940 4.470 -0.000 0.000 0.252 207 S C -0.176 174.106 174.600 -0.531 0.000 0.996 207 S CA -0.361 57.242 58.200 -0.995 0.000 1.084 207 S CB -0.372 62.516 63.200 -0.520 0.000 1.021 207 S HN 0.387 nan 8.310 nan 0.000 0.566 208 I N 2.296 122.805 120.570 -0.103 0.000 2.619 208 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 208 I C -1.291 175.098 176.117 0.455 0.000 1.100 208 I CA -1.257 60.159 61.300 0.194 0.000 1.043 208 I CB 2.240 40.315 38.000 0.126 0.000 1.239 208 I HN 0.402 nan 8.210 nan 0.000 0.420 209 Y N 3.107 123.605 120.300 0.331 0.000 2.429 209 Y HA 0.784 5.334 4.550 -0.000 0.000 0.342 209 Y C -0.585 175.454 175.900 0.232 0.000 1.004 209 Y CA -1.240 57.034 58.100 0.290 0.000 1.075 209 Y CB 1.816 40.410 38.460 0.223 0.000 1.214 209 Y HN 0.403 nan 8.280 nan 0.000 0.455 210 S N 5.645 121.496 115.700 0.252 0.000 2.707 210 S HA 0.762 5.232 4.470 -0.000 0.000 0.312 210 S C -1.331 173.364 174.600 0.159 0.000 1.116 210 S CA -0.535 57.813 58.200 0.247 0.000 1.078 210 S CB 0.067 63.566 63.200 0.499 0.000 0.997 210 S HN 0.825 nan 8.310 nan 0.000 0.477 211 I N 3.761 124.316 120.570 -0.024 0.000 2.947 211 I HA 0.389 4.559 4.170 -0.000 0.000 0.301 211 I C -1.537 174.069 176.117 -0.851 0.000 1.453 211 I CA -0.721 60.344 61.300 -0.391 0.000 0.984 211 I CB 1.868 39.751 38.000 -0.195 0.000 1.333 211 I HN 0.543 nan 8.210 nan 0.000 0.475 212 N N 4.649 122.739 118.700 -1.017 0.000 2.439 212 N HA 0.155 4.895 4.740 -0.000 0.000 0.243 212 N C 0.239 175.729 175.510 -0.033 0.000 1.088 212 N CA 0.229 52.875 53.050 -0.673 0.000 0.940 212 N CB 0.691 39.005 38.487 -0.290 0.000 1.180 212 N HN 0.576 nan 8.380 nan 0.000 0.505 213 E N 1.565 121.766 120.200 0.001 0.000 2.516 213 E HA -0.035 4.315 4.350 -0.000 0.000 0.199 213 E C 1.349 177.940 176.600 -0.015 0.000 1.069 213 E CA 0.098 56.608 56.400 0.183 0.000 0.876 213 E CB 0.180 29.981 29.700 0.169 0.000 0.843 213 E HN 0.712 nan 8.360 nan 0.000 0.530 214 G N 0.249 108.950 108.800 -0.166 0.000 2.509 214 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 214 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 214 G C 0.806 175.400 174.900 -0.510 0.000 1.124 214 G CA 0.281 45.181 45.100 -0.333 0.000 0.776 214 G HN 0.293 nan 8.290 nan 0.000 0.547 215 Y N 0.624 120.671 120.300 -0.422 0.000 2.532 215 Y HA 0.458 5.008 4.550 -0.000 0.000 0.283 215 Y C 2.425 177.572 175.900 -1.254 0.000 1.181 215 Y CA -0.378 57.311 58.100 -0.686 0.000 1.256 215 Y CB 0.074 38.148 38.460 -0.643 0.000 1.112 215 Y HN 0.204 nan 8.280 nan 0.000 0.521 216 A N 1.506 123.859 122.820 -0.779 0.000 1.903 216 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 216 A C 2.263 179.654 177.584 -0.322 0.000 1.191 216 A CA 2.426 54.158 52.037 -0.507 0.000 0.638 216 A CB -0.524 18.426 19.000 -0.083 0.000 0.823 216 A HN 0.643 nan 8.150 nan 0.000 0.451 217 K N -0.324 119.936 120.400 -0.233 0.000 2.442 217 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 217 K C 1.088 177.624 176.600 -0.108 0.000 1.042 217 K CA 1.663 57.878 56.287 -0.120 0.000 0.958 217 K CB -0.143 32.305 32.500 -0.087 0.000 0.766 217 K HN 0.595 nan 8.250 nan 0.000 0.474 218 E N -0.052 120.029 120.200 -0.199 0.000 2.460 218 E HA 0.123 4.473 4.350 -0.000 0.000 0.200 218 E C -0.556 176.040 176.600 -0.006 0.000 1.011 218 E CA -0.511 55.830 56.400 -0.100 0.000 0.912 218 E CB 0.186 29.840 29.700 -0.076 0.000 0.953 218 E HN 0.092 nan 8.360 nan 0.000 0.494 219 F N 2.894 122.853 119.950 0.015 0.000 2.506 219 F HA 0.039 4.566 4.527 -0.000 0.000 0.351 219 F C 1.070 176.856 175.800 -0.024 0.000 1.136 219 F CA -1.506 56.487 58.000 -0.013 0.000 1.298 219 F CB 0.033 39.018 39.000 -0.025 0.000 1.145 219 F HN -0.030 nan 8.300 nan 0.000 0.593 220 D N 2.465 122.972 120.400 0.178 0.000 2.371 220 D HA 0.179 4.819 4.640 -0.000 0.000 0.242 220 D C -2.194 174.080 176.300 -0.044 0.000 1.218 220 D CA -1.613 52.417 54.000 0.050 0.000 0.945 220 D CB -0.011 40.813 40.800 0.041 0.000 1.137 220 D HN 0.152 nan 8.370 nan 0.000 0.464 221 P HA -0.119 nan 4.420 nan 0.000 0.218 221 P C 1.089 178.164 177.300 -0.376 0.000 1.148 221 P CA 2.214 65.237 63.100 -0.128 0.000 0.822 221 P CB -0.022 31.687 31.700 0.014 0.000 0.784 222 A N -0.480 121.919 122.820 -0.701 0.000 1.873 222 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 222 A C 2.111 179.367 177.584 -0.548 0.000 1.186 222 A CA 1.317 52.804 52.037 -0.917 0.000 0.616 222 A CB -1.434 16.559 19.000 -1.678 0.000 0.823 222 A HN 0.012 nan 8.150 nan 0.000 0.442 223 I N 0.249 120.541 120.570 -0.464 0.000 2.226 223 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 223 I C 2.541 178.528 176.117 -0.218 0.000 1.100 223 I CA 2.004 63.105 61.300 -0.332 0.000 1.374 223 I CB -1.947 35.788 38.000 -0.442 0.000 1.057 223 I HN 0.250 nan 8.210 nan 0.000 0.413 224 T N 0.323 114.793 114.554 -0.139 0.000 2.684 224 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 224 T C 1.866 176.531 174.700 -0.060 0.000 1.036 224 T CA 1.768 63.847 62.100 -0.035 0.000 1.148 224 T CB -0.238 68.645 68.868 0.026 0.000 0.863 224 T HN 0.401 nan 8.240 nan 0.000 0.436 225 E N -0.552 119.604 120.200 -0.074 0.000 2.110 225 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 225 E C 2.002 178.558 176.600 -0.073 0.000 0.988 225 E CA 0.826 57.196 56.400 -0.050 0.000 0.804 225 E CB -0.163 29.537 29.700 0.000 0.000 0.745 225 E HN 0.612 nan 8.360 nan 0.000 0.458 226 Y N 1.180 121.351 120.300 -0.214 0.000 2.145 226 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 226 Y C 2.041 177.767 175.900 -0.289 0.000 1.145 226 Y CA 1.525 59.480 58.100 -0.241 0.000 1.148 226 Y CB -0.159 38.144 38.460 -0.262 0.000 0.981 226 Y HN 0.064 nan 8.280 nan 0.000 0.507 227 I N 0.317 120.723 120.570 -0.273 0.000 2.208 227 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 227 I C 2.285 178.190 176.117 -0.354 0.000 1.097 227 I CA 1.435 62.484 61.300 -0.418 0.000 1.363 227 I CB -1.437 36.437 38.000 -0.211 0.000 1.051 227 I HN 0.364 nan 8.210 nan 0.000 0.413 228 Q N 0.323 120.016 119.800 -0.178 0.000 2.124 228 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 228 Q C 2.361 178.327 176.000 -0.056 0.000 0.977 228 Q CA 1.273 57.051 55.803 -0.041 0.000 0.850 228 Q CB -0.430 28.280 28.738 -0.046 0.000 0.901 228 Q HN 0.466 nan 8.270 nan 0.000 0.429 229 R N 0.284 120.656 120.500 -0.215 0.000 2.148 229 R HA -0.079 4.261 4.340 -0.000 0.000 0.227 229 R C 1.711 177.793 176.300 -0.363 0.000 1.103 229 R CA 0.795 56.749 56.100 -0.243 0.000 0.983 229 R CB 0.286 30.411 30.300 -0.291 0.000 0.874 229 R HN -0.021 nan 8.270 nan 0.000 0.451 230 K N 0.311 120.368 120.400 -0.571 0.000 2.228 230 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 230 K C 1.678 178.089 176.600 -0.315 0.000 1.051 230 K CA 1.114 57.022 56.287 -0.633 0.000 0.960 230 K CB 0.161 32.061 32.500 -1.000 0.000 0.743 230 K HN 0.217 nan 8.250 nan 0.000 0.458 231 K N -0.669 119.579 120.400 -0.253 0.000 2.166 231 K HA 0.094 4.414 4.320 -0.000 0.000 0.201 231 K C 0.219 176.546 176.600 -0.455 0.000 1.052 231 K CA 0.567 56.701 56.287 -0.256 0.000 0.969 231 K CB 0.277 32.692 32.500 -0.142 0.000 0.761 231 K HN -0.050 nan 8.250 nan 0.000 0.459 232 F N 1.651 121.535 119.950 -0.110 0.000 2.531 232 F HA 0.292 4.819 4.527 -0.000 0.000 0.333 232 F C -2.521 173.225 175.800 -0.090 0.000 1.292 232 F CA -2.618 55.337 58.000 -0.076 0.000 1.184 232 F CB 0.915 39.875 39.000 -0.067 0.000 1.426 232 F HN -0.276 nan 8.300 nan 0.000 0.559 233 P HA -0.023 nan 4.420 nan 0.000 0.261 233 P C -1.663 175.648 177.300 0.019 0.000 1.183 233 P CA -0.817 62.275 63.100 -0.014 0.000 0.761 233 P CB 0.464 32.157 31.700 -0.012 0.000 0.785 234 P HA -0.166 nan 4.420 nan 0.000 0.221 234 P C 0.652 177.958 177.300 0.011 0.000 1.150 234 P CA 1.398 64.503 63.100 0.009 0.000 0.800 234 P CB 0.065 31.762 31.700 -0.006 0.000 0.787 235 D N -0.848 119.558 120.400 0.009 0.000 2.319 235 D HA -0.068 4.572 4.640 -0.000 0.000 0.230 235 D C 0.204 176.513 176.300 0.016 0.000 1.094 235 D CA -0.216 53.792 54.000 0.012 0.000 0.856 235 D CB -1.085 39.724 40.800 0.015 0.000 0.915 235 D HN -0.037 nan 8.370 nan 0.000 0.517 236 N N 0.231 118.942 118.700 0.018 0.000 2.741 236 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 236 N C -0.177 175.342 175.510 0.015 0.000 1.112 236 N CA 1.092 54.153 53.050 0.018 0.000 0.750 236 N CB -1.880 36.617 38.487 0.017 0.000 1.119 236 N HN 0.578 nan 8.380 nan 0.000 0.561 237 S N -0.798 114.915 115.700 0.021 0.000 2.641 237 S HA 0.661 5.131 4.470 -0.000 0.000 0.261 237 S C 0.738 175.353 174.600 0.025 0.000 1.257 237 S CA -0.265 57.951 58.200 0.027 0.000 0.983 237 S CB 1.563 64.792 63.200 0.048 0.000 0.990 237 S HN 0.439 nan 8.310 nan 0.000 0.572 238 A N 2.211 125.047 122.820 0.027 0.000 2.488 238 A HA 0.513 4.833 4.320 -0.000 0.000 0.249 238 A C -1.694 175.926 177.584 0.060 0.000 1.083 238 A CA -1.349 50.699 52.037 0.018 0.000 0.768 238 A CB -0.858 18.144 19.000 0.002 0.000 1.017 238 A HN 0.742 nan 8.150 nan 0.000 0.496 239 P HA 0.076 nan 4.420 nan 0.000 0.270 239 P C -0.807 176.621 177.300 0.214 0.000 1.223 239 P CA 0.059 63.207 63.100 0.080 0.000 0.785 239 P CB 0.302 31.977 31.700 -0.042 0.000 0.923 240 Y N -0.095 120.217 120.300 0.020 0.000 2.379 240 Y HA 0.353 4.903 4.550 -0.000 0.000 