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 1oyb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFVKDFKPQA LGDTNLFKPI KIGNNELLHR AVIPPLTRMR ALHPGNIPNR DATA SEQUENCE DWAVEYYTQR AQRPGTMIIT EGAFISPQAG GYDNAPGVWS EEQMVEWTKI DATA SEQUENCE FNAIHEKKSF VWVQLWVLGW AAFPDNLARD GLRYDSASDN VFMDAEQEAK DATA SEQUENCE AKKANNPQHS LTKDEIKQYI KEYVQAAKNS IAAGADGVEI HSANGYLLNQ DATA SEQUENCE FLDPHSNTRT DEYGGSIENR ARFTLEVVDA LVEAIGHEKV GLRLSPYGVF DATA SEQUENCE NSMSGGAETG IVAQYAYVAG ELEKRAKAGK RLAFVHLVEP RVTNPFLTEG DATA SEQUENCE EGEYEGGSND FVYSIWKGPV IRAGNFALHP EVVREEVKDK RTLIGYGRFF DATA SEQUENCE ISNPDLVDRL EKGLPLNKYD RDTFYQMSAH GYIDYPTYEE ALKLGWDKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.434 174.600 -0.276 0.000 1.055 1 S CA 0.000 57.613 58.200 -0.978 0.000 1.107 1 S CB 0.000 62.905 63.200 -0.491 0.000 0.593 2 F N -0.427 119.548 119.950 0.042 0.000 2.406 2 F HA 0.419 nan 4.527 nan 0.000 0.327 2 F C 0.608 176.461 175.800 0.089 0.000 1.153 2 F CA -0.544 57.559 58.000 0.170 0.000 1.218 2 F CB 0.409 39.543 39.000 0.223 0.000 1.215 2 F HN 0.376 8.644 8.300 -0.054 0.000 0.570 3 V N 1.736 121.838 119.914 0.313 0.000 2.585 3 V HA -0.213 nan 4.120 nan 0.000 0.296 3 V C 1.339 177.546 176.094 0.189 0.000 1.035 3 V CA 1.533 63.940 62.300 0.178 0.000 1.084 3 V CB -0.563 31.314 31.823 0.090 0.000 0.953 3 V HN 0.413 8.816 8.190 0.356 0.000 0.483 4 K N 6.553 127.026 120.400 0.122 0.000 1.963 4 K HA -0.189 nan 4.320 nan 0.000 0.216 4 K C 0.709 177.369 176.600 0.099 0.000 1.045 4 K CA 2.365 58.712 56.287 0.099 0.000 0.954 4 K CB -0.159 32.373 32.500 0.053 0.000 0.732 4 K HN 0.330 8.631 8.250 0.085 0.000 0.442 5 D N -1.358 119.098 120.400 0.093 0.000 2.587 5 D HA 0.102 nan 4.640 nan 0.000 0.233 5 D C -2.020 174.340 176.300 0.099 0.000 1.213 5 D CA -0.818 53.225 54.000 0.072 0.000 0.827 5 D CB -0.323 40.505 40.800 0.047 0.000 1.006 5 D HN -0.221 8.202 8.370 0.088 0.000 0.490 6 F N 1.796 121.717 119.950 -0.047 0.000 2.445 6 F HA -0.015 nan 4.527 nan 0.000 0.359 6 F C -1.321 174.428 175.800 -0.085 0.000 1.101 6 F CA -0.271 57.677 58.000 -0.086 0.000 1.177 6 F CB 0.463 39.391 39.000 -0.120 0.000 1.110 6 F HN -0.839 7.494 8.300 0.218 0.098 0.522 7 K N 9.749 129.764 120.400 -0.641 0.000 2.268 7 K HA 0.360 nan 4.320 nan 0.000 0.276 7 K C -2.265 173.696 176.600 -1.066 0.000 1.080 7 K CA -3.191 52.720 56.287 -0.626 0.000 0.910 7 K CB -0.331 31.979 32.500 -0.316 0.000 1.163 7 K HN 0.164 8.169 8.250 -0.407 0.000 0.465 8 P HA 0.014 nan 4.420 nan 0.000 0.274 8 P C -1.550 175.505 177.300 -0.408 0.000 1.256 8 P CA -0.558 62.038 63.100 -0.840 0.000 0.795 8 P CB 0.854 32.243 31.700 -0.518 0.000 1.038 9 Q N -0.898 118.759 119.800 -0.238 0.000 2.289 9 Q HA 0.047 nan 4.340 nan 0.000 0.270 9 Q C -1.791 174.147 176.000 -0.103 0.000 1.038 9 Q CA -0.957 54.759 55.803 -0.145 0.000 0.812 9 Q CB 2.785 31.471 28.738 -0.087 0.000 1.300 9 Q HN 0.032 8.197 8.270 -0.176 0.000 0.427 10 A N 3.133 125.886 122.820 -0.112 0.000 2.401 10 A HA 0.071 nan 4.320 nan 0.000 0.259 10 A C -1.033 176.509 177.584 -0.069 0.000 1.103 10 A CA 0.351 52.317 52.037 -0.120 0.000 0.789 10 A CB 0.841 19.757 19.000 -0.141 0.000 1.035 10 A HN 0.434 8.514 8.150 -0.117 0.000 0.491 11 L N 1.602 122.795 121.223 -0.050 0.000 3.184 11 L HA 0.354 nan 4.340 nan 0.000 0.283 11 L C 0.816 177.761 176.870 0.125 0.000 1.218 11 L CA -1.230 53.665 54.840 0.092 0.000 1.028 11 L CB 0.638 42.825 42.059 0.212 0.000 1.400 11 L HN 0.509 8.675 8.230 -0.107 0.000 0.591 12 G N 0.570 109.240 108.800 -0.216 0.000 2.509 12 G HA2 -0.301 nan 3.960 nan 0.000 0.218 12 G HA3 -0.301 nan 3.960 nan 0.000 0.218 12 G C -0.678 174.191 174.900 -0.051 0.000 1.124 12 G CA 2.159 47.022 45.100 -0.395 0.000 0.776 12 G HN -0.641 7.491 8.290 -0.263 0.000 0.547 13 D N -3.333 117.064 120.400 -0.004 0.000 2.336 13 D HA 0.018 nan 4.640 nan 0.000 0.228 13 D C -0.097 176.244 176.300 0.069 0.000 1.120 13 D CA -0.738 53.277 54.000 0.025 0.000 0.839 13 D CB -1.198 39.600 40.800 -0.003 0.000 0.932 13 D HN -0.196 8.118 8.370 -0.024 0.042 0.509 14 T N -3.651 110.983 114.554 0.134 0.000 2.905 14 T HA 0.249 nan 4.350 nan 0.000 0.283 14 T C 0.788 175.561 174.700 0.121 0.000 1.031 14 T CA -2.376 59.789 62.100 0.108 0.000 1.002 14 T CB 3.133 72.064 68.868 0.106 0.000 1.200 14 T HN -0.732 7.569 8.240 0.220 0.071 0.560 15 N N 0.859 119.596 118.700 0.062 0.000 2.519 15 N HA -0.124 nan 4.740 nan 0.000 0.186 15 N C 1.976 177.483 175.510 -0.005 0.000 1.062 15 N CA 2.244 55.313 53.050 0.031 0.000 0.910 15 N CB -0.690 37.798 38.487 0.001 0.000 0.958 15 N HN 0.417 8.822 8.380 0.042 0.000 0.445 16 L N 0.803 122.011 121.223 -0.026 0.000 2.265 16 L HA -0.283 nan 4.340 nan 0.000 0.215 16 L C -0.009 176.579 176.870 -0.471 0.000 1.117 16 L CA 2.879 57.587 54.840 -0.221 0.000 0.782 16 L CB 0.117 42.045 42.059 -0.220 0.000 0.914 16 L HN -0.426 7.784 8.230 0.040 0.044 0.441 17 F N -3.404 116.583 119.950 0.061 0.000 2.647 17 F HA 0.073 nan 4.527 nan 0.000 0.300 17 F C -0.236 175.601 175.800 0.061 0.000 1.106 17 F CA -0.923 57.123 58.000 0.076 0.000 1.313 17 F CB 0.319 39.339 39.000 0.034 0.000 1.007 17 F HN -0.664 7.708 8.300 0.182 0.037 0.536 18 K N 0.903 121.355 120.400 0.087 0.000 2.130 18 K HA 0.445 nan 4.320 nan 0.000 0.268 18 K C -2.168 174.447 176.600 0.025 0.000 0.983 18 K CA -3.280 53.044 56.287 0.062 0.000 0.893 18 K CB 0.099 32.619 32.500 0.033 0.000 1.066 18 K HN -0.564 7.548 8.250 0.026 0.153 0.450 19 P HA 0.125 nan 4.420 nan 0.000 0.269 19 P C -1.321 175.961 177.300 -0.029 0.000 1.217 19 P CA 0.468 63.571 63.100 0.005 0.000 0.783 19 P CB 0.387 32.101 31.700 0.023 0.000 0.898 20 I N -0.776 119.759 120.570 -0.057 0.000 2.984 20 I HA 0.294 nan 4.170 nan 0.000 0.303 20 I C -2.757 173.306 176.117 -0.090 0.000 1.381 20 I CA -1.345 59.913 61.300 -0.071 0.000 0.988 20 I CB 4.416 42.363 38.000 -0.089 0.000 1.307 20 I HN -0.003 8.168 8.210 -0.064 0.000 0.460 21 K N 5.651 126.002 120.400 -0.082 0.000 2.206 21 K HA 0.638 nan 4.320 nan 0.000 0.264 21 K C -1.335 175.214 176.600 -0.084 0.000 0.967 21 K CA -1.142 55.090 56.287 -0.092 0.000 0.844 21 K CB 1.438 33.901 32.500 -0.060 0.000 1.099 21 K HN 0.129 8.339 8.250 -0.066 0.000 0.441 22 I N 6.929 127.439 120.570 -0.101 0.000 2.468 22 I HA 0.171 nan 4.170 nan 0.000 0.285 22 I C -0.062 176.091 176.117 0.061 0.000 1.039 22 I CA -1.561 59.705 61.300 -0.057 0.000 1.074 22 I CB 0.933 38.819 38.000 -0.190 0.000 1.228 22 I HN 0.569 8.692 8.210 -0.145 0.000 0.436 23 G N 8.874 117.760 108.800 0.144 0.000 2.591 23 G HA2 -0.541 nan 3.960 nan 0.000 0.298 23 G HA3 -0.541 nan 3.960 nan 0.000 0.298 23 G C -0.437 174.507 174.900 0.073 0.000 1.195 23 G CA 1.567 46.795 45.100 0.213 0.000 0.989 23 G HN 0.647 9.007 8.290 0.116 0.000 0.551 24 N N 3.980 122.707 118.700 0.044 0.000 2.336 24 N HA 0.067 nan 4.740 nan 0.000 0.189 24 N C -1.067 174.370 175.510 -0.122 0.000 1.113 24 N CA 0.195 53.220 53.050 -0.042 0.000 0.858 24 N CB 0.631 39.080 38.487 -0.063 0.000 0.970 24 N HN 0.306 8.752 8.380 0.110 0.000 0.471 25 N N 0.552 119.124 118.700 -0.213 0.000 2.405 25 N HA 0.169 nan 4.740 nan 0.000 0.299 25 N C -1.807 173.397 175.510 -0.509 0.000 1.075 25 N CA -0.644 52.033 53.050 -0.621 0.000 0.884 25 N CB 1.914 39.714 38.487 -1.144 0.000 1.194 25 N HN -0.186 7.949 8.380 -0.106 0.181 0.491 26 E N 2.262 122.206 120.200 -0.428 0.000 2.063 26 E HA 0.363 nan 4.350 nan 0.000 0.265 26 E C -0.750 175.806 176.600 -0.074 0.000 0.919 26 E CA -0.597 55.707 56.400 -0.160 0.000 0.756 26 E CB 0.350 30.034 29.700 -0.026 0.000 1.120 26 E HN 0.185 8.287 8.360 -0.429 0.000 0.414 27 L N 3.257 124.411 121.223 -0.115 0.000 2.395 27 L HA 0.070 nan 4.340 nan 0.000 0.269 27 L C 0.243 177.114 176.870 0.002 0.000 1.133 27 L CA -0.382 54.447 54.840 -0.017 0.000 0.812 27 L CB 0.698 42.663 42.059 -0.157 0.000 1.125 27 L HN 0.609 8.744 8.230 -0.159 0.000 0.452 28 L N 1.243 122.486 121.223 0.034 0.000 2.607 28 L HA 0.010 nan 4.340 nan 0.000 0.228 28 L C -0.915 176.012 176.870 0.096 0.000 1.123 28 L CA -0.564 54.329 54.840 0.089 0.000 0.890 28 L CB -0.153 42.015 42.059 0.181 0.000 1.103 28 L HN 0.188 8.323 8.230 0.037 0.117 0.468 29 H N -6.941 112.129 119.070 -0.000 0.000 2.932 29 H HA 0.276 nan 4.556 nan 0.000 0.307 29 H C -1.176 174.059 175.328 -0.154 0.000 1.391 29 H CA -1.165 54.803 56.048 -0.134 0.000 1.130 29 H CB 1.669 31.293 29.762 -0.229 0.000 1.836 29 H HN -0.889 7.129 8.280 -0.351 0.052 0.522 30 R N -3.313 117.079 120.500 -0.180 0.000 2.613 30 R HA 0.224 nan 4.340 nan 0.000 0.361 30 R C -1.227 175.030 176.300 -0.072 0.000 1.072 30 R CA -1.018 54.979 56.100 -0.172 0.000 1.089 30 R CB 0.976 31.182 30.300 -0.157 0.000 1.343 30 R HN 0.555 8.599 8.270 -0.213 0.099 0.571 31 A N 0.184 123.083 122.820 0.131 0.000 2.253 31 A HA 0.605 nan 4.320 nan 0.000 0.316 31 A C -1.950 175.812 177.584 0.296 0.000 1.327 31 A CA -0.952 51.279 52.037 0.324 0.000 0.917 31 A CB 0.955 20.181 19.000 0.376 0.000 1.162 31 A HN -0.638 7.644 8.150 0.220 0.000 0.535 32 V N 1.146 121.152 119.914 0.152 0.000 2.881 32 V HA 0.873 nan 4.120 nan 0.000 0.316 32 V C -1.736 174.384 176.094 0.045 0.000 1.070 32 V CA -3.283 59.020 62.300 0.005 0.000 0.976 32 V CB 3.616 35.292 31.823 -0.246 0.000 1.038 32 V HN 0.564 8.832 8.190 0.130 0.000 0.446 33 I N 1.248 121.729 120.570 -0.148 0.000 2.301 33 I HA 0.511 nan 4.170 nan 0.000 0.292 33 I C -1.961 174.112 176.117 -0.074 0.000 1.046 33 I CA -2.736 58.413 61.300 -0.252 0.000 1.282 33 I CB -0.202 37.467 38.000 -0.552 0.000 1.409 33 I HN 0.149 8.258 8.210 -0.167 0.000 0.484 34 P HA 0.238 nan 4.420 nan 0.000 0.274 34 P C -2.536 174.797 177.300 0.056 0.000 1.246 34 P CA -2.322 60.840 63.100 0.103 0.000 0.795 34 P CB -0.861 30.941 31.700 0.170 0.000 1.006 35 P HA -0.057 nan 4.420 nan 0.000 0.261 35 P C -1.384 175.900 177.300 -0.026 0.000 1.183 35 P CA 0.393 63.491 63.100 -0.005 0.000 0.761 35 P CB 0.465 32.102 31.700 -0.106 0.000 0.785 36 L N 4.000 125.233 121.223 0.016 0.000 2.457 36 L HA 0.187 nan 4.340 nan 0.000 0.266 36 L C -0.509 176.371 176.870 0.016 0.000 0.979 36 L CA -0.896 53.934 54.840 -0.017 0.000 0.857 36 L CB 2.155 44.192 42.059 -0.036 0.000 1.213 36 L HN 0.069 8.352 8.230 0.088 0.000 0.418 37 T N 3.702 118.267 114.554 0.017 0.000 2.871 37 T HA -0.086 nan 4.350 nan 0.000 0.296 37 T C 0.098 174.898 174.700 0.167 0.000 0.998 37 T CA 1.539 63.710 62.100 0.118 0.000 1.162 37 T CB -0.031 68.959 68.868 0.203 0.000 0.947 37 T HN 0.173 8.399 8.240 -0.024 0.000 0.536 38 R N 5.297 125.870 120.500 0.122 0.000 2.531 38 R HA 0.266 nan 4.340 nan 0.000 0.316 38 R C -0.015 176.325 176.300 0.066 0.000 0.955 38 R CA -1.758 54.354 56.100 0.021 0.000 1.120 38 R CB 1.372 31.588 30.300 -0.141 0.000 1.361 38 R HN 0.501 8.844 8.270 0.123 0.000 0.534 39 M N -3.911 115.786 119.600 0.161 0.000 2.393 39 M HA -0.320 nan 4.480 nan 0.000 0.201 39 M C -0.004 176.335 176.300 0.065 0.000 0.403 39 M CA 1.192 56.589 55.300 0.162 0.000 0.471 39 M CB -2.882 29.858 32.600 0.233 0.000 1.669 39 M HN 0.235 8.639 8.290 0.190 0.000 0.864 40 R N -3.058 117.423 120.500 -0.031 0.000 2.393 40 R HA 0.095 nan 4.340 nan 0.000 0.244 40 R C -0.848 175.454 176.300 0.003 0.000 0.920 40 R CA -0.945 55.131 56.100 -0.039 0.000 1.076 40 R CB -0.112 30.045 30.300 -0.238 0.000 1.119 40 R HN 0.141 8.356 8.270 -0.051 0.024 0.524 41 A N -1.747 121.093 122.820 0.034 0.000 2.332 41 A HA 0.239 nan 4.320 nan 0.000 0.258 41 A C -0.032 177.575 177.584 0.038 0.000 1.087 41 A CA -0.837 51.206 52.037 0.011 0.000 0.802 41 A CB 1.298 20.325 19.000 0.044 0.000 1.042 41 A HN -0.529 7.615 8.150 0.076 0.051 0.489 42 L N -1.105 120.117 121.223 -0.002 0.000 2.312 42 L HA 0.214 nan 4.340 nan 0.000 0.281 42 L C -0.554 176.372 176.870 0.093 0.000 1.070 42 L CA -0.484 54.367 54.840 0.020 0.000 0.805 42 L CB 0.764 42.786 42.059 -0.062 0.000 1.174 42 L HN 0.552 8.649 8.230 -0.048 0.104 0.434 43 H N 5.092 124.182 119.070 0.033 0.000 2.457 43 H HA 0.399 nan 4.556 nan 0.000 0.335 43 H C -1.738 173.612 175.328 0.036 0.000 1.115 43 H CA -2.729 53.356 56.048 0.061 0.000 1.219 43 H CB 1.631 31.444 29.762 0.086 0.000 1.471 43 H HN 0.398 8.790 8.280 0.187 0.000 0.491 44 P HA 0.144 nan 4.420 nan 0.000 0.278 44 P C -0.943 176.258 177.300 -0.164 0.000 1.258 44 P CA -0.734 61.989 63.100 -0.628 0.000 0.811 44 P CB 1.226 32.627 31.700 -0.499 0.000 1.063 45 G N -0.502 108.285 108.800 -0.021 0.000 2.253 45 G HA2 -0.305 nan 3.960 nan 0.000 0.209 45 G HA3 -0.305 nan 3.960 nan 0.000 0.209 45 G C -0.731 174.161 174.900 -0.014 0.000 0.997 45 G CA -0.344 44.756 45.100 0.000 0.000 0.640 45 G HN 0.216 8.537 8.290 0.052 0.000 0.496 46 N N -1.850 116.904 118.700 0.089 0.000 2.738 46 N HA -0.422 nan 4.740 nan 0.000 0.249 46 N C -1.489 173.998 175.510 -0.038 0.000 1.047 46 N CA 0.890 54.008 53.050 0.115 0.000 0.707 46 N CB -1.109 37.516 38.487 0.231 0.000 0.937 46 N HN -0.413 7.982 8.380 0.128 0.062 0.545 47 I N -1.185 119.341 120.570 -0.073 0.000 2.365 47 I HA 0.238 nan 4.170 nan 0.000 0.291 47 I C -1.488 174.511 176.117 -0.197 0.000 1.004 47 I CA -3.876 57.327 61.300 -0.160 0.000 1.311 47 I CB -0.368 37.544 38.000 -0.147 0.000 1.401 47 I HN -0.368 7.824 8.210 -0.029 0.000 0.491 48 P HA -0.124 nan 4.420 nan 0.000 0.264 48 P C -1.820 175.311 177.300 -0.281 0.000 1.179 48 P CA 0.247 63.080 63.100 -0.444 0.000 0.763 48 P CB 0.104 31.252 31.700 -0.920 0.000 0.806 49 N N 2.735 121.323 118.700 -0.186 0.000 2.434 49 N HA -0.214 nan 4.740 nan 0.000 0.268 49 N C 1.044 176.430 175.510 -0.207 0.000 1.256 49 N CA 0.767 53.707 53.050 -0.183 0.000 0.914 49 N CB 0.422 38.852 38.487 -0.095 0.000 1.088 49 N HN 0.242 8.537 8.380 -0.142 0.000 0.478 50 R N 5.995 126.343 120.500 -0.253 0.000 2.189 50 R HA -0.190 nan 4.340 nan 0.000 0.223 50 R C 0.538 176.711 176.300 -0.213 0.000 1.092 50 R CA 2.485 58.457 56.100 -0.214 0.000 0.989 50 R CB -0.252 29.931 30.300 -0.194 0.000 0.876 50 R HN 0.608 8.717 8.270 -0.269 0.000 0.457 51 D N -3.761 116.423 120.400 -0.360 0.000 2.324 51 D HA 0.115 nan 4.640 nan 0.000 0.212 51 D C 0.634 176.875 176.300 -0.097 0.000 0.984 51 D CA 1.852 55.639 54.000 -0.355 0.000 0.885 51 D CB 1.246 41.601 40.800 -0.742 0.000 0.996 51 D HN -0.010 8.335 8.370 -0.506 -0.279 0.505 52 W N -2.510 118.849 121.300 0.098 0.000 2.782 52 W HA 0.334 nan 4.660 nan 0.000 0.268 52 W C 0.278 176.916 176.519 0.199 0.000 1.043 52 W CA -0.696 56.755 57.345 0.176 0.000 1.387 52 W CB 1.261 30.917 29.460 0.326 0.000 0.904 52 W HN -0.446 7.892 8.180 -0.094 -0.215 0.625 53 A N 1.474 124.512 122.820 0.364 0.000 1.898 53 A HA -0.240 nan 4.320 nan 0.000 0.216 53 A C 1.734 179.523 177.584 0.341 0.000 1.181 53 A CA 3.406 55.648 52.037 0.342 0.000 0.620 53 A CB -0.993 18.127 19.000 0.200 0.000 0.819 53 A HN -0.443 7.842 8.150 0.225 0.000 0.442 54 V N -1.210 118.828 119.914 0.205 0.000 2.295 54 V HA -0.478 nan 4.120 nan 0.000 0.246 54 V C 1.896 178.097 176.094 0.177 0.000 1.049 54 V CA 4.607 67.010 62.300 0.172 0.000 1.024 54 V CB -0.813 31.055 31.823 0.076 0.000 0.648 54 V HN 0.300 8.577 8.190 0.144 0.000 0.447 55 E N -0.419 119.876 120.200 0.157 0.000 2.077 55 E HA -0.353 nan 4.350 nan 0.000 0.193 55 E C 1.349 177.991 176.600 0.071 0.000 0.989 55 E CA 2.484 58.951 56.400 0.113 0.000 0.800 55 E CB -0.625 29.151 29.700 0.126 0.000 0.746 55 E HN -0.354 8.108 8.360 0.170 0.000 0.452 56 Y N 0.730 120.948 120.300 -0.137 0.000 2.114 56 Y HA -0.481 nan 4.550 nan 0.000 0.282 56 Y C 2.140 177.893 175.900 -0.244 0.000 1.165 56 Y CA 4.124 61.999 58.100 -0.375 0.000 1.148 56 Y CB 0.001 37.976 38.460 -0.809 0.000 0.972 56 Y HN -0.347 8.031 8.280 0.162 0.000 0.504 57 Y N -3.030 117.224 120.300 -0.076 0.000 2.286 57 Y HA -0.314 nan 4.550 nan 0.000 0.293 57 Y C 2.471 178.307 175.900 -0.107 0.000 1.124 57 Y CA 3.975 61.996 58.100 -0.133 0.000 1.178 57 Y CB -0.215 38.288 38.460 0.071 0.000 1.010 57 Y HN -0.382 8.057 8.280 0.265 0.000 0.536 58 T N 1.846 116.464 114.554 0.107 0.000 2.684 58 T HA -0.383 nan 4.350 nan 0.000 0.267 58 T C 2.750 177.454 174.700 0.007 0.000 1.036 58 T CA 4.545 66.678 62.100 0.055 0.000 1.148 58 T CB -0.637 68.266 68.868 0.058 0.000 0.863 58 T HN 0.022 8.352 8.240 0.149 0.000 0.436 59 Q N 0.713 120.492 119.800 -0.035 0.000 2.170 59 Q HA -0.312 nan 4.340 nan 0.000 0.203 59 Q C 2.505 178.476 176.000 -0.049 0.000 0.976 59 Q CA 3.136 58.912 55.803 -0.045 0.000 0.858 59 Q CB -0.213 28.485 28.738 -0.068 0.000 0.907 59 Q HN 0.142 8.385 8.270 -0.046 0.000 0.433 60 R N -2.339 118.084 120.500 -0.129 0.000 2.300 60 R HA -0.033 nan 4.340 nan 0.000 0.199 60 R C 0.736 177.018 176.300 -0.031 0.000 0.920 60 R CA 1.063 57.106 56.100 -0.096 0.000 1.046 60 R CB 0.091 30.185 30.300 -0.344 0.000 0.984 60 R HN -0.655 7.379 8.270 -0.211 0.109 0.493 61 A N -1.440 121.376 122.820 -0.007 0.000 2.379 61 A HA 0.312 nan 4.320 nan 0.000 0.236 61 A C 0.292 177.900 177.584 0.040 0.000 1.272 61 A CA -0.031 52.018 52.037 0.020 0.000 0.886 61 A CB -0.493 18.518 19.000 0.017 0.000 0.962 61 A HN -0.357 7.628 8.150 -0.014 0.156 0.504 62 Q N -1.718 118.114 119.800 0.053 0.000 2.224 62 Q HA -0.260 nan 4.340 nan 0.000 0.203 62 Q C -0.038 175.999 176.000 0.063 0.000 0.970 62 Q CA 1.718 57.552 55.803 0.051 0.000 0.865 62 Q CB -0.298 28.467 28.738 0.046 0.000 0.922 62 Q HN -0.598 7.617 8.270 0.059 0.090 0.445 63 R N 0.470 121.027 120.500 0.095 0.000 2.216 63 R HA 0.274 nan 4.340 nan 0.000 0.332 63 R C -2.279 174.108 176.300 0.144 0.000 1.056 63 R CA -3.367 52.797 56.100 0.106 0.000 0.901 63 R CB 0.083 30.436 30.300 0.089 0.000 1.039 63 R HN -0.290 8.052 8.270 0.119 0.000 0.456 64 P HA -0.302 nan 4.420 nan 0.000 0.264 64 P C -0.387 177.002 177.300 0.148 0.000 1.179 64 P CA 0.713 63.862 63.100 0.082 0.000 0.763 64 P CB 0.028 31.771 31.700 0.071 0.000 0.806 65 G N 2.968 111.806 108.800 0.063 0.000 2.147 65 G HA2 -0.442 nan 3.960 nan 0.000 0.244 65 G HA3 -0.442 nan 3.960 nan 0.000 0.244 65 G C -0.421 174.563 174.900 0.139 0.000 1.005 65 G CA 0.069 45.280 45.100 0.185 0.000 0.713 65 G HN 0.420 8.541 8.290 -0.079 0.122 0.515 66 T N 2.763 117.390 114.554 0.122 0.000 2.856 66 T HA 0.107 nan 4.350 nan 0.000 0.292 66 T C -1.411 173.376 174.700 0.145 0.000 0.980 66 T CA 0.645 62.806 62.100 0.102 0.000 1.091 66 T CB 1.167 70.177 68.868 0.236 0.000 0.936 66 T HN -0.541 7.722 8.240 0.092 0.032 0.503 67 M N 6.611 126.252 119.600 0.069 0.000 2.120 67 M HA 0.330 nan 4.480 nan 0.000 0.354 67 M C -1.729 174.576 176.300 0.009 0.000 1.287 67 M CA 0.340 55.691 55.300 0.084 0.000 1.103 67 M CB 1.118 33.633 32.600 -0.142 0.000 1.623 67 M HN 0.474 8.725 8.290 -0.065 0.000 0.471 68 I N 6.562 127.184 120.570 0.087 0.000 2.406 68 I HA 0.571 nan 4.170 nan 0.000 0.290 68 I C -1.536 174.649 176.117 0.113 0.000 0.999 68 I CA -1.161 60.164 61.300 0.042 0.000 1.124 68 I CB 2.207 40.252 38.000 0.075 0.000 1.289 68 I HN 0.055 8.389 8.210 0.207 0.000 0.441 69 I N 7.732 128.348 120.570 0.077 0.000 2.336 69 I HA 0.428 nan 4.170 nan 0.000 0.292 69 I C -0.448 175.776 176.117 0.178 0.000 0.991 69 I CA -1.154 60.229 61.300 0.138 0.000 1.227 69 I CB 0.871 38.922 38.000 0.085 0.000 1.366 69 I HN 0.376 8.598 8.210 0.020 0.000 0.466 70 T N 4.024 118.697 114.554 0.199 0.000 2.766 70 T HA 0.050 nan 4.350 nan 0.000 0.295 70 T C 0.587 175.433 174.700 0.243 0.000 1.024 70 T CA -0.964 61.325 62.100 0.315 0.000 1.018 70 T CB 0.773 69.778 68.868 0.229 0.000 1.002 70 T HN 0.079 8.412 8.240 0.157 0.000 0.532 71 E N 0.185 120.591 120.200 0.343 0.000 2.485 71 E HA -0.291 nan 4.350 nan 0.000 0.266 71 E C 0.932 177.555 176.600 0.039 0.000 1.090 71 E CA 0.492 56.990 56.400 0.164 0.000 0.987 71 E CB 0.096 29.955 29.700 0.265 0.000 0.974 71 E HN -0.297 8.411 8.360 0.579 0.000 0.455 72 G N -1.757 106.892 108.800 -0.251 0.000 2.432 72 G HA2 -0.105 nan 3.960 nan 0.000 0.239 72 G HA3 -0.105 nan 3.960 nan 0.000 0.239 72 G C -1.555 173.432 174.900 0.145 0.000 1.291 72 G CA -0.219 44.729 45.100 -0.253 0.000 0.863 72 G HN -0.207 7.823 8.290 -0.432 0.000 0.560 73 A N 3.930 126.889 122.820 0.232 0.000 2.356 73 A HA 0.532 nan 4.320 nan 0.000 0.310 73 A C -1.572 176.200 177.584 0.314 0.000 1.075 73 A CA -1.521 50.644 52.037 0.213 0.000 0.746 73 A CB 2.705 21.777 19.000 0.120 0.000 1.221 73 A HN 0.407 8.696 8.150 0.233 0.000 0.443 74 F N 3.257 123.467 119.950 0.432 0.000 2.471 74 F HA 0.247 nan 4.527 nan 0.000 0.353 74 F C 1.125 177.132 175.800 0.346 0.000 1.113 74 F CA -0.816 57.383 58.000 0.332 0.000 1.262 74 F CB 0.510 39.724 39.000 0.355 0.000 1.146 74 F HN 0.470 8.846 8.300 0.128 0.000 0.578 75 I N -4.488 116.293 120.570 0.351 0.000 3.059 75 I HA -0.094 nan 4.170 nan 0.000 0.270 75 I C -1.223 175.022 176.117 0.214 0.000 1.238 75 I CA 1.494 62.919 61.300 0.209 0.000 1.478 75 I CB 0.121 38.060 38.000 -0.102 0.000 1.097 75 I HN -0.280 8.085 8.210 0.257 0.000 0.455 76 S N -3.403 112.316 115.700 0.032 0.000 2.627 76 S HA 0.246 nan 4.470 nan 0.000 0.268 76 S C -1.704 172.263 174.600 -1.055 0.000 1.130 76 S CA -1.449 56.389 58.200 -0.603 0.000 0.819 76 S CB 1.222 64.177 63.200 -0.409 0.000 1.100 76 S HN -0.766 7.562 8.310 0.111 0.048 0.465 77 P HA -0.047 nan 4.420 nan 0.000 0.217 77 P C 0.900 177.893 177.300 -0.512 0.000 1.151 77 P CA 2.422 64.972 63.100 -0.918 0.000 0.828 77 P CB 0.253 31.555 31.700 -0.662 0.000 0.788 78 Q N -0.185 119.357 119.800 -0.430 0.000 2.224 78 Q HA -0.217 nan 4.340 nan 0.000 0.203 78 Q C 0.959 176.850 176.000 -0.182 0.000 0.970 78 Q CA 2.230 57.863 55.803 -0.282 0.000 0.865 78 Q CB -1.170 27.372 28.738 -0.326 0.000 0.922 78 Q HN 0.250 8.228 8.270 -0.485 0.000 0.445 79 A N -2.380 120.324 122.820 -0.194 0.000 2.168 79 A HA -0.054 nan 4.320 nan 0.000 0.215 79 A C 0.014 177.245 177.584 -0.588 0.000 1.152 79 A CA 0.956 52.907 52.037 -0.144 0.000 0.716 79 A CB -0.187 18.784 19.000 -0.048 0.000 0.794 79 A HN -0.540 7.287 8.150 -0.294 0.147 0.465 80 G N -2.502 105.753 108.800 -0.908 0.000 2.945 80 G HA2 0.201 nan 3.960 nan 0.000 0.156 80 G HA3 0.201 nan 3.960 nan 0.000 0.156 80 G C -0.699 173.527 174.900 -1.124 0.000 1.375 80 G CA -1.415 42.582 45.100 -1.839 0.000 1.039 80 G HN -0.676 7.051 8.290 -0.634 0.183 0.586 81 G N -3.535 104.757 108.800 -0.847 0.000 2.613 81 G HA2 -0.128 nan 3.960 nan 0.000 0.199 81 G HA3 -0.128 nan 3.960 nan 0.000 0.199 81 G C -1.350 173.375 174.900 -0.291 0.000 0.991 81 G CA -0.317 44.488 45.100 -0.491 0.000 0.756 81 G HN 0.098 7.920 8.290 -0.780 0.000 0.515 82 Y N -0.588 119.691 120.300 -0.035 0.000 2.341 82 Y HA 0.329 nan 4.550 nan 0.000 0.338 82 Y C -0.871 175.203 175.900 0.289 0.000 0.965 82 Y CA -2.881 55.311 58.100 0.153 0.000 1.108 82 Y CB 0.957 39.554 38.460 0.229 0.000 1.180 82 Y HN -0.384 7.762 8.280 -0.222 0.000 0.458 83 D N 4.238 124.859 120.400 0.367 0.000 2.264 83 D HA -0.164 nan 4.640 nan 0.000 0.208 83 D C 0.166 176.658 176.300 0.320 0.000 0.966 83 D CA 2.509 56.675 54.000 0.277 0.000 0.864 83 D CB 0.009 40.792 40.800 -0.029 0.000 0.933 83 D HN 0.477 9.056 8.370 0.348 0.000 0.499 84 N N -2.215 116.670 118.700 0.308 0.000 2.328 84 N HA 0.131 nan 4.740 nan 0.000 0.247 84 N C -2.116 173.549 175.510 0.258 0.000 1.165 84 N CA -0.400 52.800 53.050 0.249 0.000 0.873 84 N CB 0.654 39.254 38.487 0.188 0.000 1.125 84 N HN 0.054 8.595 8.380 0.335 0.040 0.513 85 A N 1.207 124.228 122.820 0.334 0.000 2.320 85 A HA 0.524 nan 4.320 nan 0.000 0.334 85 A C -2.994 174.668 177.584 0.130 0.000 1.147 85 A CA -3.208 48.958 52.037 0.215 0.000 0.820 85 A CB 0.475 19.555 19.000 0.134 0.000 1.218 85 A HN -0.803 7.560 8.150 0.447 0.055 0.482 86 P HA 0.214 nan 4.420 nan 0.000 0.276 86 P C -1.580 175.841 177.300 0.201 0.000 1.244 86 P CA -0.400 62.794 63.100 0.156 0.000 0.801 86 P CB 0.762 32.609 31.700 0.245 0.000 1.006 87 G N -2.128 106.789 108.800 0.194 0.000 2.644 87 G HA2 0.562 nan 3.960 nan 0.000 0.307 87 G HA3 0.562 nan 3.960 nan 0.000 0.307 87 G C -2.233 172.814 174.900 0.245 0.000 1.250 87 G CA -1.602 43.634 45.100 0.227 0.000 0.996 87 G HN -0.155 8.171 8.290 0.060 0.000 0.489 88 V N -0.775 119.294 119.914 0.259 0.000 2.925 88 V HA 0.372 nan 4.120 nan 0.000 0.361 88 V C -1.553 174.676 176.094 0.225 0.000 1.361 88 V CA -0.540 61.859 62.300 0.166 0.000 1.184 88 V CB -0.138 31.714 31.823 0.048 0.000 1.245 88 V HN 0.218 8.685 8.190 0.462 0.000 0.575 89 W N -2.934 118.454 121.300 0.146 0.000 2.842 89 W HA 0.220 nan 4.660 nan 0.000 0.267 89 W C -1.736 174.838 176.519 0.092 0.000 1.219 89 W CA -0.865 56.540 57.345 0.100 0.000 1.458 89 W CB 0.975 30.485 29.460 0.083 0.000 1.006 89 W HN -0.446 7.729 8.180 -0.008 0.000 0.603 90 S N -1.942 113.603 115.700 -0.258 0.000 2.664 90 S HA 0.131 nan 4.470 nan 0.000 0.304 90 S C 0.768 175.336 174.600 -0.054 0.000 1.099 90 S CA -2.140 55.998 58.200 -0.103 0.000 1.003 90 S CB 2.804 65.858 63.200 -0.242 0.000 1.092 90 S HN -0.967 7.033 8.310 -0.516 0.000 0.525 91 E N 2.555 122.753 120.200 -0.003 0.000 2.077 91 E HA -0.391 nan 4.350 nan 0.000 0.193 91 E C 1.893 178.475 176.600 -0.030 0.000 0.989 91 E CA 3.685 60.086 56.400 0.002 0.000 0.800 91 E CB -0.407 29.299 29.700 0.010 0.000 0.746 91 E HN 0.824 9.198 8.360 0.023 0.000 0.452 92 E N -1.942 118.222 120.200 -0.060 0.000 2.153 92 E HA -0.292 nan 4.350 nan 0.000 0.194 92 E C 2.524 179.057 176.600 -0.113 0.000 0.988 92 E CA 2.575 58.926 56.400 -0.082 0.000 0.811 92 E CB -0.551 29.094 29.700 -0.092 0.000 0.746 92 E HN 0.285 8.610 8.360 -0.058 0.000 0.466 93 Q N -0.750 118.968 119.800 -0.137 0.000 2.046 93 Q HA -0.250 nan 4.340 nan 0.000 0.200 93 Q C 2.567 178.572 176.000 0.008 0.000 0.975 93 Q CA 2.784 58.514 55.803 -0.123 0.000 0.836 93 Q CB 0.138 28.801 28.738 -0.125 0.000 0.896 93 Q HN -0.785 7.384 8.270 -0.168 0.000 0.428 94 M N -1.256 118.387 119.600 0.071 0.000 2.296 94 M HA -0.165 nan 4.480 nan 0.000 0.265 94 M C 2.333 178.655 176.300 0.036 0.000 1.064 94 M CA 1.208 56.586 55.300 0.130 0.000 1.109 94 M CB -1.173 31.490 32.600 0.106 0.000 1.396 94 M HN -0.194 8.108 8.290 0.020 0.000 0.430 95 V N -0.425 119.477 119.914 -0.020 0.000 2.407 95 V HA -0.424 nan 4.120 nan 0.000 0.248 95 V C 2.188 178.223 176.094 -0.098 0.000 1.055 95 V CA 4.823 67.095 62.300 -0.047 0.000 1.049 95 V CB -1.083 30.710 31.823 -0.050 0.000 0.662 95 V HN -0.026 8.138 8.190 -0.024 0.012 0.455 96 E N -1.117 118.986 120.200 -0.163 0.000 2.122 96 E HA -0.128 nan 4.350 nan 0.000 0.190 96 E C 2.288 178.675 176.600 -0.356 0.000 0.977 96 E CA 1.973 58.215 56.400 -0.262 0.000 0.820 96 E CB -0.400 29.091 29.700 -0.348 0.000 0.770 96 E HN -0.504 7.640 8.360 -0.154 0.124 0.462 97 W N 0.205 121.287 121.300 -0.363 0.000 2.363 97 W HA -0.274 nan 4.660 nan 0.000 0.296 97 W C 2.188 178.075 176.519 -1.053 0.000 1.212 97 W CA 3.482 60.374 57.345 -0.755 0.000 1.260 97 W CB -0.119 28.911 29.460 -0.716 0.000 1.131 97 W HN 0.039 8.080 8.180 -0.232 0.000 0.530 98 T N 1.338 115.692 114.554 -0.332 0.000 2.699 98 