0.337 240 Y C 1.705 177.699 175.900 0.157 0.000 1.238 240 Y CA 0.307 58.473 58.100 0.111 0.000 1.405 240 Y CB -0.114 38.468 38.460 0.204 0.000 1.310 240 Y HN 0.425 nan 8.280 nan 0.000 0.569 241 G N 0.449 109.365 108.800 0.193 0.000 2.507 241 G HA2 0.546 4.506 3.960 -0.000 0.000 0.271 241 G HA3 0.546 4.506 3.960 -0.000 0.000 0.271 241 G C -1.109 173.811 174.900 0.033 0.000 1.189 241 G CA -0.367 44.792 45.100 0.099 0.000 0.859 241 G HN 0.803 nan 8.290 nan 0.000 0.542 242 A N 1.385 124.142 122.820 -0.105 0.000 2.324 242 A HA 0.899 5.219 4.320 -0.000 0.000 0.330 242 A C -0.065 177.419 177.584 -0.168 0.000 1.165 242 A CA -0.735 51.056 52.037 -0.410 0.000 0.813 242 A CB 1.228 19.946 19.000 -0.470 0.000 1.197 242 A HN 0.540 nan 8.150 nan 0.000 0.484 243 R N 0.564 120.985 120.500 -0.132 0.000 2.548 243 R HA 0.388 4.728 4.340 -0.000 0.000 0.280 243 R C -2.370 174.034 176.300 0.174 0.000 1.061 243 R CA -0.425 55.697 56.100 0.037 0.000 0.915 243 R CB 1.611 31.952 30.300 0.067 0.000 1.210 243 R HN 0.797 nan 8.270 nan 0.000 0.442 244 Y N 2.138 122.458 120.300 0.033 0.000 2.347 244 Y HA 0.134 4.684 4.550 -0.000 0.000 0.339 244 Y C 0.426 176.383 175.900 0.096 0.000 1.152 244 Y CA -0.379 57.779 58.100 0.097 0.000 1.321 244 Y CB 0.829 39.342 38.460 0.089 0.000 1.137 244 Y HN 0.344 nan 8.280 nan 0.000 0.486 245 V N 3.233 123.067 119.914 -0.134 0.000 2.515 245 V HA -0.049 4.071 4.120 -0.000 0.000 0.250 245 V C 1.791 177.769 176.094 -0.193 0.000 1.058 245 V CA 2.355 64.583 62.300 -0.120 0.000 1.064 245 V CB -0.819 30.940 31.823 -0.106 0.000 0.675 245 V HN 1.237 nan 8.190 nan 0.000 0.461 246 G N -0.158 108.343 108.800 -0.498 0.000 2.157 246 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.239 246 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.239 246 G C 0.352 175.164 174.900 -0.146 0.000 0.982 246 G CA 0.311 45.207 45.100 -0.339 0.000 0.650 246 G HN 0.698 nan 8.290 nan 0.000 0.527 247 S N -0.025 115.571 115.700 -0.174 0.000 2.733 247 S HA 0.593 5.063 4.470 -0.000 0.000 0.307 247 S C 1.363 175.860 174.600 -0.172 0.000 1.127 247 S CA 0.401 58.539 58.200 -0.103 0.000 1.097 247 S CB 0.756 63.911 63.200 -0.074 0.000 1.003 247 S HN 0.388 nan 8.310 nan 0.000 0.477 248 M N 4.615 124.133 119.600 -0.136 0.000 2.103 248 M HA -0.117 4.363 4.480 -0.000 0.000 0.255 248 M C 1.788 177.834 176.300 -0.423 0.000 1.074 248 M CA 2.296 57.430 55.300 -0.277 0.000 1.090 248 M CB -0.366 32.151 32.600 -0.137 0.000 1.325 248 M HN 0.635 nan 8.290 nan 0.000 0.403 249 V N 0.232 119.948 119.914 -0.330 0.000 2.407 249 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 249 V C 2.298 178.151 176.094 -0.402 0.000 1.055 249 V CA 2.110 64.133 62.300 -0.462 0.000 1.049 249 V CB -0.709 30.909 31.823 -0.340 0.000 0.662 249 V HN 0.601 nan 8.190 nan 0.000 0.455 250 A N -0.601 122.062 122.820 -0.262 0.000 1.873 250 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 250 A C 2.029 179.492 177.584 -0.201 0.000 1.186 250 A CA 1.814 53.743 52.037 -0.180 0.000 0.616 250 A CB -0.717 18.209 19.000 -0.123 0.000 0.823 250 A HN 0.624 nan 8.150 nan 0.000 0.442 251 D N -0.297 119.931 120.400 -0.286 0.000 2.144 251 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 251 D C 2.066 178.139 176.300 -0.380 0.000 0.978 251 D CA 1.395 55.222 54.000 -0.289 0.000 0.833 251 D CB -0.160 40.450 40.800 -0.317 0.000 0.961 251 D HN 0.229 nan 8.370 nan 0.000 0.470 252 V N 0.556 120.135 119.914 -0.558 0.000 2.453 252 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 252 V C 2.296 178.233 176.094 -0.263 0.000 1.048 252 V CA 1.460 63.484 62.300 -0.460 0.000 1.049 252 V CB -0.505 30.996 31.823 -0.537 0.000 0.672 252 V HN 0.199 nan 8.190 nan 0.000 0.457 253 H N 0.515 119.377 119.070 -0.346 0.000 2.387 253 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 253 H C 2.433 177.649 175.328 -0.187 0.000 1.090 253 H CA 1.931 57.878 56.048 -0.168 0.000 1.332 253 H CB -0.043 29.655 29.762 -0.107 0.000 1.386 253 H HN 0.181 nan 8.280 nan 0.000 0.516 254 R N -0.340 120.007 120.500 -0.255 0.000 2.115 254 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 254 R C 1.524 177.656 176.300 -0.280 0.000 1.111 254 R CA 1.683 57.544 56.100 -0.398 0.000 0.976 254 R CB -0.237 29.908 30.300 -0.259 0.000 0.870 254 R HN 0.371 nan 8.270 nan 0.000 0.445 255 T N 1.954 116.420 114.554 -0.146 0.000 2.777 255 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 255 T C 1.723 176.385 174.700 -0.064 0.000 1.040 255 T CA 1.123 63.203 62.100 -0.034 0.000 1.141 255 T CB -0.201 68.682 68.868 0.024 0.000 0.868 255 T HN 0.154 nan 8.240 nan 0.000 0.444 256 L N 1.195 122.335 