T HA -0.487 nan 4.350 nan 0.000 0.268 98 T C 2.009 176.636 174.700 -0.121 0.000 1.036 98 T CA 5.295 67.304 62.100 -0.152 0.000 1.147 98 T CB -0.814 68.049 68.868 -0.007 0.000 0.862 98 T HN 0.236 8.384 8.240 -0.153 0.000 0.446 99 K N 0.713 121.029 120.400 -0.141 0.000 2.097 99 K HA -0.231 nan 4.320 nan 0.000 0.205 99 K C 2.402 178.944 176.600 -0.095 0.000 1.050 99 K CA 3.311 59.546 56.287 -0.087 0.000 0.938 99 K CB -0.351 32.099 32.500 -0.084 0.000 0.718 99 K HN -0.734 7.408 8.250 -0.164 0.009 0.442 100 I N 0.385 120.840 120.570 -0.192 0.000 2.202 100 I HA -0.482 nan 4.170 nan 0.000 0.242 100 I C 1.893 177.974 176.117 -0.059 0.000 1.091 100 I CA 3.943 65.163 61.300 -0.134 0.000 1.368 100 I CB -0.047 37.823 38.000 -0.218 0.000 1.058 100 I HN -0.618 7.343 8.210 -0.285 0.078 0.410 101 F N -1.412 118.498 119.950 -0.068 0.000 2.171 101 F HA -0.406 nan 4.527 nan 0.000 0.300 101 F C 2.293 177.949 175.800 -0.240 0.000 1.090 101 F CA 1.493 59.354 58.000 -0.232 0.000 1.293 101 F CB -1.693 37.214 39.000 -0.155 0.000 1.013 101 F HN 0.293 8.303 8.300 -0.485 0.000 0.486 102 N N 0.013 118.782 118.700 0.116 0.000 2.120 102 N HA -0.374 nan 4.740 nan 0.000 0.188 102 N C 1.934 177.491 175.510 0.078 0.000 1.024 102 N CA 3.362 56.486 53.050 0.122 0.000 0.852 102 N CB -0.223 38.320 38.487 0.094 0.000 1.003 102 N HN 0.254 8.693 8.380 0.099 0.000 0.424 103 A N 0.467 123.312 122.820 0.043 0.000 1.933 103 A HA -0.233 nan 4.320 nan 0.000 0.218 103 A C 2.044 179.648 177.584 0.034 0.000 1.175 103 A CA 2.883 54.945 52.037 0.042 0.000 0.628 103 A CB -0.553 18.476 19.000 0.047 0.000 0.814 103 A HN -0.475 7.693 8.150 0.030 0.000 0.444 104 I N -2.060 118.510 120.570 -0.000 0.000 2.202 104 I HA -0.587 nan 4.170 nan 0.000 0.242 104 I C 2.000 178.109 176.117 -0.015 0.000 1.091 104 I CA 4.437 65.719 61.300 -0.030 0.000 1.368 104 I CB -0.079 37.870 38.000 -0.086 0.000 1.058 104 I HN -0.341 7.863 8.210 -0.009 0.000 0.410 105 H N -1.492 117.574 119.070 -0.007 0.000 2.423 105 H HA -0.202 nan 4.556 nan 0.000 0.297 105 H C 3.074 178.376 175.328 -0.044 0.000 1.075 105 H CA 2.155 58.171 56.048 -0.054 0.000 1.342 105 H CB -0.469 29.288 29.762 -0.008 0.000 1.395 105 H HN -0.025 8.205 8.280 -0.083 0.000 0.530 106 E N 0.431 120.695 120.200 0.107 0.000 2.265 106 E HA -0.231 nan 4.350 nan 0.000 0.196 106 E C 0.914 177.530 176.600 0.027 0.000 0.996 106 E CA 2.741 59.175 56.400 0.056 0.000 0.832 106 E CB -0.587 29.143 29.700 0.051 0.000 0.756 106 E HN 0.112 8.538 8.360 0.110 0.000 0.491 107 K N -2.954 117.455 120.400 0.016 0.000 2.444 107 K HA 0.017 nan 4.320 nan 0.000 0.193 107 K C -1.059 175.518 176.600 -0.039 0.000 1.024 107 K CA -0.926 55.359 56.287 -0.002 0.000 1.077 107 K CB -0.059 32.442 32.500 0.002 0.000 0.833 107 K HN -0.782 7.349 8.250 0.024 0.134 0.517 108 K N -3.792 116.564 120.400 -0.075 0.000 3.129 108 K HA -0.413 nan 4.320 nan 0.000 0.273 108 K C -0.775 175.600 176.600 -0.374 0.000 1.123 108 K CA 0.957 57.140 56.287 -0.173 0.000 0.800 108 K CB -2.264 30.189 32.500 -0.080 0.000 1.238 108 K HN 0.053 8.077 8.250 -0.036 0.205 0.492 109 S N -1.820 113.649 115.700 -0.385 0.000 2.766 109 S HA 0.877 nan 4.470 nan 0.000 0.307 109 S C -1.162 173.035 174.600 -0.670 0.000 1.121 109 S CA -0.528 57.356 58.200 -0.528 0.000 0.980 109 S CB 2.656 65.767 63.200 -0.147 0.000 1.159 109 S HN -0.654 7.494 8.310 -0.213 0.033 0.546 110 F N -1.679 118.363 119.950 0.153 0.000 2.598 110 F HA 0.783 nan 4.527 nan 0.000 0.327 110 F C -1.163 174.730 175.800 0.155 0.000 1.057 110 F CA -1.054 57.069 58.000 0.205 0.000 0.957 110 F CB 3.333 42.480 39.000 0.244 0.000 1.278 110 F HN 0.260 8.565 8.300 0.007 0.000 0.484 111 V N 0.435 120.520 119.914 0.284 0.000 2.655 111 V HA 0.557 nan 4.120 nan 0.000 0.301 111 V C -2.751 173.332 176.094 -0.019 0.000 1.082 111 V CA -0.623 61.736 62.300 0.098 0.000 0.899 111 V CB 3.166 34.908 31.823 -0.135 0.000 1.014 111 V HN 0.369 8.975 8.190 0.315 -0.227 0.429 112 W N 7.538 128.794 121.300 -0.074 0.000 2.632 112 W HA 0.583 nan 4.660 nan 0.000 0.328 112 W C -1.512 174.954 176.519 -0.088 0.000 1.044 112 W CA -2.278 55.027 57.345 -0.065 0.000 1.225 112 W CB 2.902 32.398 29.460 0.061 0.000 1.396 112 W HN 0.665 9.067 8.180 0.371 0.000 0.499 113 V N 3.313 123.223 119.914 -0.007 0.000 2.439 113 V HA 0.275 nan 4.120 nan 0.000 0.282 113 V C -1.227 174.895 176.094 0.046 0.000 1.039 113 V CA -1.453 60.804 62.300 -0.070 0.000 0.913 113 V CB 0.560 32.244 31.823 -0.232 0.000 0.983 113 V HN 0.739 8.885 8.190 -0.074 0.000 0.460 114 Q N 7.163 126.996 119.800 0.055 0.000 2.294 114 Q HA 0.414 nan 4.340 nan 0.000 0.257 114 Q C -1.063 175.013 176.000 0.126 0.000 0.955 114 Q CA -0.907 54.948 55.803 0.087 0.000 0.936 114 Q CB 1.367 30.109 28.738 0.005 0.000 1.188 114 Q HN -0.101 8.183 8.270 0.025 0.000 0.420 115 L N 7.520 128.865 121.223 0.204 0.000 2.265 115 L HA 0.345 nan 4.340 nan 0.000 0.288 115 L C -1.520 175.600 176.870 0.417 0.000 1.058 115 L CA -0.732 54.276 54.840 0.280 0.000 0.809 115 L CB 0.443 42.697 42.059 0.324 0.000 1.179 115 L HN 0.661 9.015 8.230 0.206 0.000 0.429 116 W N 6.689 128.094 121.300 0.174 0.000 2.632 116 W HA 0.364 nan 4.660 nan 0.000 0.328 116 W C -2.804 173.808 176.519 0.156 0.000 1.044 116 W CA -1.384 56.064 57.345 0.172 0.000 1.225 116 W CB 2.804 32.346 29.460 0.137 0.000 1.396 116 W HN 0.692 9.150 8.180 0.464 0.000 0.499 117 V N 6.642 126.634 119.914 0.130 0.000 2.569 117 V HA 0.371 nan 4.120 nan 0.000 0.301 117 V C 0.029 175.996 176.094 -0.212 0.000 1.044 117 V CA -0.998 61.229 62.300 -0.121 0.000 0.874 117 V CB 2.284 33.985 31.823 -0.204 0.000 1.002 117 V HN 0.177 8.526 8.190 0.264 0.000 0.424 118 L N 4.998 126.011 121.223 -0.349 0.000 2.131 118 L HA -0.107 nan 4.340 nan 0.000 0.206 118 L C 0.991 177.857 176.870 -0.006 0.000 1.087 118 L CA 1.705 56.406 54.840 -0.232 0.000 0.767 118 L CB 0.064 41.833 42.059 -0.484 0.000 0.917 118 L HN 0.565 8.549 8.230 -0.410 0.000 0.441 119 G N -3.486 105.274 108.800 -0.067 0.000 2.583 119 G HA2 -0.426 nan 3.960 nan 0.000 0.292 119 G HA3 -0.426 nan 3.960 nan 0.000 0.292 119 G C 0.709 175.659 174.900 0.083 0.000 1.203 119 G CA 0.675 45.753 45.100 -0.036 0.000 0.987 119 G HN -0.401 7.814 8.290 -0.125 0.000 0.554 120 W N 1.848 123.081 121.300 -0.111 0.000 3.077 120 W HA 0.052 nan 4.660 nan 0.000 0.245 120 W C 0.290 176.888 176.519 0.132 0.000 1.316 120 W CA -2.286 54.998 57.345 -0.102 0.000 1.537 120 W CB -1.113 28.250 29.460 -0.162 0.000 1.131 120 W HN -0.479 7.979 8.180 0.025 -0.264 0.695 121 A N -0.229 122.853 122.820 0.437 0.000 2.218 121 A HA 0.016 nan 4.320 nan 0.000 0.209 121 A C -0.667 177.020 177.584 0.171 0.000 1.168 121 A CA -0.145 52.066 52.037 0.290 0.000 0.804 121 A CB -0.784 18.382 19.000 0.276 0.000 0.834 121 A HN -0.400 7.903 8.150 0.356 0.061 0.482 122 A N -1.306 121.565 122.820 0.085 0.000 2.425 122 A HA -0.013 nan 4.320 nan 0.000 0.242 122 A C -1.106 176.472 177.584 -0.010 0.000 1.077 122 A CA -0.145 51.781 52.037 -0.185 0.000 0.781 122 A CB 0.557 19.494 19.000 -0.106 0.000 1.020 122 A HN -0.577 7.643 8.150 0.230 0.068 0.494 123 F N -1.126 118.860 119.950 0.060 0.000 2.471 123 F HA 0.121 nan 4.527 nan 0.000 0.365 123 F C -1.114 174.561 175.800 -0.207 0.000 1.095 123 F CA -3.327 54.660 58.000 -0.023 0.000 1.174 123 F CB -0.997 38.044 39.000 0.069 0.000 1.105 123 F HN -0.481 7.676 8.300 -0.239 0.000 0.535 124 P HA -0.154 nan 4.420 nan 0.000 0.223 124 P C 0.248 177.451 177.300 -0.160 0.000 1.151 124 P CA 2.298 65.129 63.100 -0.449 0.000 0.787 124 P CB -0.191 31.052 31.700 -0.760 0.000 0.788 125 D N -4.050 116.298 120.400 -0.086 0.000 2.183 125 D HA -0.181 nan 4.640 nan 0.000 0.203 125 D C 2.251 178.551 176.300 -0.000 0.000 0.969 125 D CA 3.267 57.240 54.000 -0.045 0.000 0.842 125 D CB -1.368 39.397 40.800 -0.058 0.000 0.957 125 D HN 0.503 8.786 8.370 -0.080 0.039 0.484 126 N N 0.795 119.527 118.700 0.054 0.000 2.188 126 N HA -0.160 nan 4.740 nan 0.000 0.184 126 N C 2.374 177.901 175.510 0.028 0.000 1.018 126 N CA 2.531 55.620 53.050 0.066 0.000 0.858 126 N CB -0.155 38.414 38.487 0.138 0.000 0.989 126 N HN -0.610 7.833 8.380 0.106 0.000 0.426 127 L N -0.564 120.659 121.223 0.001 0.000 2.027 127 L HA -0.317 nan 4.340 nan 0.000 0.206 127 L C 1.760 178.621 176.870 -0.014 0.000 1.074 127 L CA 3.256 58.084 54.840 -0.020 0.000 0.745 127 L CB -0.427 41.620 42.059 -0.020 0.000 0.898 127 L HN -0.696 7.513 8.230 0.002 0.021 0.433 128 A N -1.508 121.302 122.820 -0.016 0.000 1.892 128 A HA -0.388 nan 4.320 nan 0.000 0.218 128 A C 2.340 179.920 177.584 -0.007 0.000 1.188 128 A CA 3.058 55.086 52.037 -0.014 0.000 0.631 128 A CB -1.107 17.879 19.000 -0.022 0.000 0.822 128 A HN 0.401 8.475 8.150 -0.027 0.060 0.447 129 R N -1.618 118.883 120.500 0.002 0.000 2.103 129 R HA -0.283 nan 4.340 nan 0.000 0.242 129 R C 0.441 176.752 176.300 0.018 0.000 1.142 129 R CA 2.924 59.033 56.100 0.015 0.000 0.960 129 R CB -0.042 30.276 30.300 0.031 0.000 0.858 129 R HN -0.458 7.813 8.270 0.001 0.000 0.439 130 D N -4.067 116.342 120.400 0.015 0.000 2.339 130 D HA 0.027 nan 4.640 nan 0.000 0.217 130 D C -0.021 176.272 176.300 -0.012 0.000 1.050 130 D CA -0.054 53.953 54.000 0.012 0.000 0.856 130 D CB 0.051 40.863 40.800 0.020 0.000 0.922 130 D HN -0.591 7.665 8.370 0.011 0.120 0.518 131 G N -1.214 107.575 108.800 -0.018 0.000 2.132 131 G HA2 -0.443 nan 3.960 nan 0.000 0.234 131 G HA3 -0.443 nan 3.960 nan 0.000 0.234 131 G C -0.784 174.086 174.900 -0.048 0.000 0.989 131 G CA 0.359 45.441 45.100 -0.031 0.000 0.676 131 G HN -0.450 7.649 8.290 -0.012 0.185 0.522 132 L N -1.449 119.745 121.223 -0.048 0.000 2.322 132 L HA 0.228 nan 4.340 nan 0.000 0.269 132 L C -0.822 176.028 176.870 -0.034 0.000 1.012 132 L CA -1.202 53.599 54.840 -0.065 0.000 0.815 132 L CB 1.779 43.785 42.059 -0.088 0.000 1.295 132 L HN -0.169 7.934 8.230 -0.035 0.106 0.438 133 R N -1.423 119.054 120.500 -0.039 0.000 2.679 133 R HA -0.024 nan 4.340 nan 0.000 0.269 133 R C -1.106 175.279 176.300 0.142 0.000 1.076 133 R CA -0.169 55.937 56.100 0.010 0.000 1.160 133 R CB 0.768 31.035 30.300 -0.055 0.000 1.054 133 R HN -0.139 8.365 8.270 -0.072 -0.277 0.507 134 Y N 4.171 124.497 120.300 0.044 0.000 2.504 134 Y HA 0.043 nan 4.550 nan 0.000 0.339 134 Y C -2.275 173.716 175.900 0.151 0.000 0.974 134 Y CA -2.568 55.583 58.100 0.085 0.000 1.232 134 Y CB 0.547 39.068 38.460 0.101 0.000 1.108 134 Y HN 0.448 8.885 8.280 0.263 0.000 0.509 135 D N 7.497 127.941 120.400 0.072 0.000 2.193 135 D HA 0.617 nan 4.640 nan 0.000 0.249 135 D C -1.177 175.053 176.300 -0.116 0.000 1.034 135 D CA -0.861 53.172 54.000 0.055 0.000 0.902 135 D CB 2.650 43.571 40.800 0.202 0.000 1.182 135 D HN -0.053 8.406 8.370 0.149 0.000 0.436 136 S N 0.723 116.344 115.700 -0.132 0.000 2.757 136 S HA 0.321 nan 4.470 nan 0.000 0.285 136 S C -1.027 173.389 174.600 -0.307 0.000 1.196 136 S CA -1.717 56.346 58.200 -0.228 0.000 0.856 136 S CB 2.149 65.177 63.200 -0.286 0.000 1.212 136 S HN 0.637 8.881 8.310 -0.111 0.000 0.516 137 A N 0.521 122.967 122.820 -0.623 0.000 1.897 137 A HA -0.041 nan 4.320 nan 0.000 0.215 137 A C -0.368 176.830 177.584 -0.643 0.000 1.181 137 A CA 2.483 53.861 52.037 -1.098 0.000 0.620 137 A CB 0.203 18.352 19.000 -1.418 0.000 0.821 137 A HN 0.698 8.451 8.150 -0.661 0.000 0.443 138 S N -3.377 112.026 115.700 -0.495 0.000 2.704 138 S HA 0.225 nan 4.470 nan 0.000 0.296 138 S C -0.710 173.697 174.600 -0.323 0.000 1.138 138 S CA -0.729 57.250 58.200 -0.369 0.000 0.875 138 S CB 2.662 65.647 63.200 -0.357 0.000 1.151 138 S HN -0.609 7.390 8.310 -0.519 0.000 0.500 139 D N -2.669 117.564 120.400 -0.277 0.000 2.474 139 D HA 0.122 nan 4.640 nan 0.000 0.213 139 D C 0.359 176.460 176.300 -0.331 0.000 1.120 139 D CA 0.280 54.143 54.000 -0.228 0.000 0.836 139 D CB 0.805 41.560 40.800 -0.075 0.000 1.019 139 D HN 0.604 8.827 8.370 -0.245 0.000 0.507 140 N N -3.170 115.310 118.700 -0.367 0.000 2.275 140 N HA 0.029 nan 4.740 nan 0.000 0.236 140 N C -1.491 173.731 175.510 -0.480 0.000 1.154 140 N CA -0.358 52.508 53.050 -0.306 0.000 0.866 140 N CB 0.103 38.511 38.487 -0.132 0.000 1.093 140 N HN 0.276 8.458 8.380 -0.330 0.000 0.515 141 V N -1.377 118.060 119.914 -0.795 0.000 2.655 141 V HA 0.068 nan 4.120 nan 0.000 0.301 141 V C -1.930 173.738 176.094 -0.711 0.000 1.082 141 V CA -0.553 61.432 62.300 -0.524 0.000 0.899 141 V CB 2.237 33.879 31.823 -0.303 0.000 1.014 141 V HN -0.957 6.582 8.190 -0.994 0.054 0.429 142 F N 2.138 122.059 119.950 -0.049 0.000 2.509 142 F HA 0.524 nan 4.527 nan 0.000 0.334 142 F C 0.002 175.383 175.800 -0.700 0.000 1.060 142 F CA -1.910 55.964 58.000 -0.211 0.000 0.997 142 F CB 2.701 41.632 39.000 -0.114 0.000 1.271 142 F HN -0.284 7.961 8.300 -0.091 0.000 0.488 143 M N -0.004 119.061 119.600 -0.891 0.000 2.098 143 M HA -0.241 nan 4.480 nan 0.000 0.262 143 M C -1.730 174.265 176.300 -0.509 0.000 1.072 143 M CA 3.904 58.410 55.300 -1.323 0.000 1.133 143 M CB 0.617 32.444 32.600 -1.288 0.000 1.344 143 M HN 0.692 8.696 8.290 -0.476 0.000 0.414 144 D N -8.160 112.088 120.400 -0.254 0.000 2.769 144 D HA -0.052 nan 4.640 nan 0.000 0.309 144 D C -1.057 175.203 176.300 -0.068 0.000 1.315 144 D CA -0.709 53.219 54.000 -0.120 0.000 0.780 144 D CB 0.987 41.721 40.800 -0.112 0.000 1.312 144 D HN -0.783 7.462 8.370 -0.208 0.000 0.437 145 A N -0.929 121.862 122.820 -0.048 0.000 1.870 145 A HA -0.292 nan 4.320 nan 0.000 