121.223 -0.139 0.000 2.017 256 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 256 L C 2.350 179.124 176.870 -0.160 0.000 1.073 256 L CA 1.584 56.346 54.840 -0.131 0.000 0.745 256 L CB -0.554 41.422 42.059 -0.139 0.000 0.894 256 L HN 0.068 nan 8.230 nan 0.000 0.432 257 V N -1.558 118.180 119.914 -0.292 0.000 2.446 257 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 257 V C 1.957 178.085 176.094 0.057 0.000 1.039 257 V CA 1.720 63.892 62.300 -0.213 0.000 1.045 257 V CB -0.577 30.996 31.823 -0.417 0.000 0.681 257 V HN 0.480 nan 8.190 nan 0.000 0.459 258 Y N -0.151 120.101 120.300 -0.080 0.000 2.481 258 Y HA 0.470 5.020 4.550 -0.000 0.000 0.258 258 Y C 1.532 177.410 175.900 -0.036 0.000 1.103 258 Y CA 0.035 58.105 58.100 -0.050 0.000 1.287 258 Y CB 0.682 39.119 38.460 -0.039 0.000 1.108 258 Y HN 0.413 nan 8.280 nan 0.000 0.529 259 G N 0.398 109.270 108.800 0.120 0.000 2.757 259 G HA2 0.197 4.157 3.960 -0.000 0.000 0.638 259 G HA3 0.197 4.157 3.960 -0.000 0.000 0.638 259 G C -0.015 174.954 174.900 0.116 0.000 1.344 259 G CA -0.577 44.575 45.100 0.087 0.000 0.855 259 G HN 1.002 nan 8.290 nan 0.000 0.537 260 G N -1.316 107.565 108.800 0.135 0.000 2.384 260 G HA2 0.419 4.379 3.960 -0.000 0.000 0.204 260 G HA3 0.419 4.379 3.960 -0.000 0.000 0.204 260 G C -0.493 174.555 174.900 0.246 0.000 1.237 260 G CA 0.171 45.399 45.100 0.213 0.000 1.060 260 G HN 2.244 nan 8.290 nan 0.000 0.514 261 I N -0.545 120.213 120.570 0.313 0.000 2.686 261 I HA 0.766 4.936 4.170 -0.000 0.000 0.295 261 I C -1.444 174.870 176.117 0.328 0.000 1.114 261 I CA -1.268 60.202 61.300 0.284 0.000 1.038 261 I CB 1.836 39.995 38.000 0.266 0.000 1.238 261 I HN 0.772 nan 8.210 nan 0.000 0.420 262 F N 8.031 128.060 119.950 0.132 0.000 2.495 262 F HA 0.748 5.274 4.527 -0.000 0.000 0.327 262 F C -1.349 174.525 175.800 0.124 0.000 1.103 262 F CA -0.632 57.454 58.000 0.143 0.000 0.949 262 F CB 1.685 40.751 39.000 0.110 0.000 1.142 262 F HN 0.291 nan 8.300 nan 0.000 0.457 263 M N 6.431 125.608 119.600 -0.706 0.000 2.378 263 M HA 0.305 4.785 4.480 -0.000 0.000 0.289 263 M C -2.016 173.931 176.300 -0.590 0.000 1.136 263 M CA -0.681 54.308 55.300 -0.518 0.000 0.917 263 M CB 2.605 35.034 32.600 -0.285 0.000 1.669 263 M HN 0.619 nan 8.290 nan 0.000 0.461 264 Y N 4.218 124.285 120.300 -0.389 0.000 2.520 264 Y HA 0.414 4.964 4.550 -0.000 0.000 0.339 264 Y C -2.751 173.082 175.900 -0.112 0.000 1.113 264 Y CA -1.935 56.043 58.100 -0.204 0.000 1.255 264 Y CB 0.891 39.293 38.460 -0.097 0.000 1.099 264 Y HN 0.332 nan 8.280 nan 0.000 0.628 265 P HA 0.383 nan 4.420 nan 0.000 0.282 265 P C -0.458 176.920 177.300 0.131 0.000 1.287 265 P CA -0.389 62.748 63.100 0.062 0.000 0.792 265 P CB 1.204 32.897 31.700 -0.013 0.000 1.163 266 A N 1.406 124.287 122.820 0.102 0.000 2.462 266 A HA 0.362 4.682 4.320 -0.000 0.000 0.243 266 A C 0.477 178.108 177.584 0.078 0.000 1.076 266 A CA 0.125 52.214 52.037 0.085 0.000 0.773 266 A CB -1.014 18.022 19.000 0.059 0.000 1.010 266 A HN 0.801 nan 8.150 nan 0.000 0.493 267 N N 0.387 119.101 118.700 0.023 0.000 3.157 267 N HA 0.320 5.060 4.740 -0.000 0.000 0.291 267 N C 0.452 175.966 175.510 0.007 0.000 1.515 267 N CA -0.443 52.597 53.050 -0.016 0.000 0.807 267 N CB 0.747 39.118 38.487 -0.193 0.000 1.672 267 N HN 0.486 nan 8.380 nan 0.000 0.592 268 K N 0.067 120.482 120.400 0.024 0.000 1.981 268 K HA -0.310 4.010 4.320 -0.000 0.000 0.228 268 K C 1.485 178.109 176.600 0.040 0.000 1.050 268 K CA 2.375 58.685 56.287 0.038 0.000 1.001 268 K CB -0.383 32.148 32.500 0.052 0.000 0.738 268 K HN 0.523 nan 8.250 nan 0.000 0.447 269 K N 0.562 120.997 120.400 0.059 0.000 2.286 269 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 269 K C -0.106 176.517 176.600 0.038 0.000 1.045 269 K CA 1.475 57.797 56.287 0.059 0.000 0.935 269 K CB 0.054 32.612 32.500 0.097 0.000 0.737 269 K HN 0.107 nan 8.250 nan 0.000 0.460 270 S N 1.793 117.507 115.700 0.023 0.000 2.130 270 S HA 0.233 4.702 4.470 -0.000 0.000 0.165 270 S C -2.213 172.400 174.600 0.022 0.000 1.677 270 S CA -1.103 57.108 58.200 0.019 0.000 1.227 270 S CB 1.483 64.698 63.200 0.026 0.000 1.115 270 S HN 0.226 nan 8.310 nan 0.000 0.452 271 P HA -0.089 nan 4.420 nan 0.000 0.222 271 P C 0.261 177.573 177.300 0.019 0.000 1.147 271 P CA 1.016 64.130 63.100 0.022 0.000 0.790 271 P CB 0.172 31.883 31.700 0.018 0.000 0.780 272 K N -0.173 120.234 120.400 0.012 0.000 2.646 272 K HA 0.406 4.726 4.320 -0.000 0.000 0.206 272 K C 0.640 177.240 176.600 -0.001 0.000 1.069 272 K CA 0.103 56.391 56.287 0.002 0.000 1.067 272 K CB 0.900 33.395 32.500 -0.008 0.000 0.807 