0.219 145 A C 1.445 178.997 177.584 -0.053 0.000 1.224 145 A CA 3.575 55.586 52.037 -0.044 0.000 0.650 145 A CB -1.023 17.959 19.000 -0.029 0.000 0.836 145 A HN 0.392 8.518 8.150 -0.041 0.000 0.454 146 E N -3.833 116.341 120.200 -0.042 0.000 2.347 146 E HA -0.220 nan 4.350 nan 0.000 0.196 146 E C 2.466 179.041 176.600 -0.043 0.000 1.008 146 E CA 2.539 58.912 56.400 -0.044 0.000 0.852 146 E CB -1.040 28.640 29.700 -0.033 0.000 0.783 146 E HN 0.483 8.877 8.360 -0.035 -0.055 0.505 147 Q N 0.073 119.856 119.800 -0.029 0.000 2.163 147 Q HA -0.101 nan 4.340 nan 0.000 0.198 147 Q C 2.329 178.318 176.000 -0.020 0.000 0.954 147 Q CA 2.622 58.430 55.803 0.009 0.000 0.851 147 Q CB 0.101 28.867 28.738 0.047 0.000 0.928 147 Q HN -0.271 7.965 8.270 -0.040 0.010 0.459 148 E N -0.540 119.616 120.200 -0.073 0.000 2.208 148 E HA -0.235 nan 4.350 nan 0.000 0.193 148 E C 1.952 178.463 176.600 -0.149 0.000 0.988 148 E CA 2.445 58.738 56.400 -0.179 0.000 0.828 148 E CB -0.485 29.016 29.700 -0.331 0.000 0.763 148 E HN -0.099 8.219 8.360 -0.070 0.000 0.478 149 A N 0.986 123.741 122.820 -0.108 0.000 1.865 149 A HA -0.347 nan 4.320 nan 0.000 0.217 149 A C 1.888 179.415 177.584 -0.096 0.000 1.191 149 A CA 3.241 55.223 52.037 -0.093 0.000 0.623 149 A CB -0.972 17.983 19.000 -0.075 0.000 0.826 149 A HN 0.222 8.256 8.150 -0.095 0.058 0.444 150 K N -1.651 118.690 120.400 -0.099 0.000 2.044 150 K HA -0.415 nan 4.320 nan 0.000 0.210 150 K C 2.216 178.740 176.600 -0.127 0.000 1.049 150 K CA 3.361 59.580 56.287 -0.114 0.000 0.927 150 K CB -0.082 32.347 32.500 -0.118 0.000 0.713 150 K HN -0.123 7.960 8.250 -0.089 0.113 0.443 151 A N -1.549 121.188 122.820 -0.139 0.000 1.873 151 A HA -0.209 nan 4.320 nan 0.000 0.215 151 A C 2.265 179.802 177.584 -0.079 0.000 1.186 151 A CA 3.219 55.181 52.037 -0.126 0.000 0.616 151 A CB -0.743 18.235 19.000 -0.036 0.000 0.823 151 A HN -0.366 7.708 8.150 -0.127 0.000 0.442 152 K N -1.569 118.779 120.400 -0.087 0.000 2.062 152 K HA -0.197 nan 4.320 nan 0.000 0.205 152 K C 3.081 179.646 176.600 -0.058 0.000 1.051 152 K CA 2.241 58.487 56.287 -0.069 0.000 0.941 152 K CB -0.225 32.225 32.500 -0.083 0.000 0.719 152 K HN -0.343 7.843 8.250 -0.107 0.000 0.440 153 K N -0.012 120.350 120.400 -0.064 0.000 2.089 153 K HA -0.325 nan 4.320 nan 0.000 0.210 153 K C 2.095 178.666 176.600 -0.049 0.000 1.048 153 K CA 2.842 59.096 56.287 -0.055 0.000 0.926 153 K CB -0.231 32.232 32.500 -0.061 0.000 0.714 153 K HN -0.346 7.860 8.250 -0.074 0.000 0.448 154 A N -3.618 119.167 122.820 -0.059 0.000 2.209 154 A HA -0.043 nan 4.320 nan 0.000 0.212 154 A C -0.128 177.434 177.584 -0.035 0.000 1.158 154 A CA -0.195 51.811 52.037 -0.052 0.000 0.742 154 A CB 0.065 19.022 19.000 -0.071 0.000 0.790 154 A HN -0.221 7.881 8.150 -0.072 0.004 0.472 155 N N -2.893 115.788 118.700 -0.031 0.000 2.727 155 N HA -0.379 nan 4.740 nan 0.000 0.249 155 N C -1.333 174.179 175.510 0.002 0.000 1.048 155 N CA 0.733 53.775 53.050 -0.014 0.000 0.714 155 N CB -0.808 37.672 38.487 -0.013 0.000 0.959 155 N HN -0.161 7.964 8.380 -0.040 0.231 0.544 156 N N -1.020 117.686 118.700 0.009 0.000 2.716 156 N HA 0.292 nan 4.740 nan 0.000 0.253 156 N C -2.487 173.104 175.510 0.135 0.000 1.170 156 N CA -2.485 50.593 53.050 0.047 0.000 0.807 156 N CB 1.602 40.093 38.487 0.007 0.000 1.183 156 N HN 0.110 8.375 8.380 -0.011 0.109 0.524 157 P HA 0.047 nan 4.420 nan 0.000 0.275 157 P C -1.396 176.119 177.300 0.358 0.000 1.228 157 P CA -0.520 62.717 63.100 0.230 0.000 0.786 157 P CB 0.894 32.684 31.700 0.150 0.000 0.927 158 Q N 1.185 121.249 119.800 0.440 0.000 2.289 158 Q HA -0.080 nan 4.340 nan 0.000 0.273 158 Q C -0.944 175.167 176.000 0.185 0.000 1.029 158 Q CA 0.297 56.247 55.803 0.245 0.000 0.896 158 Q CB 0.590 29.507 28.738 0.298 0.000 1.182 158 Q HN 0.214 8.774 8.270 0.484 0.000 0.385 159 H N 8.329 127.400 119.070 0.003 0.000 2.457 159 H HA 0.253 nan 4.556 nan 0.000 0.335 159 H C -1.534 173.763 175.328 -0.051 0.000 1.115 159 H CA -1.433 54.614 56.048 -0.002 0.000 1.219 159 H CB 2.686 32.464 29.762 0.026 0.000 1.471 159 H HN 0.666 9.012 8.280 0.109 0.000 0.491 160 S N 5.398 120.790 115.700 -0.514 0.000 2.489 160 S HA 0.212 nan 4.470 nan 0.000 0.277 160 S C -0.367 173.817 174.600 -0.692 0.000 1.230 160 S CA -0.404 57.516 58.200 -0.466 0.000 1.053 160 S CB 0.237 63.248 63.200 -0.315 0.000 0.955 160 S HN 0.305 8.384 8.310 -0.385 0.000 0.488 161 L N 5.190 126.193 121.223 -0.367 0.000 2.483 161 L HA 0.193 nan 4.340 nan 0.000 0.276 161 L C -0.111 176.670 176.870 -0.148 0.000 1.213 161 L CA 0.738 55.480 54.840 -0.164 0.000 0.843 161 L CB 0.364 42.461 42.059 0.064 0.000 1.107 161 L HN -0.050 8.052 8.230 -0.214 0.000 0.487 162 T N -1.872 112.643 114.554 -0.066 0.000 2.881 162 T HA 0.237 nan 4.350 nan 0.000 0.278 162 T C 1.247 175.873 174.700 -0.124 0.000 0.982 162 T CA -1.732 60.330 62.100 -0.064 0.000 0.989 162 T CB 1.715 70.581 68.868 -0.004 0.000 1.058 162 T HN 0.249 8.752 8.240 0.015 -0.254 0.529 163 K N 0.616 120.953 120.400 -0.105 0.000 2.074 163 K HA -0.527 nan 4.320 nan 0.000 0.209 163 K C 1.988 178.507 176.600 -0.135 0.000 1.048 163 K CA 4.417 60.623 56.287 -0.135 0.000 0.926 163 K CB -0.317 32.196 32.500 0.021 0.000 0.713 163 K HN 0.527 8.747 8.250 -0.050 0.000 0.444 164 D N -1.625 118.730 120.400 -0.074 0.000 2.104 164 D HA -0.246 nan 4.640 nan 0.000 0.194 164 D C 2.383 178.635 176.300 -0.079 0.000 0.994 164 D CA 3.826 57.790 54.000 -0.061 0.000 0.830 164 D CB -0.191 40.588 40.800 -0.036 0.000 0.959 164 D HN 0.159 8.487 8.370 -0.051 0.011 0.452 165 E N -0.962 119.193 120.200 -0.075 0.000 2.285 165 E HA -0.187 nan 4.350 nan 0.000 0.194 165 E C 2.601 179.161 176.600 -0.066 0.000 0.997 165 E CA 2.171 58.529 56.400 -0.070 0.000 0.845 165 E CB 0.077 29.781 29.700 0.006 0.000 0.782 165 E HN -0.696 7.530 8.360 -0.063 0.096 0.491 166 I N 1.306 121.745 120.570 -0.218 0.000 2.202 166 I HA -0.549 nan 4.170 nan 0.000 0.242 166 I C 1.436 177.389 176.117 -0.273 0.000 1.091 166 I CA 4.344 65.334 61.300 -0.517 0.000 1.368 166 I CB -0.122 37.198 38.000 -1.134 0.000 1.058 166 I HN 0.037 8.001 8.210 -0.253 0.095 0.410 167 K N -1.152 119.145 120.400 -0.171 0.000 2.103 167 K HA -0.459 nan 4.320 nan 0.000 0.207 167 K C 2.416 179.017 176.600 0.003 0.000 1.048 167 K CA 3.629 59.884 56.287 -0.053 0.000 0.930 167 K CB -0.493 31.984 32.500 -0.038 0.000 0.716 167 K HN -0.129 8.005 8.250 -0.195 0.000 0.444 168 Q N -1.136 118.642 119.800 -0.036 0.000 2.124 168 Q HA -0.256 nan 4.340 nan 0.000 0.202 168 Q C 2.294 178.282 176.000 -0.019 0.000 0.977 168 Q CA 2.622 58.385 55.803 -0.066 0.000 0.850 168 Q CB -0.619 28.023 28.738 -0.159 0.000 0.901 168 Q HN -0.371 7.858 8.270 -0.068 0.000 0.429 169 Y N -0.930 119.385 120.300 0.025 0.000 2.314 169 Y HA -0.271 nan 4.550 nan 0.000 0.293 169 Y C 2.339 178.405 175.900 0.276 0.000 1.129 169 Y CA 3.828 61.999 58.100 0.118 0.000 1.201 169 Y CB -0.098 38.521 38.460 0.266 0.000 0.999 169 Y HN -0.650 7.614 8.280 0.143 0.101 0.541 170 I N -0.568 120.251 120.570 0.415 0.000 2.252 170 I HA -0.649 nan 4.170 nan 0.000 0.245 170 I C 1.761 178.039 176.117 0.268 0.000 1.102 170 I CA 4.174 65.706 61.300 0.386 0.000 1.385 170 I CB -0.407 37.731 38.000 0.230 0.000 1.064 170 I HN -0.158 8.145 8.210 0.292 0.083 0.414 171 K N -0.195 120.299 120.400 0.157 0.000 2.044 171 K HA -0.415 nan 4.320 nan 0.000 0.210 171 K C 2.326 178.988 176.600 0.104 0.000 1.049 171 K CA 3.529 59.876 56.287 0.100 0.000 0.927 171 K CB -0.578 31.947 32.500 0.041 0.000 0.713 171 K HN 0.082 8.410 8.250 0.129 0.000 0.443 172 E N -0.453 119.800 120.200 0.088 0.000 2.106 172 E HA -0.301 nan 4.350 nan 0.000 0.192 172 E C 2.727 179.377 176.600 0.083 0.000 0.984 172 E CA 2.951 59.380 56.400 0.048 0.000 0.806 172 E CB -0.073 29.605 29.700 -0.037 0.000 0.750 172 E HN -0.389 8.019 8.360 0.079 0.000 0.458 173 Y N -0.277 120.101 120.300 0.131 0.000 2.128 173 Y HA -0.434 nan 4.550 nan 0.000 0.284 173 Y C 2.337 178.287 175.900 0.083 0.000 1.154 173 Y CA 4.402 62.570 58.100 0.113 0.000 1.149 173 Y CB -0.342 38.178 38.460 0.101 0.000 0.976 173 Y HN -0.122 8.325 8.280 0.278 0.000 0.505 174 V N -0.832 119.226 119.914 0.240 0.000 2.343 174 V HA -0.537 nan 4.120 nan 0.000 0.247 174 V C 2.018 178.177 176.094 0.109 0.000 1.051 174 V CA 4.346 66.732 62.300 0.143 0.000 1.036 174 V CB -1.087 30.802 31.823 0.110 0.000 0.654 174 V HN -0.172 8.172 8.190 0.257 0.000 0.451 175 Q N -0.293 119.570 119.800 0.104 0.000 2.050 175 Q HA -0.365 nan 4.340 nan 0.000 0.202 175 Q C 2.023 178.083 176.000 0.100 0.000 0.980 175 Q CA 2.910 58.767 55.803 0.090 0.000 0.840 175 Q CB -0.690 28.101 28.738 0.088 0.000 0.898 175 Q HN -0.248 8.088 8.270 0.111 0.000 0.424 176 A N -1.294 121.596 122.820 0.117 0.000 1.930 176 A HA -0.250 nan 4.320 nan 0.000 0.217 176 A C 1.782 179.416 177.584 0.084 0.000 1.175 176 A CA 2.788 54.896 52.037 0.120 0.000 0.627 176 A CB -0.921 18.160 19.000 0.135 0.000 0.815 176 A HN 0.078 8.300 8.150 0.120 0.000 0.443 177 A N -1.442 121.431 122.820 0.090 0.000 1.902 177 A HA -0.331 nan 4.320 nan 0.000 0.217 177 A C 2.093 179.686 177.584 0.014 0.000 1.181 177 A CA 3.247 55.311 52.037 0.045 0.000 0.623 177 A CB -0.831 18.205 19.000 0.060 0.000 0.818 177 A HN 0.028 8.253 8.150 0.126 0.000 0.443 178 K N -1.798 118.621 120.400 0.032 0.000 2.044 178 K HA -0.481 nan 4.320 nan 0.000 0.210 178 K C 2.266 178.882 176.600 0.027 0.000 1.049 178 K CA 3.897 60.198 56.287 0.023 0.000 0.927 178 K CB -0.313 32.209 32.500 0.037 0.000 0.713 178 K HN 0.267 8.441 8.250 0.052 0.107 0.443 179 N N -0.251 118.478 118.700 0.049 0.000 2.166 179 N HA -0.305 nan 4.740 nan 0.000 0.186 179 N C 2.518 178.065 175.510 0.061 0.000 1.019 179 N CA 2.839 55.927 53.050 0.063 0.000 0.856 179 N CB -0.126 38.414 38.487 0.088 0.000 0.993 179 N HN 0.205 8.514 8.380 0.061 0.107 0.426 180 S N 1.377 117.086 115.700 0.015 0.000 2.371 180 S HA -0.215 nan 4.470 nan 0.000 0.224 180 S C 1.582 176.126 174.600 -0.093 0.000 1.029 180 S CA 4.116 62.299 58.200 -0.027 0.000 0.978 180 S CB -0.151 62.972 63.200 -0.129 0.000 0.833 180 S HN -0.386 7.928 8.310 0.006 0.000 0.466 181 I N 1.170 121.678 120.570 -0.103 0.000 2.233 181 I HA -0.334 nan 4.170 nan 0.000 0.243 181 I C 2.450 178.539 176.117 -0.047 0.000 1.093 181 I CA 1.447 62.673 61.300 -0.124 0.000 1.380 181 I CB -1.399 36.532 38.000 -0.114 0.000 1.067 181 I HN -0.249 7.915 8.210 -0.077 0.000 0.413 182 A N 1.049 123.869 122.820 -0.001 0.000 1.940 182 A HA -0.260 nan 4.320 nan 0.000 0.219 182 A C 1.376 179.007 177.584 0.077 0.000 1.176 182 A CA 2.891 54.947 52.037 0.032 0.000 0.631 182 A CB -0.571 18.452 19.000 0.039 0.000 0.814 182 A HN 0.201 8.349 8.150 -0.003 0.000 0.446 183 A N -4.738 118.164 122.820 0.137 0.000 2.235 183 A HA -0.028 nan 4.320 nan 0.000 0.208 183 A C -0.157 177.628 177.584 0.334 0.000 1.172 183 A CA -0.021 52.160 52.037 0.240 0.000 0.786 183 A CB 0.296 19.501 19.000 0.341 0.000 0.804 183 A HN -0.193 7.930 8.150 0.130 0.105 0.479 184 G N -4.705 104.186 108.800 0.152 0.000 2.168 184 G HA2 -0.324 nan 3.960 nan 0.000 0.197 184 G HA3 -0.324 nan 3.960 nan 0.000 0.197 184 G C -1.525 173.265 174.900 -0.184 0.000 0.997 184 G CA -0.430 44.735 45.100 0.108 0.000 0.658 184 G HN -0.210 7.917 8.290 0.058 0.199 0.513 185 A N 0.323 122.741 122.820 -0.670 0.000 2.386 185 A HA 0.151 nan 4.320 nan 0.000 0.248 185 A C -0.426 176.841 177.584 -0.527 0.000 1.082 185 A CA 0.115 51.560 52.037 -0.986 0.000 0.789 185 A CB 0.424 18.746 19.000 -1.130 0.000 1.025 185 A HN -0.132 7.724 8.150 -0.489 0.000 0.490 186 D N -0.721 119.363 120.400 -0.526 0.000 2.317 186 D HA -0.011 nan 4.640 nan 0.000 0.211 186 D C 0.031 175.695 176.300 -1.059 0.000 0.966 186 D CA 1.493 55.155 54.000 -0.564 0.000 0.876 186 D CB 0.790 41.377 40.800 -0.354 0.000 0.927 186 D HN 0.371 8.415 8.370 -0.545 0.000 0.519 187 G N -5.400 102.629 108.800 -1.286 0.000 2.342 187 G HA2 0.197 nan 3.960 nan 0.000 0.297 187 G HA3 0.197 nan 3.960 nan 0.000 0.297 187 G C -3.209 171.361 174.900 -0.551 0.000 1.313 187 G CA 0.222 44.528 45.100 -1.325 0.000 0.830 187 G HN -0.909 6.733 8.290 -1.016 0.038 0.506 188 V N -6.580 113.288 119.914 -0.077 0.000 2.876 188 V HA 0.853 nan 4.120 nan 0.000 0.312 188 V C -2.525 173.758 176.094 0.313 0.000 1.085 188 V CA -3.356 59.017 62.300 0.123 0.000 0.945 188 V CB 3.673 35.516 31.823 0.033 0.000 1.017 188 V HN 0.424 8.589 8.190 -0.042 0.000 0.428 189 E N 3.155 123.528 120.200 0.287 0.000 2.151 189 E HA 0.652 nan 4.350 nan 0.000 0.275 189 E C -1.108 175.570 176.600 0.131 0.000 0.936 189 E CA -2.501 54.018 56.400 0.199 0.000 0.777 189 E CB 3.132 33.009 29.700 0.294 0.000 1.108 189 E HN 0.253 8.654 8.360 0.250 0.109 0.401 190 I N 7.476 128.079 120.570 0.055 0.000 2.396 190 I HA 0.065 nan 4.170 nan 0.000 0.289 190 I C -1.425 174.771 176.117 0.132 0.000 1.056 190 I CA -0.086 61.257 61.300 0.072 0.000 1.365 190 I CB 0.111 38.069 38.000 -0.069 0.000 1.407 190 I HN 0.696 8.783 8.210 -0.025 0.108 0.509 191 H N 10.603 129.744 119.070 0.118 0.000 2.934 191 H HA 0.128 nan 4.556 nan 0.000 0.273 191 H C -1.314 174.087 175.328 0.121 0.000 1.121 191 H CA -0.705 55.417 56.048 0.123 0.000 1.451 191 H CB -0.269 29.593 29.762 0.166 0.000 1.469 191 H HN -0.282 8.209 8.280 0.352 0.000 0.476 192 S N 6.533 122.421 115.700 0.314 0.000 2.751 192 S HA 0.116 nan 4.470 nan 0.000 0.247 192 S C -1.708 173.033 174.600 0.235 0.000 1.103 192 S CA -1.021 57.273 58.200 0.157 0.000 1.090 192 S CB -0.024 63.202 63.200 0.042 0.000 0.928 192 S HN -0.277 8.203 8.310 0.283 0.000 0.502 193 A N -0.051 123.015 122.820 0.411 0.000 2.470 193 A HA 0.484 nan 4.320 nan 0.000 0.271 193 A C -1.183 176.639 177.584 0.396 0.000 1.269 193 A CA -0.974 51.279 52.037 0.359 0.000 0.828 193 A CB 2.106 21.299 19.000 0.322 0.000 1.374 193 A HN -0.682 7.758 8.150 0.483 0.000 0.454 194 N N -3.040 115.881 118.700 0.369 0.000 2.678 194 N HA -0.439 nan 4.740 nan 0.000 0.249 194 N C 0.469 176.028 175.510 0.083 0.000 1.119 194 N CA 1.492 54.789 53.050 0.413 0.000 0.718 194 N CB -1.990 36.938 38.487 0.735 0.000 1.060 194 N HN 0.569 9.120 8.380 0.284 0.000 0.552 195 G N -6.449 102.343 108.800 -0.014 0.000 2.143 195 G HA2 -0.473 nan 3.960 nan 0.000 0.249 195 G HA3 -0.473 nan 3.960 nan 0.000 0.249 195 G C -0.906 173.777 174.900 -0.362 0.000 0.981 195 G CA 0.592 45.581 45.100 -0.184 0.000 0.665 195 G HN 0.275 8.912 8.290 0.090 -0.293 0.528 196 Y N -1.911 118.384 120.300 -0.008 0.000 2.421 196 Y HA 0.118 nan 4.550 nan 0.000 0.366 196 Y C 0.402 176.218 175.900 -0.139 0.000 1.360 196 Y CA -0.533 57.539 58.100 -0.048 0.000 1.663 196 Y CB 0.524 38.978 38.460 -0.011 0.000 1.677 196 Y HN -0.839 7.392 8.280 -0.022 0.036 0.584 197 L N -0.114 121.116 121.223 0.011 0.000 1.989 197 L HA -0.278 nan 4.340 nan 0.000 0.211 197 L C 1.552 178.392 176.870 -0.051 0.000 1.071 197 L CA 3.705 58.500 54.840 -0.075 0.000 0.749 197 L CB 0.039 42.013 42.059 -0.141 0.000 0.890 197 L HN -0.182 8.095 8.230 0.078 0.000 0.431 198 L N -3.857 117.275 121.223 -0.152 0.000 2.131 198 L HA -0.476 nan 4.340 nan 0.000 0.210 198 L C 2.138 178.982 176.870 -0.042 0.000 1.092 198 L CA 3.102 57.805 54.840 -0.228 0.000 0.759 198 L CB -1.017 40.851 42.059 -0.318 0.000 0.903 198 L HN 0.009 8.166 8.230 -0.123 0.000 0.435 199 N N -0.966 117.725 118.700 -0.016 0.000 2.216 199 N HA -0.356 nan 4.740 nan 0.000 0.183 199 N C 2.043 177.513 175.510 -0.066 0.000 1.017 199 N CA 2.876 55.934 53.050 0.013 0.000 0.861 199 N CB -0.009 38.510 38.487 0.053 0.000 0.986 199 N HN -0.535 7.832 8.380 -0.014 0.005 0.428 200 Q N -0.566 119.118 119.800 -0.193 0.000 2.181 200 Q HA -0.387 nan 4.340 nan 0.000 0.205 200 Q C 2.819 178.635 176.000 -0.308 0.000 0.980 200 Q CA 3.279 58.831 55.803 -0.418 0.000 0.862 200 Q CB -0.218 28.076 28.738 -0.740 0.000 0.905 200 Q HN -0.144 8.010 8.270 -0.193 0.000 0.429 201 F N -1.604 118.225 119.950 -0.201 0.000 2.234 201 F HA -0.186 nan 4.527 nan 0.000 0.296 201 F C 1.367 177.112 175.800 -0.093 0.000 1.089 201 F CA 3.279 61.220 58.000 -0.098 0.000 1.343 201 F CB 0.065 39.093 39.000 0.045 0.000 1.040 201 F HN -0.647 7.711 8.300 0.271 0.104 0.498 202 L N -3.255 118.007 121.223 0.065 0.000 2.141 202 L HA -0.253 nan 4.340 nan 0.000 0.209 202 L C -0.184 176.635 176.870 -0.085 0.000 1.094 202 L CA 1.914 56.726 54.840 -0.047 0.000 0.763 202 L CB 0.030 42.021 42.059 -0.113 0.000 0.908 202 L HN -0.506 7.694 8.230 0.077 0.076 0.437 203 D N -1.681 118.679 120.400 -0.067 0.000 2.264 203 D HA 0.200 nan 4.640 nan 0.000 0.250 203 D C -1.378 174.888 176.300 -0.057 0.000 1.113 203 D CA -2.450 51.527 54.000 -0.038 0.000 0.871 203 D CB 2.647 43.446 40.800 -0.002 0.000 1.167 203 D HN -0.852 7.440 8.370 -0.082 0.029 0.447 204 P HA -0.193 nan 4.420 nan 0.000 0.220 204 P C 0.043 177.346 177.300 0.005 0.000 1.148 204 P CA 1.851 64.935 63.100 -0.028 0.000 0.803 204 P CB 0.205 31.896 31.700 -0.014 0.000 0.782 205 H N -0.524 118.520 119.070 -0.044 0.000 2.293 205 H HA -0.212 nan 4.556 nan 0.000 0.300 205 H C 0.498 175.802 175.328 -0.041 0.000 1.082 205 H CA 2.456 58.493 56.048 -0.018 0.000 1.308 205 H CB 0.176 29.958 29.762 0.033 0.000 1.375 205 H HN -0.262 8.309 8.280 0.146 -0.204 0.495 206 S N -4.630 110.933 115.700 -0.229 0.000 2.527 206 S HA -0.108 nan 4.470 nan 0.000 0.222 206 S C -0.220 174.108 174.600 -0.454 0.000 0.985 206 S CA 0.865 58.796 58.200 -0.449 0.000 0.921 206 S CB 0.743 63.525 63.200 -0.697 0.000 0.772 206 S HN -0.582 7.668 8.310 -0.099 0.000 0.529 207 N N 1.322 119.822 118.700 -0.334 0.000 2.626 207 N HA 0.157 nan 4.740 nan 0.000 0.242 207 N C -1.059 174.310 175.510 -0.236 0.000 1.005 207 N CA -0.720 52.122 53.050 -0.347 0.000 0.905 207 N CB 1.089 39.397 38.487 -0.298 0.000 1.128 207 N HN -0.669 7.417 8.380 -0.239 0.150 0.512 208 T N 1.416 115.826 114.554 -0.240 0.000 3.269 208 T HA 0.331 nan 4.350 nan 0.000 0.269 208 T C 0.469 175.081 174.700 -0.147 0.000 0.993 208 T CA -1.633 60.367 62.100 -0.167 0.000 0.909 208 T CB -0.610 68.162 68.868 -0.160 0.000 1.115 208 T HN 0.332 8.397 8.240 -0.292 0.000 0.543 209 R N 3.499 123.906 120.500 -0.154 0.000 2.679 209 R HA 0.097 nan 4.340 nan 0.000 0.269 209 R C 0.289 176.551 176.300 -0.064 0.000 1.076 209 R CA 0.330 56.366 56.100 -0.107 0.000 1.160 209 R CB 0.850 31.101 30.300 -0.082 0.000 1.054 209 R HN -0.298 8.099 8.270 -0.183 -0.236 0.507 210 T N -4.656 109.872 114.554 -0.043 0.000 3.043 210 T HA 0.285 nan 4.350 nan 0.000 0.272 210 T C -0.813 173.877 174.700 -0.017 0.000 0.990 210 T CA -0.964 61.116 62.100 -0.034 0.000 0.897 210 T CB -0.259 68.587 68.868 -0.036 0.000 1.111 210 T HN 0.200 8.414 8.240 -0.044 0.000 0.529 211 D N 3.964 124.369 120.400 0.008 0.000 2.430 211 D HA 0.046 nan 4.640 nan 0.000 0.285 211 D C 0.956 177.260 176.300 0.007 0.000 1.210 211 D CA -1.641 52.373 54.000 0.025 0.000 1.080 211 D CB 0.327 41.171 40.800 0.074 0.000 1.134 211 D HN -0.567 7.813 8.370 0.015 0.000 0.562 212 E N -3.004 117.184 120.200 -0.019 0.000 2.418 212 E HA -0.181 nan 4.350 nan 0.000 0.197 212 E C 1.427 177.847 176.600 -0.299 0.000 1.026 212 E CA 2.280 58.576 56.400 -0.174 0.000 0.862 212 E CB -0.249 29.282 29.700 -0.281 0.000 0.799 212 E HN 0.593 8.966 8.360 0.023 0.000 0.518 213 Y N -3.037 117.275 120.300 0.021 0.000 2.458 213 Y HA -0.012 nan 4.550 nan 0.000 0.256 213 Y C -0.204 175.746 175.900 0.085 0.000 1.159 213 Y CA 0.054 58.209 58.100 0.092 0.000 1.261 213 Y CB 0.810 39.384 38.460 0.190 0.000 1.119 213 Y HN -0.785 7.785 8.280 0.223 -0.156 0.524 214 G N -3.554 105.305 108.800 0.098 0.000 2.725 214 G HA2 0.343 nan 3.960 nan 0.000 0.288 214 G HA3 0.343 nan 3.960 nan 0.000 0.288 214 G C -1.535 173.346 174.900 -0.032 0.000 1.399 214 G CA -1.063 44.046 45.100 0.015 0.000 0.859 214 G HN -0.722 7.546 8.290 0.050 0.051 0.479 215 G N -3.296 105.471 108.800 -0.054 0.000 2.213 215 G HA2 -0.226 nan 3.960 nan 0.000 0.236 215 G HA3 -0.226 nan 3.960 nan 0.000 0.236 215 G C -1.216 173.639 174.900 -0.075 0.000 0.991 215 G CA 0.160 45.223 45.100 -0.062 0.000 0.629 215 G HN -0.006 8.247 8.290 -0.060 0.000 0.517 216 S N -0.796 114.848 115.700 -0.093 0.000 2.615 216 S HA 0.170 nan 4.470 nan 0.000 0.269 216 S C 0.497 175.001 174.600 -0.160 0.000 1.161 216 S CA -1.544 56.582 58.200 -0.123 0.000 0.817 216 S CB 2.029 65.147 63.200 -0.137 0.000 1.131 216 S HN -0.526 7.683 8.310 -0.089 0.048 0.467 217 I N 3.223 123.667 120.570 -0.210 0.000 2.113 217 I HA -0.594 nan 4.170 nan 0.000 0.242 217 I C 1.467 177.326 176.117 -0.429 0.000 1.064 217 I CA 3.849 64.971 61.300 -0.297 0.000 1.320 217 I CB -0.403 37.384 38.000 -0.354 0.000 1.028 217 I HN 0.574 8.675 8.210 -0.182 0.000 0.406 218 E N -2.301 117.561 120.200 -0.563 0.000 2.110 218 E HA -0.274 nan 4.350 nan 0.000 0.193 218 E C 2.319 178.806 176.600 -0.187 0.000 0.988 218 E CA 3.202 59.283 56.400 -0.531 0.000 0.804 218 E CB -0.787 28.685 29.700 -0.379 0.000 0.745 218 E HN 0.420 8.499 8.360 -0.468 0.000 0.458 219 N N -1.096 117.510 118.700 -0.158 0.000 2.300 219 N HA -0.094 nan 4.740 nan 0.000 0.179 219 N C 2.358 177.859 175.510 -0.014 0.000 1.016 219 N CA 2.004 54.989 53.050 -0.107 0.000 0.876 219 N CB 0.027 38.453 38.487 -0.101 0.000 0.979 219 N HN -0.554 7.716 8.380 -0.183 0.000 0.432 220 R N 0.612 121.099 120.500 -0.021 0.000 2.115 220 R HA -0.221 nan 4.340 nan 0.000 0.230 220 R C 1.071 177.418 176.300 0.078 0.000 1.111 220 R CA 2.987 59.112 56.100 0.043 0.000 0.976 220 R CB -0.017 30.260 30.300 -0.039 0.000 0.870 220 R HN 0.025 8.244 8.270 -0.085 0.000 0.445 221 A N -3.601 119.249 122.820 0.051 0.000 2.169 221 A HA 0.073 nan 4.320 nan 0.000 0.212 221 A C 0.504 178.158 177.584 0.116 0.000 1.153 221 A CA 1.232 53.330 52.037 0.102 0.000 0.756 221 A CB -0.156 19.000 19.000 0.260 0.000 0.813 221 A HN -0.272 7.864 8.150 -0.002 0.013 0.471 222 R N -0.570 119.995 120.500 0.108 0.000 2.091 222 R HA -0.327 nan 4.340 nan 0.000 0.238 222 R C 1.198 177.618 176.300 0.199 0.000 1.136 222 R CA 3.751 59.895 56.100 0.074 0.000 0.959 222 R CB -0.209 30.010 30.300 -0.135 0.000 0.856 222 R HN -0.594 7.543 8.270 0.086 0.185 0.437 223 F N -2.688 117.311 119.950 0.082 0.000 2.113 223 F HA -0.146 nan 4.527 nan 0.000 0.297 223 F C 1.581 177.309 175.800 -0.120 0.000 1.103 223 F CA 1.575 59.550 58.000 -0.041 0.000 1.248 223 F CB -0.627 38.149 39.000 -0.373 0.000 0.999 223 F HN -0.038 8.505 8.300 0.405 0.000 0.475 224 T N 2.981 117.486 114.554 -0.082 0.000 2.684 224 T HA -0.420 nan 4.350 nan 0.000 0.267 224 T C 2.242 176.877 174.700 -0.109 0.000 1.036 224 T CA 5.257 67.247 62.100 -0.183 0.000 1.148 224 T CB -0.420 68.371 68.868 -0.129 0.000 0.863 224 T HN -0.021 8.199 8.240 -0.033 0.000 0.436 225 L N 0.076 121.280 121.223 -0.032 0.000 2.093 225 L HA -0.440 nan 4.340 nan 0.000 0.208 225 L C 1.861 178.720 176.870 -0.018 0.000 1.085 225 L CA 3.425 58.243 54.840 -0.036 0.000 0.755 225 L CB -0.545 41.507 42.059 -0.012 0.000 0.904 225 L HN 0.133 8.369 8.230 0.011 0.000 0.435 226 E N 0.097 120.318 120.200 0.036 0.000 2.077 226 E HA -0.392 nan 4.350 nan 0.000 0.193 226 E C 2.510 179.117 176.600 0.011 0.000 0.989 226 E CA 3.622 60.053 56.400 0.052 0.000 0.800 226 E CB -0.092 29.685 29.700 0.128 0.000 0.746 226 E HN -0.068 8.338 8.360 0.078 0.000 0.452 227 V N 0.869 120.755 119.914 -0.047 0.000 2.287 227 V HA -0.376 nan 4.120 nan 0.000 0.248 227 V C 1.996 177.989 176.094 -0.169 0.000 1.053 227 V CA 4.645 66.820 62.300 -0.207 0.000 1.027 227 V CB -0.935 30.561 31.823 -0.545 0.000 0.646 227 V HN -0.028 8.153 8.190 -0.014 0.000 0.447 228 V N -0.018 119.810 119.914 -0.144 0.000 2.252 228 V HA -0.581 nan 4.120 nan 0.000 0.249 228 V C 1.768 177.829 176.094 -0.055 0.000 1.056 228 V CA 4.676 66.913 62.300 -0.105 0.000 1.022 228 V CB -0.901 30.860 31.823 -0.103 0.000 0.641 228 V HN 0.026 8.126 8.190 -0.150 0.000 0.445 229 D N -1.316 119.062 120.400 -0.036 0.000 2.144 229 D HA -0.217 nan 4.640 nan 0.000 0.200 229 D C 2.258 178.560 176.300 0.003 0.000 0.978 229 D CA 3.393 57.386 54.000 -0.011 0.000 0.833 229 D CB -0.631 40.166 40.800 -0.006 0.000 0.961 229 D HN 0.074 8.419 8.370 -0.041 0.000 0.470 230 A N 0.231 123.054 122.820 0.005 0.000 1.902 230 A HA -0.210 nan 4.320 nan 0.000 0.217 230 A C 2.174 179.771 177.584 0.022 0.000 1.181 230 A CA 3.204 55.254 52.037 0.023 0.000 0.623 230 A CB -0.524 18.500 19.000 0.041 0.000 0.818 230 A HN 0.206 8.354 8.150 -0.003 0.000 0.443 231 L N -3.246 117.980 121.223 0.005 0.000 2.156 231 L HA -0.285 nan 4.340 nan 0.000 0.208 231 L C 2.253 179.129 176.870 0.010 0.000 1.095 231 L CA 2.735 57.582 54.840 0.012 0.000 0.770 231 L CB -0.433 41.626 42.059 -0.000 0.000 0.914 231 L HN -0.257 7.961 8.230 -0.020 0.000 0.439 232 V N 0.156 120.078 119.914 0.015 0.000 2.307 232 V HA -0.490 nan 4.120 nan 0.000 0.245 232 V C 2.339 178.459 176.094 0.043 0.000 1.045 232 V CA 4.485 66.810 62.300 0.043 0.000 1.024 232 V CB -0.808 31.054 31.823 0.065 0.000 0.651 232 V HN 0.374 8.567 8.190 0.004 0.000 0.449 233 E N 0.874 121.094 120.200 0.033 0.000 2.085 233 E HA -0.342 nan 4.350 nan 0.000 0.194 233 E C 1.807 178.421 176.600 0.023 0.000 0.994 233 E CA 2.669 59.087 56.400 0.030 0.000 0.801 233 E CB -0.842 28.873 29.700 0.025 0.000 0.743 233 E HN -0.107 8.270 8.360 0.028 0.000 0.453 234 A N -0.661 122.172 122.820 0.021 0.000 1.845 234 A HA -0.177 nan 4.320 nan 0.000 0.215 234 A C 1.347 178.931 177.584 0.001 0.000 1.195 234 A CA 2.514 54.560 52.037 0.017 0.000 0.616 234 A CB 0.518 19.533 19.000 0.026 0.000 0.832 234 A HN -0.122 8.042 8.150 0.024 0.000 0.443 235 I N -10.635 109.927 120.570 -0.012 0.000 4.338 235 I HA 0.309 nan 4.170 nan 0.000 0.329 235 I C -1.093 174.982 176.117 -0.069 0.000 1.378 235 I CA -1.099 60.176 61.300 -0.042 0.000 1.170 235 I CB 1.777 39.742 38.000 -0.060 0.000 1.206 235 I HN -0.162 8.045 8.210 -0.006 0.000 0.432 236 G N -0.322 108.447 108.800 -0.053 0.000 2.788 236 G HA2 -0.309 nan 3.960 nan 0.000 0.686 236 G HA3 -0.309 nan 3.960 nan 0.000 0.686 236 G C 0.275 175.081 174.900 -0.157 0.000 1.147 236 G CA -0.377 44.655 45.100 -0.114 0.000 0.755 236 G HN -0.516 7.765 8.290 -0.016 0.000 0.634 237 H N 1.850 120.923 119.070 0.005 0.000 2.491 237 H HA -0.261 nan 4.556 nan 0.000 0.290 237 H C 0.728 176.085 175.328 0.048 0.000 1.050 237 H CA 2.410 58.469 56.048 0.018 0.000 1.309 237 H CB -0.311 29.465 29.762 0.024 0.000 1.392 237 H HN 0.624 8.858 8.280 -0.077 0.000 0.554 238 E N -1.003 118.924 120.200 -0.454 0.000 2.502 238 E HA -0.105 nan 4.350 nan 0.000 0.194 238 E C -0.001 176.617 176.600 0.030 0.000 1.062 238 E CA 0.794 57.126 56.400 -0.114 0.000 0.867 238 E CB -1.385 28.218 29.700 -0.161 0.000 0.888 238 E HN 0.415 8.305 8.360 -0.689 0.058 0.510 239 K N -1.891 118.472 120.400 -0.061 0.000 2.440 239 K HA 0.194 nan 4.320 nan 0.000 0.206 239 K C -1.755 174.855 176.600 0.016 0.000 1.025 239 K CA -0.653 55.556 56.287 -0.131 0.000 1.135 239 K CB 0.550 32.906 32.500 -0.240 0.000 0.856 239 K HN -0.357 7.651 8.250 -0.134 0.162 0.502 240 V N -0.926 119.065 119.914 0.129 0.000 2.588 240 V HA 0.634 nan 4.120 nan 0.000 0.304 240 V C -1.562 174.462 176.094 -0.118 0.000 1.042 240 V CA -1.564 60.775 62.300 0.065 0.000 0.877 240 V CB 3.312 35.127 31.823 -0.015 0.000 0.996 240 V HN -0.629 7.579 8.190 0.119 0.053 0.425 241 G N 3.813 112.378 108.800 -0.392 0.000 2.473 241 G HA2 0.939 nan 3.960 nan 0.000 0.321 241 G HA3 0.939 nan 3.960 nan 0.000 0.321 241 G C -3.473 171.075 174.900 -0.588 0.000 1.200 241 G CA -1.938 42.413 45.100 -1.248 0.000 0.963 241 G HN 0.462 8.682 8.290 -0.117 0.000 0.483 242 L N 0.447 121.367 121.223 -0.505 0.000 2.381 242 L HA 0.746 nan 4.340 nan 0.000 0.274 242 L C -2.612 174.215 176.870 -0.073 0.000 0.988 242 L CA -1.079 53.627 54.840 -0.223 0.000 0.824 242 L CB 4.001 45.909 42.059 -0.251 0.000 1.263 242 L HN -0.408 7.420 8.230 -0.671 0.000 0.410 243 R N 5.556 126.063 120.500 0.011 0.000 2.407 243 R HA 0.858 nan 4.340 nan 0.000 0.303 243 R C -2.079 174.247 176.300 0.044 0.000 0.981 243 R CA -1.112 54.997 56.100 0.014 0.000 0.905 243 R CB 2.346 32.602 30.300 -0.074 0.000 1.099 243 R HN 0.426 8.707 8.270 0.019 0.000 0.459 244 L N 5.791 127.028 121.223 0.023 0.000 2.401 244 L HA 0.435 nan 4.340 nan 0.000 0.266 244 L C -2.307 174.551 176.870 -0.020 0.000 0.991 244 L CA -1.944 52.933 54.840 0.061 0.000 0.818 244 L CB 4.206 46.304 42.059 0.066 0.000 1.321 244 L HN 0.677 8.898 8.230 -0.016 0.000 0.413 245 S N 2.081 117.747 115.700 -0.057 0.000 2.259 245 S HA 0.472 nan 4.470 nan 0.000 0.181 245 S C -0.987 173.414 174.600 -0.332 0.000 1.589 245 S CA -3.129 55.013 58.200 -0.097 0.000 1.234 245 S CB -0.139 63.082 63.200 0.035 0.000 1.119 245 S HN 0.459 8.773 8.310 0.006 0.000 0.458 246 P HA -0.231 nan 4.420 nan 0.000 0.216 246 P C -0.531 176.342 177.300 -0.712 0.000 1.154 246 P CA 2.327 64.692 63.100 -1.225 0.000 0.865 246 P CB 0.116 31.276 31.700 -0.900 0.000 0.789 247 Y N -6.941 113.256 120.300 -0.172 0.000 2.485 247 Y HA 0.100 nan 4.550 nan 0.000 0.260 247 Y C 0.065 175.907 175.900 -0.097 0.000 1.173 247 Y CA -0.501 57.515 58.100 -0.140 0.000 1.252 247 Y CB -0.342 38.080 38.460 -0.064 0.000 1.123 247 Y HN -0.212 7.999 8.280 -0.061 0.033 0.524 248 G N -0.788 108.045 108.800 0.055 0.000 2.483 248 G HA2 -0.029 nan 3.960 nan 0.000 0.248 248 G HA3 -0.029 nan 3.960 nan 0.000 0.248 248 G C -1.260 173.698 174.900 0.097 0.000 1.248 248 G CA 0.193 45.353 45.100 0.101 0.000 0.838 248 G HN -0.580 7.541 8.290 -0.014 0.161 0.566 249 V N -4.682 115.311 119.914 0.132 0.000 3.502 249 V HA 0.465 nan 4.120 nan 0.000 0.288 249 V C -0.372 175.837 176.094 0.191 0.000 1.461 249 V CA -1.285 61.086 62.300 0.119 0.000 1.029 249 V CB 0.444 32.316 31.823 0.082 0.000 0.843 249 V HN 0.029 8.313 8.190 0.157 0.000 0.438 250 F N 4.199 124.169 119.950 0.034 0.000 2.563 250 F HA -0.124 nan 4.527 nan 0.000 0.363 250 F C -0.802 174.995 175.800 -0.004 0.000 1.123 250 F CA 0.573 58.573 58.000 0.001 0.000 1.307 250 F CB 0.259 39.268 39.000 0.015 0.000 1.115 250 F HN -0.644 7.869 8.300 0.356 0.000 0.592 251 N N 4.339 122.768 118.700 -0.451 0.000 2.776 251 N HA -0.366 nan 4.740 nan 0.000 0.249 251 N C -1.009 174.529 175.510 0.045 0.000 1.111 251 N CA 1.263 54.090 53.050 -0.372 0.000 0.711 251 N CB -1.524 36.641 38.487 -0.535 0.000 1.065 251 N HN 0.474 8.605 8.380 -0.415 0.000 0.556 252 S N -6.181 109.552 115.700 0.054 0.000 3.748 252 S HA -0.434 nan 4.470 nan 0.000 0.329 252 S C -0.625 174.141 174.600 0.278 0.000 1.104 252 S CA 0.845 59.142 58.200 0.161 0.000 0.954 252 S CB -0.758 62.540 63.200 0.163 0.000 0.910 252 S HN -0.225 8.044 8.310 0.005 0.043 0.494 253 M N -0.743 118.961 119.600 0.175 0.000 2.368 253 M HA 0.125 nan 4.480 nan 0.000 0.311 253 M C 0.417 176.766 176.300 0.082 0.000 1.168 253 M CA -1.218 54.172 55.300 0.150 0.000 1.044 253 M CB 0.957 33.629 32.600 0.119 0.000 1.506 253 M HN -0.636 7.733 8.290 0.131 0.000 0.475 254 S N -0.289 115.451 115.700 0.068 0.000 2.371 254 S HA -0.065 nan 4.470 nan 0.000 0.224 254 S C 0.695 175.285 174.600 -0.016 0.000 1.029 254 S CA 2.041 60.247 58.200 0.009 0.000 0.978 254 S CB 0.678 63.896 63.200 0.029 0.000 0.833 254 S HN 0.311 9.156 8.310 0.098 -0.476 0.466 255 G N -1.447 107.342 108.800 -0.018 0.000 2.645 255 G HA2 -0.349 nan 3.960 nan 0.000 0.239 255 G HA3 -0.349 nan 3.960 nan 0.000 0.239 255 G C 0.446 175.269 174.900 -0.129 0.000 1.331 255 G CA -0.231 44.818 45.100 -0.085 0.000 0.890 255 G HN -0.806 7.492 8.290 0.014 0.000 0.572 256 G N 0.684 109.280 108.800 -0.339 0.000 2.498 256 G HA2 -0.257 nan 3.960 nan 0.000 0.219 256 G HA3 -0.257 nan 3.960 nan 0.000 0.219 256 G C 0.063 174.942 174.900 -0.034 0.000 1.119 256 G CA 1.161 46.086 45.100 -0.292 0.000 0.766 256 G HN 0.554 8.484 8.290 -0.601 0.000 0.552 257 A N 0.394 123.183 122.820 -0.051 0.000 2.019 257 A HA -0.164 nan 4.320 nan 0.000 0.219 257 A C 0.239 177.831 177.584 0.014 0.000 1.164 257 A CA 0.956 53.000 52.037 0.012 0.000 0.644 257 A CB -0.074 18.924 19.000 -0.004 0.000 0.805 257 A HN -0.147 7.881 8.150 -0.118 0.051 0.449 258 E N -0.958 119.244 120.200 0.003 0.000 2.223 258 E HA 0.010 nan 4.350 nan 0.000 0.282 258 E C 1.053 177.666 176.600 0.022 0.000 1.046 258 E CA -0.641 55.766 56.400 0.012 0.000 0.857 258 E CB 0.395 30.102 29.700 0.013 0.000 1.055 258 E HN -0.700 7.630 8.360 -0.013 0.022 0.409 259 T N 3.203 117.771 114.554 0.023 0.000 2.995 259 T HA -0.009 nan 4.350 nan 0.000 0.269 259 T C 1.250 175.956 174.700 0.011 0.000 1.091 259 T CA 1.776 63.892 62.100 0.027 0.000 1.128 259 T CB -0.505 68.377 68.868 0.024 0.000 0.891 259 T HN 0.506 8.758 8.240 0.020 0.000 0.492 260 G N 0.928 109.728 108.800 -0.001 0.000 3.088 260 G HA2 0.125 nan 3.960 nan 0.000 0.212 260 G HA3 0.125 nan 3.960 nan 0.000 0.212 260 G C -0.047 174.841 174.900 -0.019 0.000 1.173 260 G CA -0.035 45.055 45.100 -0.017 0.000 0.779 260 G HN -0.294 8.242 8.290 0.002 -0.245 0.540 261 I N 1.695 122.262 120.570 -0.004 0.000 2.286 261 I HA -0.299 nan 4.170 nan 0.000 0.245 261 I C 0.970 177.099 176.117 0.020 0.000 1.104 261 I CA 2.442 63.761 61.300 0.031 0.000 1.397 261 I CB 0.325 38.327 38.000 0.003 0.000 1.072 261 I HN -0.529 7.607 8.210 0.001 0.074 0.417 262 V N -0.726 119.113 119.914 -0.125 0.000 2.407 262 V HA -0.488 nan 4.120 nan 0.000 0.248 262 V C 1.536 177.493 176.094 -0.229 0.000 1.055 262 V CA 4.335 66.418 62.300 -0.361 0.000 1.049 262 V CB -1.215 30.329 31.823 -0.465 0.000 0.662 262 V HN 0.094 8.227 8.190 -0.095 0.000 0.455 263 A N -2.526 120.230 122.820 -0.106 0.000 1.969 263 A HA -0.319 nan 4.320 nan 0.000 0.218 263 A C 1.969 179.557 177.584 0.007 0.000 1.169 263 A CA 2.937 54.950 52.037 -0.039 0.000 0.635 263 A CB -0.780 18.200 19.000 -0.033 0.000 0.810 263 A HN -0.025 8.071 8.150 -0.090 0.000 0.445 264 Q N -0.427 119.351 119.800 -0.036 0.000 2.079 264 Q HA -0.284 nan 4.340 nan 0.000 0.200 264 Q C 2.284 178.203 176.000 -0.135 0.000 0.974 264 Q CA 2.593 58.323 55.803 -0.122 0.000 0.840 264 Q CB -0.243 28.341 28.738 -0.257 0.000 0.898 264 Q HN -0.376 7.792 8.270 -0.041 0.078 0.430 265 Y N -1.414 118.928 120.300 0.070 0.000 2.420 265 Y HA -0.229 nan 4.550 nan 0.000 0.292 265 Y C 1.724 177.789 175.900 0.275 0.000 1.119 265 Y CA 2.791 60.991 58.100 0.166 0.000 1.229 265 Y CB -0.169 38.418 38.460 0.212 0.000 1.026 265 Y HN -0.379 8.017 8.280 0.193 0.000 0.554 266 A N 0.273 123.317 122.820 0.373 0.000 1.972 266 A HA -0.330 nan 4.320 nan 0.000 0.219 266 A C 1.429 179.149 177.584 0.226 0.000 1.169 266 A CA 2.988 55.240 52.037 0.358 0.000 0.635 266 A CB -1.121 18.000 19.000 0.202 0.000 0.810 266 A HN 0.503 8.674 8.150 0.208 0.104 0.446 267 Y N -0.882 119.461 120.300 0.071 0.000 2.163 267 Y HA -0.440 nan 4.550 nan 0.000 0.288 267 Y C 1.753 177.665 175.900 0.021 0.000 1.136 267 Y CA 3.886 62.003 58.100 0.027 0.000 1.147 267 Y CB 0.194 38.642 38.460 -0.021 0.000 0.987 267 Y HN -0.512 7.919 8.280 0.273 0.013 0.509 268 V N -0.564 119.289 119.914 -0.102 0.000 2.261 268 V HA -0.592 nan 4.120 nan 0.000 0.246 268 V C 1.811 177.813 176.094 -0.154 0.000 1.047 268 V CA 4.406 66.603 62.300 -0.172 0.000 1.015 268 V CB -1.199 30.598 31.823 -0.043 0.000 0.642 268 V HN -0.656 7.592 8.190 0.095 0.000 0.446 269 A N -2.064 120.740 122.820 -0.026 0.000 1.940 269 A HA -0.320 nan 4.320 nan 0.000 0.219 269 A C 2.040 179.638 177.584 0.023 0.000 1.176 269 A CA 3.451 55.484 52.037 -0.007 0.000 0.631 269 A CB -0.774 18.282 19.000 0.093 0.000 0.814 269 A HN 0.153 8.347 8.150 0.073 0.000 0.446 270 G N -2.660 106.128 108.800 -0.021 0.000 2.403 270 G HA2 -0.281 nan 3.960 nan 0.000 0.216 270 G HA3 -0.281 nan 3.960 nan 0.000 0.216 270 G C 1.537 176.381 174.900 -0.093 0.000 1.154 270 G CA 1.799 46.887 45.100 -0.021 0.000 0.784 270 G HN -0.113 8.071 8.290 -0.034 0.086 0.538 271 E N 2.250 122.299 120.200 -0.252 0.000 2.150 271 E HA -0.188 nan 4.350 nan 0.000 0.193 271 E C 2.787 179.324 176.600 -0.105 0.000 0.985 271 E CA 2.449 58.708 56.400 -0.235 0.000 0.814 271 E CB -0.427 29.027 29.700 -0.410 0.000 0.752 271 E HN -0.260 7.875 8.360 -0.375 0.000 0.466 272 L N -0.070 121.108 121.223 -0.075 0.000 2.056 272 L HA -0.259 nan 4.340 nan 0.000 0.207 272 L C 2.145 179.137 176.870 0.204 0.000 1.078 272 L CA 2.828 57.676 54.840 0.014 0.000 0.749 272 L CB -0.380 41.601 42.059 -0.131 0.000 0.901 272 L HN -0.154 8.004 8.230 -0.120 0.000 0.433 273 E N -1.165 119.185 120.200 0.249 0.000 2.204 273 E HA -0.367 nan 4.350 nan 0.000 0.195 273 E C 2.217 178.849 176.600 0.053 0.000 0.990 273 E CA 2.528 59.034 56.400 0.176 0.000 0.821 273 E CB -0.392 29.386 29.700 0.130 0.000 0.750 273 E HN -0.354 8.134 8.360 0.214 0.000 0.477 274 K N -0.532 119.882 120.400 0.023 0.000 1.991 274 K HA -0.388 nan 4.320 nan 0.000 0.212 274 K C 2.358 178.950 176.600 -0.012 0.000 1.049 274 K CA 3.364 59.647 56.287 -0.007 0.000 0.932 274 K CB -0.094 32.390 32.500 -0.027 0.000 0.717 274 K HN -0.291 7.956 8.250 0.021 0.015 0.441 275 R N -1.821 118.675 120.500 -0.007 0.000 2.127 275 R HA -0.337 nan 4.340 nan 0.000 0.238 275 R C 2.335 178.615 176.300 -0.033 0.000 1.134 275 R CA 2.994 59.082 56.100 -0.020 0.000 0.975 275 R CB -0.239 30.055 30.300 -0.011 0.000 0.865 275 R HN -0.461 7.807 8.270 -0.003 0.000 0.447 276 A N -2.841 119.979 122.820 0.000 0.000 2.067 276 A HA -0.158 nan 4.320 nan 0.000 0.219 276 A C 2.078 179.614 177.584 -0.079 0.000 1.158 276 A CA 2.566 54.577 52.037 -0.044 0.000 0.661 276 A CB -0.877 18.088 19.000 -0.059 0.000 0.801 276 A HN -0.130 7.925 8.150 0.048 0.123 0.452 277 K N -0.510 119.855 120.400 -0.058 0.000 2.067 277 K HA -0.160 nan 4.320 nan 0.000 0.203 277 K C 2.323 178.889 176.600 -0.057 0.000 1.048 277 K CA 2.129 58.383 56.287 -0.055 0.000 0.954 277 K CB 0.195 32.672 32.500 -0.039 0.000 0.737 277 K HN -0.512 7.572 8.250 -0.040 0.143 0.444 278 A N -2.515 120.272 122.820 -0.054 0.000 2.215 278 A HA -0.097 nan 4.320 nan 0.000 0.208 278 A C -0.310 177.223 177.584 -0.085 0.000 1.296 278 A CA -0.057 51.946 52.037 -0.057 0.000 0.918 278 A CB -1.666 17.306 19.000 -0.046 0.000 0.806 278 A HN -0.401 7.721 8.150 -0.046 0.000 0.490 279 G N -3.286 105.446 108.800 -0.113 0.000 2.284 279 G HA2 -0.363 nan 3.960 nan 0.000 0.247 279 G HA3 -0.363 nan 3.960 nan 0.000 0.247 279 G C 0.206 174.887 174.900 -0.365 0.000 1.012 279 G CA 0.545 45.543 45.100 -0.170 0.000 0.618 279 G HN -0.297 7.819 8.290 -0.098 0.115 0.521 280 K N 1.856 122.046 120.400 -0.350 0.000 2.403 280 K HA 0.105 nan 4.320 nan 0.000 0.235 280 K C -1.531 174.927 176.600 -0.237 0.000 1.142 280 K CA -1.505 54.457 56.287 -0.542 0.000 1.114 280 K CB -0.277 32.080 32.500 -0.237 0.000 1.777 280 K HN -0.010 8.056 8.250 -0.202 0.062 0.424 281 R N 1.316 121.704 120.500 -0.186 0.000 2.234 281 R HA -0.058 nan 4.340 nan 0.000 0.324 281 R C -0.610 175.865 176.300 0.292 0.000 1.054 281 R CA -0.481 55.684 56.100 0.107 0.000 0.912 281 R CB 0.643 30.956 30.300 0.022 0.000 1.030 281 R HN -0.557 7.495 8.270 -0.363 0.000 0.455 282 L N 5.216 126.637 121.223 0.330 0.000 2.499 282 L HA -0.107 nan 4.340 nan 0.000 0.281 282 L C 0.373 177.393 176.870 0.249 0.000 1.234 282 L CA 0.586 55.549 54.840 0.205 0.000 0.839 282 L CB 0.197 42.233 42.059 -0.038 0.000 1.104 282 L HN 0.256 8.710 8.230 0.373 0.000 0.500 283 A N 1.133 124.022 122.820 0.115 0.000 1.972 283 A HA -0.089 nan 4.320 nan 0.000 0.219 283 A C -1.042 176.682 177.584 0.233 0.000 1.169 283 A CA 2.176 54.317 52.037 0.174 0.000 0.635 283 A CB 0.992 20.142 19.000 0.249 0.000 0.810 283 A HN 0.514 8.695 8.150 0.051 0.000 0.446 284 F N -10.133 109.851 119.950 0.056 0.000 2.900 284 F HA 0.244 nan 4.527 nan 0.000 0.321 284 F C -2.520 173.199 175.800 -0.135 0.000 1.160 284 F CA -1.463 56.555 58.000 0.030 0.000 0.890 284 F CB 1.135 40.032 39.000 -0.172 0.000 1.334 284 F HN -0.909 7.177 8.300 -0.334 0.014 0.459 285 V N -1.045 118.921 119.914 0.087 0.000 2.588 285 V HA 0.591 nan 4.120 nan 0.000 0.304 285 V C -2.236 173.958 176.094 0.166 0.000 1.042 285 V CA -1.108 61.088 62.300 -0.173 0.000 0.877 285 V CB 3.126 34.561 31.823 -0.647 0.000 0.996 285 V HN 0.145 8.491 8.190 0.259 0.000 0.425 286 H N 8.254 127.374 119.070 0.084 0.000 2.539 286 H HA 0.846 nan 4.556 nan 0.000 0.332 286 H C -2.339 172.999 175.328 0.017 0.000 1.031 286 H CA -2.758 53.343 56.048 0.088 0.000 1.206 286 H CB 1.918 31.783 29.762 0.172 0.000 