272 K HN 0.133 nan 8.250 nan 0.000 0.482 273 G N 2.000 110.813 108.800 0.022 0.000 2.756 273 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.678 273 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.678 273 G C 0.000 174.866 174.900 -0.057 0.000 1.349 273 G CA -0.093 45.026 45.100 0.031 0.000 0.847 273 G HN 0.246 nan 8.290 nan 0.000 0.548 274 K N -0.791 119.466 120.400 -0.237 0.000 2.262 274 K HA 0.296 4.616 4.320 -0.000 0.000 0.200 274 K C 1.320 177.743 176.600 -0.294 0.000 1.058 274 K CA -0.121 55.973 56.287 -0.321 0.000 0.974 274 K CB -0.076 32.083 32.500 -0.568 0.000 0.910 274 K HN 0.523 nan 8.250 nan 0.000 0.484 275 L N 3.959 124.955 121.223 -0.378 0.000 2.490 275 L HA 0.092 4.432 4.340 -0.000 0.000 0.274 275 L C 0.179 176.961 176.870 -0.148 0.000 1.201 275 L CA -0.400 54.315 54.840 -0.209 0.000 0.869 275 L CB 0.297 42.270 42.059 -0.144 0.000 1.123 275 L HN 0.178 nan 8.230 nan 0.000 0.484 276 R N 3.348 123.754 120.500 -0.158 0.000 2.347 276 R HA 0.062 4.402 4.340 -0.000 0.000 0.304 276 R C 0.991 177.088 176.300 -0.338 0.000 1.072 276 R CA -0.368 55.555 56.100 -0.295 0.000 0.980 276 R CB 0.897 30.875 30.300 -0.537 0.000 0.986 276 R HN 0.646 nan 8.270 nan 0.000 0.448 277 L N 4.016 125.075 121.223 -0.272 0.000 1.994 277 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 277 L C 1.766 178.514 176.870 -0.202 0.000 1.071 277 L CA 1.911 56.639 54.840 -0.187 0.000 0.745 277 L CB -0.369 41.615 42.059 -0.125 0.000 0.892 277 L HN 0.622 nan 8.230 nan 0.000 0.431 278 L N -0.407 120.635 121.223 -0.303 0.000 2.017 278 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 278 L C 2.270 179.103 176.870 -0.062 0.000 1.073 278 L CA 1.758 56.501 54.840 -0.161 0.000 0.745 278 L CB -0.907 41.082 42.059 -0.117 0.000 0.894 278 L HN 0.476 nan 8.230 nan 0.000 0.432 279 Y N -2.934 117.388 120.300 0.036 0.000 2.612 279 Y HA 0.412 4.962 4.550 -0.000 0.000 0.250 279 Y C 1.466 177.391 175.900 0.042 0.000 1.175 279 Y CA -0.603 57.526 58.100 0.049 0.000 1.205 279 Y CB -0.270 38.203 38.460 0.022 0.000 1.201 279 Y HN 0.068 nan 8.280 nan 0.000 0.532 280 E N -0.565 119.618 120.200 -0.029 0.000 3.441 280 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 280 E C 1.374 177.968 176.600 -0.010 0.000 1.172 280 E CA 0.686 57.095 56.400 0.016 0.000 1.457 280 E CB -0.195 29.504 29.700 -0.002 0.000 1.388 280 E HN 0.317 nan 8.360 nan 0.000 0.551 281 C N 1.758 121.033 119.300 -0.042 0.000 2.473 281 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 281 C C 2.422 177.424 174.990 0.021 0.000 1.250 281 C CA 0.604 59.620 59.018 -0.004 0.000 1.713 281 C CB -1.051 26.675 27.740 -0.022 0.000 2.066 281 C HN 0.444 nan 8.230 nan 0.000 0.474 282 N N 1.189 119.900 118.700 0.019 0.000 2.036 282 N HA -0.101 4.639 4.740 -0.000 0.000 0.195 282 N C -0.597 174.955 175.510 0.070 0.000 1.037 282 N CA 1.820 54.906 53.050 0.061 0.000 0.855 282 N CB -1.742 36.799 38.487 0.091 0.000 1.033 282 N HN 0.361 nan 8.380 nan 0.000 0.423 283 P HA -0.067 nan 4.420 nan 0.000 0.215 283 P C 1.494 178.834 177.300 0.067 0.000 1.153 283 P CA 1.219 64.322 63.100 0.006 0.000 0.853 283 P CB 0.049 31.721 31.700 -0.046 0.000 0.788 284 M N -1.290 118.341 119.600 0.051 0.000 2.229 284 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 284 M C 2.038 178.382 176.300 0.073 0.000 1.063 284 M CA 1.387 56.717 55.300 0.050 0.000 1.114 284 M CB -1.939 30.651 32.600 -0.017 0.000 1.387 284 M HN -0.109 nan 8.290 nan 0.000 0.420 285 A N -1.030 121.840 122.820 0.084 0.000 1.897 285 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 285 A C 2.176 179.818 177.584 0.097 0.000 1.181 285 A CA 1.058 53.144 52.037 0.081 0.000 0.620 285 A CB -1.051 17.996 19.000 0.078 0.000 0.821 285 A HN 0.468 nan 8.150 nan 0.000 0.443 286 Y N 0.646 120.946 120.300 -0.000 0.000 2.145 286 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 286 Y C 2.334 178.230 175.900 -0.007 0.000 1.145 286 Y CA 2.035 60.129 58.100 -0.009 0.000 1.148 286 Y CB -0.236 38.203 38.460 -0.034 0.000 0.981 286 Y HN 0.075 nan 8.280 nan 0.000 0.507 287 V N 0.176 120.161 119.914 0.119 0.000 2.255 287 V HA -0.387 3.733 4.120 -0.000 0.000 0.247 287 V C 2.445 178.524 176.094 -0.026 0.000 1.051 287 V CA 2.102 64.427 62.300 0.042 0.000 1.018 287 V CB -0.677 31.223 31.823 0.128 0.000 0.641 287 V HN 0.448 nan 8.190 nan 0.000 0.445 288 M N -0.533 119.071 119.600 0.006 0.000 2.080 288 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 288 M C 2.210 178.483 176.300 -0.044 0.000 1.068 288 M CA 1.756 57.053 55.300 -0.005 0.000 1.109 288 M CB -1.187 31.426 32.600 0.021 0.000 1.342 288 M HN 0.455 nan 