1.446 286 H HN 0.731 9.102 8.280 0.152 0.000 0.496 287 L N 6.085 127.455 121.223 0.245 0.000 2.346 287 L HA 0.601 nan 4.340 nan 0.000 0.276 287 L C -1.452 175.465 176.870 0.079 0.000 1.006 287 L CA -1.252 53.640 54.840 0.086 0.000 0.817 287 L CB 2.894 44.994 42.059 0.067 0.000 1.272 287 L HN 0.963 9.373 8.230 0.299 0.000 0.421 288 V N 3.053 122.971 119.914 0.006 0.000 2.546 288 V HA 0.189 nan 4.120 nan 0.000 0.284 288 V C -0.316 175.824 176.094 0.076 0.000 1.050 288 V CA -0.441 61.875 62.300 0.027 0.000 0.981 288 V CB -0.148 31.680 31.823 0.008 0.000 0.990 288 V HN 0.245 8.423 8.190 -0.019 0.000 0.474 289 E N 5.115 125.358 120.200 0.071 0.000 2.349 289 E HA 0.379 nan 4.350 nan 0.000 0.262 289 E C 0.115 176.764 176.600 0.081 0.000 1.088 289 E CA -2.882 53.567 56.400 0.081 0.000 0.899 289 E CB 0.072 29.770 29.700 -0.003 0.000 1.044 289 E HN 0.086 8.467 8.360 0.036 0.000 0.420 290 P HA -0.071 nan 4.420 nan 0.000 0.228 290 P C 0.806 178.127 177.300 0.035 0.000 1.151 290 P CA 2.031 65.193 63.100 0.103 0.000 0.770 290 P CB 0.056 31.747 31.700 -0.015 0.000 0.786 291 R N -3.254 117.217 120.500 -0.048 0.000 2.193 291 R HA -0.105 nan 4.340 nan 0.000 0.229 291 R C -0.671 175.594 176.300 -0.059 0.000 1.110 291 R CA 2.101 58.137 56.100 -0.107 0.000 0.988 291 R CB -0.026 30.121 30.300 -0.256 0.000 0.871 291 R HN 0.176 8.356 8.270 -0.063 0.053 0.458 292 V N -3.192 116.707 119.914 -0.025 0.000 2.439 292 V HA 0.247 nan 4.120 nan 0.000 0.277 292 V C 0.170 176.292 176.094 0.046 0.000 1.008 292 V CA -0.739 61.565 62.300 0.007 0.000 0.846 292 V CB 0.422 32.236 31.823 -0.016 0.000 1.031 292 V HN -0.541 7.600 8.190 -0.016 0.039 0.441 293 T N 1.073 115.672 114.554 0.075 0.000 3.081 293 T HA 0.038 nan 4.350 nan 0.000 0.250 293 T C -0.767 173.993 174.700 0.099 0.000 1.100 293 T CA 0.156 62.316 62.100 0.099 0.000 1.038 293 T CB 0.528 69.466 68.868 0.116 0.000 0.962 293 T HN 0.057 8.342 8.240 0.077 0.000 0.516 294 N N -0.296 118.442 118.700 0.063 0.000 2.500 294 N HA 0.479 nan 4.740 nan 0.000 0.291 294 N C -1.700 173.786 175.510 -0.041 0.000 1.092 294 N CA -2.690 50.365 53.050 0.009 0.000 0.890 294 N CB 2.169 40.723 38.487 0.111 0.000 1.466 294 N HN -0.572 7.808 8.380 0.062 0.036 0.507 295 P HA 0.100 nan 4.420 nan 0.000 0.242 295 P C -0.438 176.987 177.300 0.209 0.000 1.197 295 P CA 1.049 64.153 63.100 0.006 0.000 0.765 295 P CB -0.048 31.624 31.700 -0.046 0.000 0.936 296 F N -3.064 116.834 119.950 -0.086 0.000 2.664 296 F HA -0.035 nan 4.527 nan 0.000 0.296 296 F C 0.139 175.988 175.800 0.083 0.000 1.125 296 F CA 0.808 58.847 58.000 0.066 0.000 1.444 296 F CB 0.447 39.523 39.000 0.126 0.000 1.114 296 F HN -0.505 8.240 8.300 0.324 -0.250 0.576 297 L N -0.396 120.963 121.223 0.227 0.000 2.380 297 L HA 0.047 nan 4.340 nan 0.000 0.273 297 L C 0.485 177.440 176.870 0.141 0.000 1.138 297 L CA -0.659 54.279 54.840 0.162 0.000 0.832 297 L CB 0.196 42.336 42.059 0.134 0.000 1.124 297 L HN -0.782 7.534 8.230 0.207 0.039 0.454 298 T N 4.909 119.545 114.554 0.136 0.000 2.937 298 T HA -0.150 nan 4.350 nan 0.000 0.316 298 T C 0.229 175.015 174.700 0.143 0.000 1.079 298 T CA 1.185 63.377 62.100 0.154 0.000 1.131 298 T CB 0.118 69.058 68.868 0.120 0.000 1.000 298 T HN 0.564 8.879 8.240 0.124 0.000 0.549 299 E N 5.517 125.825 120.200 0.180 0.000 2.694 299 E HA -0.434 nan 4.350 nan 0.000 0.250 299 E C 0.721 177.397 176.600 0.126 0.000 0.963 299 E CA 2.429 58.928 56.400 0.164 0.000 0.949 299 E CB -0.361 29.474 29.700 0.226 0.000 0.911 299 E HN 0.649 9.151 8.360 0.236 0.000 0.500 300 G N 4.065 112.920 108.800 0.090 0.000 2.259 300 G HA2 -0.414 nan 3.960 nan 0.000 0.217 300 G HA3 -0.414 nan 3.960 nan 0.000 0.217 300 G C -0.484 174.448 174.900 0.054 0.000 1.001 300 G CA -0.313 44.826 45.100 0.066 0.000 0.627 300 G HN 0.422 8.757 8.290 0.075 0.000 0.501 301 E N 2.965 123.206 120.200 0.069 0.000 2.313 301 E HA 0.036 nan 4.350 nan 0.000 0.276 301 E C 0.072 176.714 176.600 0.070 0.000 1.031 301 E CA -0.346 56.095 56.400 0.069 0.000 0.857 301 E CB 0.409 30.159 29.700 0.082 0.000 1.040 301 E HN -0.032 8.175 8.360 0.083 0.203 0.408 302 G N 3.682 112.524 108.800 0.070 0.000 2.198 302 G HA2 -0.388 nan 3.960 nan 0.000 0.257 302 G HA3 -0.388 nan 3.960 nan 0.000 0.257 302 G C -0.965 173.983 174.900 0.081 0.000 1.042 302 G CA -0.069 45.081 45.100 0.083 0.000 0.791 302 G HN 0.500 8.829 8.290 0.065 0.000 0.502 303 E N 0.025 120.257 120.200 0.055 0.000 2.313 303 E HA 0.102 nan 4.350 nan 0.000 0.276 303 E C -1.283 175.354 176.600 0.061 0.000 1.031 303 E CA -0.869 55.550 56.400 0.030 0.000 0.857 303 E CB 1.151 30.842 29.700 -0.015 0.000 1.040 303 E HN -0.181 8.205 8.360 0.045 0.000 0.408 304 Y N 8.031 128.297 120.300 -0.057 0.000 2.342 304 Y HA 0.194 nan 4.550 nan 0.000 0.338 304 Y C -0.754 175.069 175.900 -0.128 0.000 0.965 304 Y CA -0.899 57.156 58.100 -0.076 0.000 1.159 304 Y CB 1.319 39.733 38.460 -0.077 0.000 1.157 304 Y HN 0.348 8.581 8.280 0.105 0.110 0.486 305 E N 6.912 126.725 120.200 -0.645 0.000 2.501 305 E HA 0.100 nan 4.350 nan 0.000 0.201 305 E C 0.200 176.406 176.600 -0.657 0.000 1.016 305 E CA -0.501 55.591 56.400 -0.512 0.000 0.920 305 E CB 0.092 29.626 29.700 -0.277 0.000 1.023 305 E HN 0.542 8.597 8.360 -0.509 0.000 0.474 306 G N -0.276 107.808 108.800 -1.193 0.000 3.088 306 G HA2 0.031 nan 3.960 nan 0.000 0.212 306 G HA3 0.031 nan 3.960 nan 0.000 0.212 306 G C -1.331 173.375 174.900 -0.322 0.000 1.173 306 G CA -0.712 43.999 45.100 -0.647 0.000 0.779 306 G HN -0.114 6.771 8.290 -2.265 0.046 0.540 307 G N -1.984 106.581 108.800 -0.391 0.000 2.623 307 G HA2 0.207 nan 3.960 nan 0.000 0.290 307 G HA3 0.207 nan 3.960 nan 0.000 0.290 307 G C -2.383 172.336 174.900 -0.301 0.000 1.437 307 G CA -0.385 44.616 45.100 -0.164 0.000 0.798 307 G HN -0.884 6.946 8.290 -0.644 0.074 0.488 308 S N -0.944 114.763 115.700 0.011 0.000 2.588 308 S HA 0.197 nan 4.470 nan 0.000 0.275 308 S C -0.117 174.775 174.600 0.487 0.000 1.130 308 S CA -1.729 56.555 58.200 0.140 0.000 0.855 308 S CB 1.591 64.855 63.200 0.106 0.000 1.116 308 S HN -0.268 8.199 8.310 0.262 0.000 0.472 309 N N 3.705 122.620 118.700 0.357 0.000 2.461 309 N HA 0.063 nan 4.740 nan 0.000 0.188 309 N C 0.956 176.502 175.510 0.060 0.000 1.134 309 N CA 1.130 54.320 53.050 0.234 0.000 0.878 309 N CB -0.484 38.097 38.487 0.158 0.000 0.972 309 N HN 0.679 9.207 8.380 0.246 0.000 0.456 310 D N 0.477 120.975 120.400 0.163 0.000 2.310 310 D HA -0.133 nan 4.640 nan 0.000 0.212 310 D C 1.691 178.104 176.300 0.189 0.000 0.965 310 D CA 2.568 56.630 54.000 0.103 0.000 0.879 310 D CB -0.548 40.270 40.800 0.030 0.000 0.921 310 D HN -0.275 8.152 8.370 0.219 0.074 0.510 311 F N -1.537 118.542 119.950 0.214 0.000 2.269 311 F HA -0.201 nan 4.527 nan 0.000 0.301 311 F C 1.648 177.587 175.800 0.231 0.000 1.082 311 F CA 1.968 60.086 58.000 0.197 0.000 1.360 311 F CB -1.116 37.989 39.000 0.176 0.000 1.041 311 F HN -0.686 7.926 8.300 0.552 0.019 0.512 312 V N 0.871 120.507 119.914 -0.463 0.000 2.407 312 V HA -0.452 nan 4.120 nan 0.000 0.248 312 V C 1.401 177.535 176.094 0.067 0.000 1.055 312 V CA 4.096 66.244 62.300 -0.254 0.000 1.049 312 V CB -1.685 29.928 31.823 -0.350 0.000 0.662 312 V HN -0.168 7.540 8.190 -0.751 0.031 0.455 313 Y N -2.533 117.766 120.300 -0.002 0.000 2.352 313 Y HA -0.385 nan 4.550 nan 0.000 0.292 313 Y C 2.104 178.038 175.900 0.057 0.000 1.136 313 Y CA 3.309 61.436 58.100 0.045 0.000 1.227 313 Y CB -1.164 37.312 38.460 0.027 0.000 0.991 313 Y HN -0.360 8.200 8.280 0.500 0.020 0.545 314 S N -0.042 115.798 115.700 0.233 0.000 2.453 314 S HA -0.228 nan 4.470 nan 0.000 0.231 314 S C 1.348 176.031 174.600 0.139 0.000 1.005 314 S CA 3.512 61.813 58.200 0.170 0.000 0.949 314 S CB -0.195 63.111 63.200 0.177 0.000 0.774 314 S HN -0.361 7.981 8.310 0.255 0.120 0.510 315 I N 0.014 120.679 120.570 0.159 0.000 2.962 315 I HA -0.067 nan 4.170 nan 0.000 0.246 315 I C -0.511 175.696 176.117 0.151 0.000 1.091 315 I CA 1.237 62.627 61.300 0.150 0.000 1.469 315 I CB 0.909 39.024 38.000 0.193 0.000 1.324 315 I HN -0.613 7.520 8.210 0.176 0.183 0.461 316 W N 0.750 122.021 121.300 -0.049 0.000 2.287 316 W HA -0.100 nan 4.660 nan 0.000 0.313 316 W C -0.718 175.737 176.519 -0.106 0.000 1.267 316 W CA -0.113 57.178 57.345 -0.089 0.000 1.201 316 W CB 1.988 31.371 29.460 -0.128 0.000 1.196 316 W HN -0.260 8.074 8.180 0.257 0.000 0.536 317 K N 5.641 125.597 120.400 -0.739 0.000 2.478 317 K HA 0.230 nan 4.320 nan 0.000 0.205 317 K C -0.490 175.604 176.600 -0.845 0.000 1.033 317 K CA -1.278 54.641 56.287 -0.614 0.000 1.091 317 K CB 0.448 32.740 32.500 -0.346 0.000 0.844 317 K HN 0.359 8.269 8.250 -1.011 -0.266 0.507 318 G N 0.669 108.498 108.800 -1.618 0.000 2.702 318 G HA2 0.496 nan 3.960 nan 0.000 0.254 318 G HA3 0.496 nan 3.960 nan 0.000 0.254 318 G C -2.873 171.847 174.900 -0.301 0.000 1.380 318 G CA -2.462 42.087 45.100 -0.918 0.000 1.042 318 G HN -0.305 6.239 8.290 -2.806 0.063 0.557 319 P HA 0.080 nan 4.420 nan 0.000 0.268 319 P C -1.722 175.718 177.300 0.233 0.000 1.205 319 P CA 0.134 63.287 63.100 0.088 0.000 0.771 319 P CB 0.029 31.771 31.700 0.071 0.000 0.858 320 V N 2.053 121.999 119.914 0.054 0.000 2.656 320 V HA 0.798 nan 4.120 nan 0.000 0.307 320 V C -1.912 174.159 176.094 -0.038 0.000 1.051 320 V CA -2.485 59.830 62.300 0.025 0.000 0.893 320 V CB 3.809 35.545 31.823 -0.144 0.000 0.999 320 V HN 0.149 8.330 8.190 -0.016 0.000 0.426 321 I N 7.554 128.077 120.570 -0.078 0.000 2.353 321 I HA 0.577 nan 4.170 nan 0.000 0.293 321 I C -1.339 174.782 176.117 0.007 0.000 0.992 321 I CA -0.621 60.555 61.300 -0.207 0.000 1.268 321 I CB 1.473 39.094 38.000 -0.630 0.000 1.387 321 I HN 0.933 9.140 8.210 -0.005 0.000 0.478 322 R N 5.643 126.164 120.500 0.036 0.000 2.494 322 R HA 0.879 nan 4.340 nan 0.000 0.305 322 R C -1.998 174.477 176.300 0.292 0.000 0.959 322 R CA -1.607 54.614 56.100 0.201 0.000 0.864 322 R CB 2.956 33.381 30.300 0.208 0.000 1.159 322 R HN 0.634 8.866 8.270 -0.063 0.000 0.446 323 A N 2.420 125.441 122.820 0.336 0.000 2.435 323 A HA 0.913 nan 4.320 nan 0.000 0.304 323 A C -2.288 175.340 177.584 0.075 0.000 1.064 323 A CA -1.783 50.423 52.037 0.282 0.000 0.727 323 A CB 3.572 22.713 19.000 0.236 0.000 1.284 323 A HN 0.792 9.109 8.150 0.278 0.000 0.415 324 G N 1.652 110.390 108.800 -0.104 0.000 2.362 324 G HA2 -0.187 nan 3.960 nan 0.000 0.189 324 G HA3 -0.187 nan 3.960 nan 0.000 0.189 324 G C -1.955 172.614 174.900 -0.552 0.000 1.374 324 G CA -0.207 44.721 45.100 -0.286 0.000 1.140 324 G HN 0.191 8.496 8.290 0.024 0.000 0.611 325 N N 2.404 120.987 118.700 -0.195 0.000 2.705 325 N HA -0.425 nan 4.740 nan 0.000 0.255 325 N C -0.350 175.137 175.510 -0.038 0.000 1.008 325 N CA 1.058 54.081 53.050 -0.045 0.000 0.742 325 N CB -0.487 37.976 38.487 -0.040 0.000 0.906 325 N HN 0.335 8.685 8.380 -0.051 0.000 0.541 326 F N -2.315 117.721 119.950 0.145 0.000 2.717 326 F HA -0.058 nan 4.527 nan 0.000 0.295 326 F C 1.316 177.282 175.800 0.276 0.000 1.117 326 F CA 1.425 59.504 58.000 0.131 0.000 1.361 326 F CB -0.090 38.834 39.000 -0.126 0.000 1.112 326 F HN 0.273 8.639 8.300 0.111 0.000 0.594 327 A N 1.418 124.521 122.820 0.470 0.000 1.930 327 A HA -0.104 nan 4.320 nan 0.000 0.217 327 A C 0.810 178.237 177.584 -0.261 0.000 1.175 327 A CA 2.348 54.507 52.037 0.203 0.000 0.627 327 A CB -0.708 18.310 19.000 0.029 0.000 0.815 327 A HN -0.022 8.379 8.150 0.418 0.000 0.443 328 L N -5.444 115.569 121.223 -0.350 0.000 2.627 328 L HA -0.019 nan 4.340 nan 0.000 0.233 328 L C -0.226 176.289 176.870 -0.592 0.000 1.144 328 L CA -0.220 54.192 54.840 -0.713 0.000 0.892 328 L CB -0.708 40.981 42.059 -0.616 0.000 1.039 328 L HN -0.256 7.898 8.230 -0.126 0.000 0.442 329 H N -1.558 117.596 119.070 0.141 0.000 2.429 329 H HA 0.441 nan 4.556 nan 0.000 0.231 329 H C -1.935 173.534 175.328 0.233 0.000 1.416 329 H CA -2.269 53.901 56.048 0.203 0.000 1.443 329 H CB 0.434 30.308 29.762 0.187 0.000 1.591 329 H HN -0.583 7.599 8.280 0.161 0.195 0.507 330 P HA -0.171 nan 4.420 nan 0.000 0.223 330 P C 0.858 178.252 177.300 0.156 0.000 1.151 330 P CA 2.098 65.317 63.100 0.199 0.000 0.787 330 P CB 0.346 32.136 31.700 0.150 0.000 0.788 331 E N -1.755 118.538 120.200 0.156 0.000 2.106 331 E HA -0.225 nan 4.350 nan 0.000 0.192 331 E C 1.722 178.400 176.600 0.129 0.000 0.984 331 E CA 2.718 59.188 56.400 0.118 0.000 0.806 331 E CB -2.060 27.706 29.700 0.110 0.000 0.750 331 E HN 0.552 9.006 8.360 0.164 0.005 0.458 332 V N 1.034 121.066 119.914 0.196 0.000 2.307 332 V HA -0.257 nan 4.120 nan 0.000 0.245 332 V C 2.109 178.272 176.094 0.114 0.000 1.045 332 V CA 3.681 66.092 62.300 0.185 0.000 1.024 332 V CB -0.556 31.439 31.823 0.287 0.000 0.651 332 V HN -0.756 7.506 8.190 0.270 0.091 0.449 333 V N 0.285 120.256 119.914 0.095 0.000 2.332 333 V HA -0.521 nan 4.120 nan 0.000 0.248 333 V C 1.596 177.670 176.094 -0.033 0.000 1.055 333 V CA 4.315 66.574 62.300 -0.067 0.000 1.038 333 V CB -0.998 30.831 31.823 0.011 0.000 0.651 333 V HN -0.384 7.927 8.190 0.202 0.000 0.450 334 R N -1.810 118.707 120.500 0.028 0.000 2.117 334 R HA -0.431 nan 4.340 nan 0.000 0.243 334 R C 1.928 178.229 176.300 0.002 0.000 1.143 334 R CA 3.728 59.841 56.100 0.023 0.000 0.968 334 R CB -0.256 30.067 30.300 0.038 0.000 0.863 334 R HN 0.138 8.445 8.270 0.063 0.000 0.444 335 E N -2.659 117.543 120.200 0.002 0.000 2.112 335 E HA -0.135 nan 4.350 nan 