8.290 nan 0.000 0.405 289 E N -0.478 119.676 120.200 -0.077 0.000 2.106 289 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 289 E C 1.892 178.400 176.600 -0.154 0.000 0.984 289 E CA 0.683 57.022 56.400 -0.103 0.000 0.806 289 E CB 0.065 29.703 29.700 -0.104 0.000 0.750 289 E HN 0.305 nan 8.360 nan 0.000 0.458 290 K N 0.112 120.361 120.400 -0.252 0.000 2.362 290 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 290 K C 1.471 177.997 176.600 -0.123 0.000 1.046 290 K CA 0.601 56.743 56.287 -0.242 0.000 0.952 290 K CB 0.131 32.418 32.500 -0.355 0.000 0.753 290 K HN 0.031 nan 8.250 nan 0.000 0.466 291 A N -0.151 122.614 122.820 -0.092 0.000 2.345 291 A HA 0.369 4.689 4.320 -0.000 0.000 0.225 291 A C 1.186 178.747 177.584 -0.038 0.000 1.243 291 A CA 0.681 52.686 52.037 -0.054 0.000 0.875 291 A CB -0.020 18.955 19.000 -0.040 0.000 0.929 291 A HN 0.300 nan 8.150 nan 0.000 0.502 292 G N -1.762 107.012 108.800 -0.043 0.000 2.141 292 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.242 292 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.242 292 G C 0.673 175.566 174.900 -0.012 0.000 0.982 292 G CA 0.312 45.397 45.100 -0.026 0.000 0.662 292 G HN 1.327 nan 8.290 nan 0.000 0.527 293 G N -1.084 107.708 108.800 -0.013 0.000 2.557 293 G HA2 0.775 4.735 3.960 -0.000 0.000 0.302 293 G HA3 0.775 4.735 3.960 -0.000 0.000 0.302 293 G C -0.272 174.630 174.900 0.003 0.000 1.311 293 G CA -1.003 44.100 45.100 0.005 0.000 1.030 293 G HN 0.661 nan 8.290 nan 0.000 0.509 294 L N -0.574 120.659 121.223 0.016 0.000 2.341 294 L HA 0.729 5.069 4.340 -0.000 0.000 0.267 294 L C -0.164 176.718 176.870 0.021 0.000 1.009 294 L CA -1.101 53.746 54.840 0.012 0.000 0.819 294 L CB 2.470 44.534 42.059 0.009 0.000 1.323 294 L HN 0.621 nan 8.230 nan 0.000 0.425 295 A N 1.091 123.920 122.820 0.015 0.000 2.457 295 A HA 0.675 4.995 4.320 -0.000 0.000 0.283 295 A C -0.664 176.921 177.584 0.002 0.000 1.166 295 A CA -0.380 51.671 52.037 0.024 0.000 0.740 295 A CB 1.638 20.661 19.000 0.038 0.000 1.181 295 A HN 0.583 nan 8.150 nan 0.000 0.446 296 T N 0.070 114.613 114.554 -0.018 0.000 2.901 296 T HA 0.566 4.916 4.350 -0.000 0.000 0.293 296 T C 1.212 175.863 174.700 -0.082 0.000 1.084 296 T CA 0.468 62.534 62.100 -0.056 0.000 1.008 296 T CB 1.508 70.327 68.868 -0.081 0.000 1.170 296 T HN 1.056 nan 8.240 nan 0.000 0.509 297 T N -0.623 113.861 114.554 -0.116 0.000 3.065 297 T HA 0.416 4.766 4.350 -0.000 0.000 0.252 297 T C 1.530 176.066 174.700 -0.273 0.000 1.099 297 T CA 1.045 63.063 62.100 -0.137 0.000 1.063 297 T CB -0.001 68.799 68.868 -0.113 0.000 0.948 297 T HN 1.422 nan 8.240 nan 0.000 0.506 298 G N 1.081 109.659 108.800 -0.371 0.000 2.352 298 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.204 298 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.204 298 G C 0.821 175.320 174.900 -0.668 0.000 1.004 298 G CA 0.165 44.780 45.100 -0.808 0.000 0.648 298 G HN 0.461 nan 8.290 nan 0.000 0.491 299 K N 0.525 120.700 120.400 -0.374 0.000 2.474 299 K HA 0.350 4.670 4.320 -0.000 0.000 0.202 299 K C 0.690 177.214 176.600 -0.126 0.000 1.248 299 K CA 1.052 57.208 56.287 -0.219 0.000 0.946 299 K CB 0.734 33.133 32.500 -0.168 0.000 1.102 299 K HN 0.732 nan 8.250 nan 0.000 0.541 300 E N -0.625 119.506 120.200 -0.116 0.000 2.433 300 E HA 0.632 4.982 4.350 -0.000 0.000 0.278 300 E C -1.306 175.260 176.600 -0.058 0.000 0.976 300 E CA -1.270 55.088 56.400 -0.069 0.000 0.793 300 E CB 1.524 31.192 29.700 -0.052 0.000 1.311 300 E HN -0.073 nan 8.360 nan 0.000 0.460 301 A N 1.739 124.539 122.820 -0.033 0.000 2.451 301 A HA 0.259 4.579 4.320 -0.000 0.000 0.266 301 A C 1.154 178.733 177.584 -0.008 0.000 1.119 301 A CA -0.361 51.666 52.037 -0.017 0.000 0.786 301 A CB 0.382 19.380 19.000 -0.003 0.000 1.061 301 A HN 0.506 nan 8.150 nan 0.000 0.503 302 V N 3.722 123.634 119.914 -0.004 0.000 2.282 302 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 302 V C 2.335 178.445 176.094 0.027 0.000 1.057 302 V CA 2.424 64.728 62.300 0.006 0.000 1.032 302 V CB -0.898 30.936 31.823 0.017 0.000 0.645 302 V HN 0.860 nan 8.190 nan 0.000 0.447 303 L N -0.157 121.094 121.223 0.047 0.000 2.456 303 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 303 L C 1.549 178.458 176.870 0.065 0.000 1.148 303 L CA 0.966 55.853 54.840 0.077 0.000 0.825 303 L CB -0.493 41.628 42.059 0.103 0.000 0.937 303 L HN 0.395 nan 8.230 nan 0.000 0.450 304 D N -0.240 120.182 120.400 0.037 0.000 2.369 304 D HA 0.225 4.865 4.640 -0.000 0.000 0.211 304 D C 0.749 177.056 176.300 0.012 0.000 1.077 304 D CA 0.150 54.166 54.000 0.027 0.000 0.842 304 D CB 0.602 41.412 40.800 0.017 0.000 0.947 304 D HN 0.238 nan 8.370 nan 0.000 0.509 305 I N 1.430 122.005 120.570 0.007 0.000 2.496 305 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 305 I C 0.231 176.341 176.117 -0.012 0.000 1.080 305 I CA -0.283 61.012 61.300 -0.008 0.000 1.404 305 I CB 1.375 39.365 38.000 -0.016 0.000 1.403 305 I HN -0.364 nan 8.210 nan 0.000 0.539 306 V N 8.563 128.465 119.914 -0.020 0.000 2.364 306 V HA 0.258 4.378 4.120 -0.000 0.000 0.272 306 V C -1.752 174.317 176.094 -0.041 0.000 1.036 306 V CA -1.458 60.823 62.300 -0.032 0.000 0.880 306 V CB 0.815 32.620 31.823 -0.028 0.000 0.991 306 V HN 0.639 nan 8.190 nan 0.000 0.460 307 P HA 0.250 nan 4.420 nan 0.000 0.274 307 P C 0.357 177.622 177.300 -0.059 0.000 1.231 307 P CA -0.125 62.938 63.100 -0.062 0.000 0.790 307 P CB 1.373 33.023 31.700 -0.082 0.000 0.951 308 T N -3.548 110.976 114.554 -0.049 0.000 2.975 308 T HA 0.169 4.519 4.350 -0.000 0.000 0.261 308 T C -0.013 174.664 174.700 -0.038 0.000 0.984 308 T CA -0.005 62.070 62.100 -0.041 0.000 0.911 308 T CB 0.014 68.865 68.868 -0.028 0.000 1.127 308 T HN 0.373 nan 8.240 nan 0.000 0.514 309 D N 1.129 121.503 120.400 -0.044 0.000 2.863 309 D HA 0.316 4.956 4.640 -0.000 0.000 0.245 309 D C 1.236 177.492 176.300 -0.074 0.000 1.211 309 D CA -1.032 52.946 54.000 -0.036 0.000 0.888 309 D CB 1.614 42.411 40.800 -0.005 0.000 1.483 309 D HN 0.274 nan 8.370 nan 0.000 0.533 310 I N 1.065 121.562 120.570 -0.122 0.000 2.567 310 I HA -0.094 4.076 4.170 -0.000 0.000 0.257 310 I C 0.391 176.342 176.117 -0.277 0.000 1.184 310 I CA 1.133 62.301 61.300 -0.218 0.000 1.451 310 I CB -0.274 37.547 38.000 -0.298 0.000 1.089 310 I HN 0.296 nan 8.210 nan 0.000 0.441 311 H N 0.641 119.729 119.070 0.029 0.000 2.505 311 H HA 0.272 4.828 4.556 -0.000 0.000 0.286 311 H C 0.534 175.840 175.328 -0.037 0.000 1.072 311 H CA -0.435 55.637 56.048 0.040 0.000 1.141 311 H CB 0.176 29.985 29.762 0.079 0.000 1.550 311 H HN 0.447 nan 8.280 nan 0.000 0.547 312 Q N 1.854 121.654 119.800 -0.001 0.000 2.361 312 Q HA 0.068 4.408 4.340 -0.000 0.000 0.276 312 Q C -0.265 175.693 176.000 -0.070 0.000 1.022 312 Q CA 0.007 55.793 55.803 -0.029 0.000 0.898 312 Q CB 0.760 29.468 28.738 -0.048 0.000 1.246 312 Q HN 0.441 nan 8.270 nan 0.000 0.410 313 R N 1.231 121.700 120.500 -0.052 0.000 2.691 313 R HA 0.840 5.180 4.340 -0.000 0.000 0.259 313 R C -1.182 175.079 176.300 -0.064 0.000 1.048 313 R CA -0.435 55.622 56.100 -0.072 0.000 1.086 313 R CB 1.698 31.964 30.300 -0.057 0.000 1.166 313 R HN 0.694 nan 8.270 nan 0.000 0.526 314 A N 1.316 124.096 122.820 -0.066 0.000 2.577 314 A HA 0.502 4.822 4.320 -0.000 0.000 0.297 314 A C -2.806 174.760 177.584 -0.031 0.000 1.060 314 A CA -1.558 50.451 52.037 -0.046 0.000 0.697 314 A CB 1.639 20.610 19.000 -0.048 0.000 1.281 314 A HN 0.383 nan 8.150 nan 0.000 0.402 315 P HA 0.556 nan 4.420 nan 0.000 0.271 315 P C -0.726 176.575 177.300 0.003 0.000 1.218 315 P CA 0.023 63.130 63.100 0.010 0.000 0.780 315 P CB 0.743 32.435 31.700 -0.013 0.000 0.901 316 I N 2.632 123.225 120.570 0.038 0.000 2.656 316 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 316 I C -1.497 174.636 176.117 0.027 0.000 1.144 316 I CA -0.867 60.458 61.300 0.043 0.000 1.038 316 I CB 1.356 39.417 38.000 0.102 0.000 1.244 316 I HN 0.177 nan 8.210 nan 0.000 0.420 317 I N 8.178 128.754 120.570 0.009 0.000 2.478 317 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 317 I C -1.341 174.805 176.117 0.048 0.000 1.042 317 I CA -0.592 60.701 61.300 -0.011 0.000 1.067 317 I CB 1.820 39.776 38.000 -0.075 0.000 1.233 317 I HN 0.366 nan 8.210 nan 0.000 0.431 318 L N 4.292 125.587 121.223 0.121 0.000 2.479 318 L HA 1.154 5.494 4.340 -0.000 0.000 0.255 318 L C -0.121 176.835 176.870 0.144 0.000 1.026 318 L CA -0.343 54.573 54.840 0.127 0.000 0.842 318 L CB 1.552 43.703 42.059 0.153 0.000 1.444 318 L HN 0.753 nan 8.230 nan 0.000 0.409 319 G N -0.601 108.260 108.800 0.102 0.000 2.260 319 G HA2 0.166 4.125 3.960 -0.000 0.000 0.250 319 G HA3 0.166 4.125 3.960 -0.000 0.000 0.250 319 G C -1.121 173.827 174.900 0.081 0.000 1.340 319 G CA -0.407 44.756 45.100 0.105 0.000 1.056 319 G HN 0.858 nan 8.290 nan 0.000 0.471 320 S N 3.243 119.001 115.700 0.097 0.000 2.546 320 S HA 0.309 4.779 4.470 -0.000 0.000 0.290 320 S C -0.569 174.076 174.600 0.075 0.000 1.290 320 S CA 0.170 58.420 58.200 0.084 0.000 1.069 320 S CB 1.554 64.818 63.200 0.106 0.000 0.846 320 S HN 0.572 nan 8.310 nan 0.000 0.495 321 P HA -0.195 nan 4.420 nan 0.000 0.215 321 P C 0.958 178.290 177.300 0.054 0.000 1.157 321 P CA 1.352 64.478 63.100 0.043 0.000 0.874 321 P CB 0.216 31.934 31.700 0.030 0.000 0.790 322 E N -0.514 119.726 120.200 0.068 0.000 2.110 322 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 322 E C 1.831 178.495 176.600 0.108 0.000 0.988 322 E CA 0.968 57.416 56.400 0.080 0.000 0.804 322 E CB -0.264 29.488 29.700 0.086 0.000 0.745 322 E HN 0.321 nan 8.360 nan 0.000 0.458 323 D N 0.069 120.553 120.400 0.139 0.000 2.103 323 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 323 D C 2.111 178.461 176.300 0.084 0.000 0.978 323 D CA 0.783 54.895 54.000 0.187 0.000 0.829 323 D CB -0.072 40.891 40.800 0.271 0.000 0.981 323 D HN 0.034 nan 8.370 nan 0.000 0.464 324 V N 1.278 121.218 119.914 0.043 0.000 2.427 324 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 324 V C 2.521 178.602 176.094 -0.023 0.000 1.051 324 V CA 1.690 63.976 62.300 -0.023 0.000 1.048 324 V CB -0.700 31.124 31.823 0.001 0.000 0.666 324 V HN 0.199 nan 8.190 nan 0.000 0.456 325 T N -0.401 114.162 114.554 0.015 0.000 2.746 325 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 325 T C 1.876 176.593 174.700 0.029 0.000 1.039 325 T CA 1.804 63.917 62.100 0.021 0.000 1.142 325 T CB -0.199 68.688 68.868 0.031 0.000 0.866 325 T HN 0.685 nan 8.240 nan 0.000 0.444 326 E N 0.397 120.627 120.200 0.049 0.000 2.118 326 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 326 E C 2.115 178.746 176.600 0.052 0.000 0.992 326 E CA 0.877 57.324 56.400 0.078 0.000 0.804 326 E CB -0.176 29.611 29.700 0.145 0.000 0.741 326 E HN 0.292 nan 8.360 nan 0.000 0.458 327 L N 0.745 121.926 121.223 -0.070 0.000 2.072 327 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 327 L C 2.112 178.994 176.870 0.019 0.000 1.079 327 L CA 1.384 56.107 54.840 -0.195 0.000 0.752 327 L CB -0.490 41.241 42.059 -0.547 0.000 0.906 327 L HN 0.249 nan 8.230 nan 0.000 0.436 328 L N -0.494 120.751 121.223 0.036 0.000 2.043 328 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 328 L C 2.497 179.430 176.870 0.105 0.000 1.075 328 L CA 1.716 56.607 54.840 0.085 0.000 0.752 328 L CB -0.511 41.560 42.059 0.020 0.000 0.891 328 L HN 0.373 nan 8.230 nan 0.000 0.432 329 E N -0.301 119.939 120.200 0.068 0.000 2.204 329 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 329 E C 2.168 178.816 176.600 0.080 0.000 0.989 329 E CA 0.758 57.199 56.400 0.067 0.000 0.824 329 E CB 0.120 29.851 29.700 0.052 0.000 0.756 329 E HN 0.379 nan 8.360 nan 0.000 0.477 330 I N 0.145 120.750 120.570 0.057 0.000 2.202 330 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 330 I C 1.987 178.109 176.117 0.008 0.000 1.091 330 I CA 1.443 62.760 61.300 0.029 0.000 1.368 330 I CB -1.204 36.741 38.000 -0.092 0.000 1.058 330 I HN 0.142 nan 8.210 nan 0.000 0.410 331 Y N 1.954 122.219 120.300 -0.059 0.000 2.114 331 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 331 Y C 2.887 178.795 175.900 0.013 0.000 1.165 331 Y CA 2.207 60.263 58.100 -0.074 0.000 1.148 331 Y CB -0.583 37.827 38.460 -0.085 0.000 0.972 331 Y HN 0.408 nan 8.280 nan 0.000 0.504 332 Q N 0.302 120.215 119.800 0.189 0.000 2.369 332 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 332 Q C 2.011 178.080 176.000 0.115 0.000 0.963 332 Q CA 1.374 57.253 55.803 0.126 0.000 0.894 332 Q CB -0.331 28.457 28.738 0.083 0.000 0.965 332 Q HN 0.451 nan 8.270 nan 0.000 0.475 333 K N 0.362 120.844 120.400 0.137 0.000 2.031 333 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 333 K C 1.606 178.268 176.600 0.103 0.000 1.049 333 K CA 1.461 57.812 56.287 0.106 0.000 0.939 333 K CB -0.050 32.516 32.500 0.108 0.000 0.717 333 K HN 0.272 nan 8.250 nan 0.000 0.438 334 H N -0.093 118.976 119.070 -0.002 0.000 2.353 334 H HA 0.006 4.562 4.556 -0.000 0.000 0.300 334 H C 1.783 177.120 175.328 0.016 0.000 1.090 334 H CA 1.585 57.630 56.048 -0.006 0.000 1.327 334 H CB -0.237 29.508 29.762 -0.028 0.000 1.383 334 H HN 0.384 nan 8.280 nan 0.000 0.508 335 A N 0.344 123.266 122.820 0.170 0.000 2.121 335 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 335 A C 2.229 179.852 177.584 0.065 0.000 1.154 335 A CA 1.191 53.292 52.037 0.107 0.000 0.679 335 A CB -0.561 18.501 19.000 0.103 0.000 0.795 335 A HN 0.436 nan 8.150 nan 0.000 0.458 336 A N -0.796 122.057 122.820 0.055 0.000 2.275 336 A HA 0.279 4.599 4.320 -0.000 0.000 0.212 336 A C 1.035 178.625 177.584 0.010 0.000 1.201 336 A CA 0.036 52.090 52.037 0.029 0.000 0.843 336 A CB 0.005 19.021 19.000 0.026 0.000 0.873 336 A HN 0.474 nan 8.150 nan 0.000 0.492 337 K N 0.000 120.402 120.400 0.004 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 337 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543