0.000 0.190 335 E C 2.958 179.535 176.600 -0.038 0.000 0.979 335 E CA 2.232 58.627 56.400 -0.010 0.000 0.814 335 E CB -0.541 29.160 29.700 0.003 0.000 0.762 335 E HN -0.531 7.722 8.360 0.018 0.118 0.460 336 E N -0.772 119.390 120.200 -0.063 0.000 2.152 336 E HA -0.089 nan 4.350 nan 0.000 0.192 336 E C 2.801 179.342 176.600 -0.098 0.000 0.983 336 E CA 2.204 58.542 56.400 -0.104 0.000 0.818 336 E CB 0.097 29.685 29.700 -0.187 0.000 0.758 336 E HN -0.172 8.062 8.360 -0.060 0.090 0.467 337 V N -7.600 112.260 119.914 -0.089 0.000 3.630 337 V HA 0.090 nan 4.120 nan 0.000 0.273 337 V C 0.342 176.417 176.094 -0.032 0.000 1.248 337 V CA -0.206 62.056 62.300 -0.063 0.000 1.170 337 V CB -1.666 30.117 31.823 -0.065 0.000 0.899 337 V HN -0.032 8.105 8.190 -0.089 0.000 0.457 338 K N -1.504 118.879 120.400 -0.028 0.000 2.209 338 K HA -0.252 nan 4.320 nan 0.000 0.204 338 K C 0.110 176.701 176.600 -0.015 0.000 1.048 338 K CA 1.988 58.265 56.287 -0.017 0.000 0.940 338 K CB -0.168 32.321 32.500 -0.019 0.000 0.729 338 K HN -0.600 7.583 8.250 -0.036 0.045 0.451 339 D N -1.008 119.380 120.400 -0.020 0.000 2.417 339 D HA -0.130 nan 4.640 nan 0.000 0.250 339 D C 0.427 176.738 176.300 0.020 0.000 1.166 339 D CA 0.551 54.556 54.000 0.008 0.000 0.881 339 D CB 1.204 42.020 40.800 0.027 0.000 1.164 339 D HN -0.817 7.507 8.370 -0.035 0.025 0.467 340 K N 4.344 124.756 120.400 0.021 0.000 2.487 340 K HA -0.117 nan 4.320 nan 0.000 0.192 340 K C 0.502 177.103 176.600 0.001 0.000 1.027 340 K CA 1.360 57.650 56.287 0.005 0.000 1.054 340 K CB -0.418 32.082 32.500 -0.002 0.000 0.824 340 K HN 0.412 8.676 8.250 0.024 0.000 0.510 341 R N -2.378 118.137 120.500 0.025 0.000 2.662 341 R HA 0.268 nan 4.340 nan 0.000 0.396 341 R C -1.392 174.917 176.300 0.015 0.000 1.096 341 R CA -0.954 55.145 56.100 -0.001 0.000 1.081 341 R CB -0.046 30.238 30.300 -0.027 0.000 1.382 341 R HN -0.222 8.353 8.270 0.067 -0.264 0.580 342 T N 2.959 117.530 114.554 0.028 0.000 2.797 342 T HA 0.681 nan 4.350 nan 0.000 0.279 342 T C -1.543 173.115 174.700 -0.070 0.000 0.991 342 T CA 0.502 62.618 62.100 0.028 0.000 0.979 342 T CB 1.668 70.588 68.868 0.086 0.000 0.943 342 T HN -0.698 7.549 8.240 0.011 0.000 0.444 343 L N 5.199 126.349 121.223 -0.122 0.000 2.333 343 L HA 0.837 nan 4.340 nan 0.000 0.269 343 L C -1.531 175.214 176.870 -0.209 0.000 1.010 343 L CA -1.116 53.615 54.840 -0.181 0.000 0.818 343 L CB 3.313 45.222 42.059 -0.250 0.000 1.306 343 L HN 0.606 8.772 8.230 -0.107 0.000 0.430 344 I N 1.227 121.660 120.570 -0.228 0.000 2.389 344 I HA 0.471 nan 4.170 nan 0.000 0.288 344 I C -0.599 175.356 176.117 -0.270 0.000 0.999 344 I CA -2.525 58.572 61.300 -0.338 0.000 1.129 344 I CB 1.101 38.791 38.000 -0.515 0.000 1.288 344 I HN 0.655 8.761 8.210 -0.173 0.000 0.444 345 G N 6.097 114.792 108.800 -0.175 0.000 2.395 345 G HA2 0.399 nan 3.960 nan 0.000 0.283 345 G HA3 0.399 nan 3.960 nan 0.000 0.283 345 G C -2.333 172.525 174.900 -0.069 0.000 1.178 345 G CA -0.991 44.083 45.100 -0.043 0.000 0.837 345 G HN 0.632 8.757 8.290 -0.096 0.108 0.518 346 Y N 3.689 124.153 120.300 0.273 0.000 2.376 346 Y HA 0.129 nan 4.550 nan 0.000 0.326 346 Y C -0.579 175.499 175.900 0.297 0.000 0.970 346 Y CA -1.178 57.105 58.100 0.305 0.000 1.248 346 Y CB 1.204 39.832 38.460 0.280 0.000 1.117 346 Y HN -0.327 8.208 8.280 0.425 0.000 0.476 347 G N 2.845 111.813 108.800 0.279 0.000 2.670 347 G HA2 -0.064 nan 3.960 nan 0.000 0.219 347 G HA3 -0.064 nan 3.960 nan 0.000 0.219 347 G C 1.013 175.923 174.900 0.017 0.000 1.342 347 G CA 0.940 46.113 45.100 0.122 0.000 0.902 347 G HN 0.276 8.710 8.290 0.241 0.000 0.553 348 R N 0.671 121.091 120.500 -0.134 0.000 2.117 348 R HA -0.276 nan 4.340 nan 0.000 0.243 348 R C 2.438 178.487 176.300 -0.418 0.000 1.143 348 R CA 2.788 58.627 56.100 -0.434 0.000 0.968 348 R CB -0.148 29.798 30.300 -0.591 0.000 0.863 348 R HN 0.330 8.551 8.270 -0.081 0.000 0.444 349 F N -3.480 116.513 119.950 0.072 0.000 2.780 349 F HA -0.126 nan 4.527 nan 0.000 0.299 349 F C 1.268 177.036 175.800 -0.055 0.000 1.146 349 F CA 2.076 60.095 58.000 0.031 0.000 1.428 349 F CB -0.357 38.639 39.000 -0.007 0.000 1.115 349 F HN -0.269 8.209 8.300 0.296 0.000 0.583 350 F N 0.839 120.810 119.950 0.035 0.000 2.512 350 F HA -0.231 nan 4.527 nan 0.000 0.296 350 F C 1.179 176.889 175.800 -0.151 0.000 1.110 350 F CA 3.057 61.036 58.000 -0.034 0.000 1.446 350 F CB 0.027 39.030 39.000 0.005 0.000 1.092 350 F HN -0.199 8.130 8.300 0.282 0.140 0.554 351 I N -0.255 120.294 120.570 -0.034 0.000 2.113 351 I HA -0.638 nan 4.170 nan 0.000 0.238 351 I C 1.323 177.166 176.117 -0.457 0.000 1.070 351 I CA 4.680 65.875 61.300 -0.176 0.000 1.332 351 I CB -0.145 37.651 38.000 -0.339 0.000 1.044 351 I HN -0.615 7.440 8.210 -0.063 0.117 0.402 352 S N -2.761 112.559 115.700 -0.633 0.000 2.562 352 S HA -0.171 nan 4.470 nan 0.000 0.221 352 S C 0.260 174.600 174.600 -0.433 0.000 0.975 352 S CA 1.523 59.012 58.200 -1.186 0.000 0.918 352 S CB 0.415 63.269 63.200 -0.576 0.000 0.772 352 S HN -0.434 7.637 8.310 -0.398 0.000 0.531 353 N N 1.255 119.861 118.700 -0.157 0.000 2.609 353 N HA 0.406 nan 4.740 nan 0.000 0.268 353 N C -1.788 173.709 175.510 -0.022 0.000 1.106 353 N CA -2.117 50.912 53.050 -0.034 0.000 0.823 353 N CB 1.491 39.953 38.487 -0.042 0.000 1.263 353 N HN -0.775 7.391 8.380 -0.137 0.131 0.533 354 P HA -0.204 nan 4.420 nan 0.000 0.218 354 P C -1.191 176.166 177.300 0.095 0.000 1.148 354 P CA 2.040 65.188 63.100 0.080 0.000 0.822 354 P CB 0.171 31.899 31.700 0.047 0.000 0.784 355 D N -4.231 116.185 120.400 0.025 0.000 2.894 355 D HA 0.020 nan 4.640 nan 0.000 0.248 355 D C 0.704 176.933 176.300 -0.118 0.000 1.291 355 D CA -2.081 51.918 54.000 -0.003 0.000 0.840 355 D CB -1.068 39.743 40.800 0.018 0.000 1.044 355 D HN -0.092 8.273 8.370 0.026 0.021 0.484 356 L N 1.233 122.273 121.223 -0.304 0.000 2.083 356 L HA -0.318 nan 4.340 nan 0.000 0.209 356 L C 0.842 177.479 176.870 -0.387 0.000 1.083 356 L CA 3.381 57.907 54.840 -0.524 0.000 0.752 356 L CB -0.085 41.238 42.059 -1.227 0.000 0.899 356 L HN -0.591 7.386 8.230 -0.311 0.067 0.433 357 V N -1.692 118.068 119.914 -0.256 0.000 2.343 357 V HA -0.446 nan 4.120 nan 0.000 0.247 357 V C 1.924 177.978 176.094 -0.067 0.000 1.051 357 V CA 4.460 66.674 62.300 -0.143 0.000 1.036 357 V CB -1.005 30.710 31.823 -0.180 0.000 0.654 357 V HN 0.100 8.163 8.190 -0.179 0.019 0.451 358 D N -0.884 119.457 120.400 -0.099 0.000 2.144 358 D HA -0.253 nan 4.640 nan 0.000 0.199 358 D C 2.650 178.837 176.300 -0.187 0.000 0.984 358 D CA 3.870 57.794 54.000 -0.127 0.000 0.834 358 D CB -0.818 39.922 40.800 -0.099 0.000 0.955 358 D HN -0.310 8.007 8.370 -0.088 0.000 0.465 359 R N -0.376 120.002 120.500 -0.202 0.000 2.096 359 R HA -0.258 nan 4.340 nan 0.000 0.235 359 R C 2.728 178.895 176.300 -0.222 0.000 1.127 359 R CA 3.015 58.961 56.100 -0.257 0.000 0.968 359 R CB -0.127 30.025 30.300 -0.247 0.000 0.861 359 R HN -0.706 7.362 8.270 -0.184 0.092 0.440 360 L N -0.220 120.901 121.223 -0.170 0.000 2.056 360 L HA -0.276 nan 4.340 nan 0.000 0.207 360 L C 1.647 178.477 176.870 -0.067 0.000 1.078 360 L CA 2.883 57.680 54.840 -0.071 0.000 0.749 360 L CB -0.765 41.279 42.059 -0.024 0.000 0.901 360 L HN 0.335 8.457 8.230 -0.181 0.000 0.433 361 E N -0.936 119.125 120.200 -0.231 0.000 2.110 361 E HA -0.381 nan 4.350 nan 0.000 0.193 361 E C 2.502 178.833 176.600 -0.448 0.000 0.988 361 E CA 3.510 59.450 56.400 -0.768 0.000 0.804 361 E CB 0.009 29.158 29.700 -0.917 0.000 0.745 361 E HN -0.124 8.168 8.360 -0.113 0.000 0.458 362 K N -4.299 115.912 120.400 -0.315 0.000 2.358 362 K HA 0.024 nan 4.320 nan 0.000 0.200 362 K C -0.092 176.364 176.600 -0.240 0.000 1.030 362 K CA -0.341 55.787 56.287 -0.265 0.000 1.097 362 K CB 0.914 33.261 32.500 -0.254 0.000 0.862 362 K HN -0.438 7.624 8.250 -0.291 0.014 0.534 363 G N -0.228 108.437 108.800 -0.226 0.000 2.256 363 G HA2 -0.386 nan 3.960 nan 0.000 0.272 363 G HA3 -0.386 nan 3.960 nan 0.000 0.272 363 G C -0.665 174.069 174.900 -0.277 0.000 1.076 363 G CA 0.627 45.596 45.100 -0.218 0.000 0.882 363 G HN -0.376 7.681 8.290 -0.215 0.104 0.497 364 L N -0.180 120.835 121.223 -0.347 0.000 2.399 364 L HA 0.372 nan 4.340 nan 0.000 0.265 364 L C -1.504 175.116 176.870 -0.418 0.000 1.089 364 L CA -2.829 51.703 54.840 -0.513 0.000 0.802 364 L CB 0.256 41.807 42.059 -0.846 0.000 1.180 364 L HN -0.285 7.652 8.230 -0.311 0.107 0.454 365 P HA 0.026 nan 4.420 nan 0.000 0.272 365 P C -1.803 175.305 177.300 -0.321 0.000 1.240 365 P CA -0.731 62.148 63.100 -0.369 0.000 0.791 365 P CB 0.602 31.971 31.700 -0.553 0.000 0.978 366 L N 0.318 121.505 121.223 -0.060 0.000 2.305 366 L HA 0.196 nan 4.340 nan 0.000 0.284 366 L C -0.899 176.182 176.870 0.352 0.000 1.013 366 L CA -1.749 53.136 54.840 0.075 0.000 0.819 366 L CB 1.950 43.932 42.059 -0.128 0.000 1.227 366 L HN 0.298 8.547 8.230 0.032 0.000 0.417 367 N N 3.872 122.888 118.700 0.527 0.000 2.412 367 N HA -0.156 nan 4.740 nan 0.000 0.258 367 N C -0.273 175.519 175.510 0.470 0.000 1.236 367 N CA 0.373 53.811 53.050 0.647 0.000 0.882 367 N CB 0.051 38.931 38.487 0.655 0.000 1.066 367 N HN 0.431 9.087 8.380 0.461 0.000 0.465 368 K N 5.261 125.861 120.400 0.334 0.000 2.414 368 K HA -0.163 nan 4.320 nan 0.000 0.272 368 K C -1.131 175.576 176.600 0.180 0.000 0.993 368 K CA 0.989 57.371 56.287 0.159 0.000 0.964 368 K CB 0.748 33.247 32.500 -0.002 0.000 0.925 368 K HN 0.068 8.498 8.250 0.299 0.000 0.487 369 Y N -1.462 118.853 120.300 0.026 0.000 2.354 369 Y HA 0.440 nan 4.550 nan 0.000 0.322 369 Y C -1.647 174.293 175.900 0.066 0.000 1.253 369 Y CA -3.240 54.889 58.100 0.048 0.000 1.272 369 Y CB 1.786 40.202 38.460 -0.073 0.000 1.255 369 Y HN -0.524 7.493 8.280 -0.438 0.000 0.500 370 D N 0.703 121.340 120.400 0.395 0.000 2.453 370 D HA 0.291 nan 4.640 nan 0.000 0.238 370 D C 0.590 176.786 176.300 -0.173 0.000 1.088 370 D CA -2.469 51.583 54.000 0.085 0.000 0.854 370 D CB 1.405 42.225 40.800 0.033 0.000 1.076 370 D HN 0.158 8.908 8.370 0.633 0.000 0.533 371 R N 4.973 125.195 120.500 -0.464 0.000 2.127 371 R HA -0.302 nan 4.340 nan 0.000 0.238 371 R C 1.861 177.778 176.300 -0.639 0.000 1.134 371 R CA 3.390 58.799 56.100 -1.151 0.000 0.975 371 R CB -0.007 29.894 30.300 -0.664 0.000 0.865 371 R HN 0.511 8.658 8.270 -0.204 0.000 0.447 372 D N -1.896 118.336 120.400 -0.280 0.000 2.264 372 D HA -0.083 nan 4.640 nan 0.000 0.208 372 D C 0.897 177.152 176.300 -0.075 0.000 0.966 372 D CA 2.373 56.296 54.000 -0.127 0.000 0.864 372 D CB -0.076 40.687 40.800 -0.062 0.000 0.933 372 D HN -0.371 8.015 8.370 -0.224 -0.151 0.499 373 T N -4.655 109.854 114.554 -0.075 0.000 3.176 373 T HA 0.324 nan 4.350 nan 0.000 0.263 373 T C 1.210 175.945 174.700 0.058 0.000 1.021 373 T CA -1.116 60.978 62.100 -0.010 0.000 0.905 373 T CB -0.560 68.264 68.868 -0.074 0.000 1.057 373 T HN -0.329 7.808 8.240 -0.100 0.044 0.558 374 F N 2.954 122.730 119.950 -0.291 0.000 2.134 374 F HA -0.261 nan 4.527 nan 0.000 0.299 374 F C 1.091 176.503 175.800 -0.647 0.000 1.097 374 F CA 1.350 58.991 58.000 -0.598 0.000 1.264 374 F CB -0.174 38.186 39.000 -1.067 0.000 1.001 374 F HN -0.418 7.673 8.300 -0.089 0.156 0.479 375 Y N -6.288 114.099 120.300 0.145 0.000 2.660 375 Y HA 0.137 nan 4.550 nan 0.000 0.254 375 Y C -0.528 175.394 175.900 0.036 0.000 1.176 375 Y CA -1.906 56.237 58.100 0.073 0.000 1.195 375 Y CB -0.493 38.027 38.460 0.099 0.000 1.190 375 Y HN -0.483 7.779 8.280 -0.017 0.008 0.535 376 Q N 1.002 120.863 119.800 0.102 0.000 2.417 376 Q HA -0.028 nan 4.340 nan 0.000 0.241 376 Q C -0.469 175.548 176.000 0.030 0.000 1.008 376 Q CA -0.294 55.547 55.803 0.064 0.000 0.901 376 Q CB 1.076 29.832 28.738 0.030 0.000 1.259 376 Q HN -0.517 7.782 8.270 0.048 0.000 0.489 377 M N 4.271 123.918 119.600 0.078 0.000 2.852 377 M HA 0.120 nan 4.480 nan 0.000 0.321 377 M C -1.752 174.641 176.300 0.154 0.000 1.337 377 M CA -1.072 54.324 55.300 0.159 0.000 1.406 377 M CB -0.810 31.893 32.600 0.171 0.000 1.152 377 M HN 0.021 8.363 8.290 0.085 0.000 0.508 378 S N 4.742 120.372 115.700 -0.116 0.000 2.565 378 S HA 0.295 nan 4.470 nan 0.000 0.269 378 S C -1.084 172.886 174.600 -1.049 0.000 1.153 378 S CA -0.919 57.019 58.200 -0.435 0.000 0.835 378 S CB 2.174 65.281 63.200 -0.156 0.000 1.122 378 S HN -0.302 7.871 8.310 -0.180 0.029 0.462 379 A N 0.315 122.361 122.820 -1.289 0.000 1.970 379 A HA -0.019 nan 4.320 nan 0.000 0.216 379 A C -0.338 177.047 177.584 -0.333 0.000 1.170 379 A CA 1.423 52.851 52.037 -1.015 0.000 0.645 379 A CB -0.111 18.354 19.000 -0.892 0.000 0.816 379 A HN 0.461 7.957 8.150 -1.089 0.000 0.447 380 H N -1.511 117.365 119.070 -0.323 0.000 2.964 380 H HA -0.299 nan 4.556 nan 0.000 0.328 380 H C 0.687 175.919 175.328 -0.159 0.000 1.030 380 H CA 1.474 57.402 56.048 -0.201 0.000 1.445 380 H CB 0.226 29.894 29.762 -0.157 0.000 1.449 380 H HN -0.346 7.818 8.280 -0.193 0.000 0.581 381 G N 5.759 114.152 108.800 -0.678 0.000 2.162 381 G HA2 -0.457 nan 3.960 nan 0.000 0.260 381 G HA3 -0.457 nan 3.960 nan 0.000 0.260 381 G C -1.120 173.809 174.900 0.047 0.000 0.976 381 G CA 1.421 46.237 45.100 -0.474 0.000 0.655 381 G HN 0.621 8.701 8.290 -0.817 -0.281 0.533 382 Y N 0.973 121.201 120.300 -0.121 0.000 2.886 382 Y HA 0.339 nan 4.550 nan 0.000 0.244 382 Y C -1.112 174.883 175.900 0.157 0.000 1.017 382 Y CA 1.124 59.229 58.100 0.009 0.000 1.389 382 Y CB 2.910 41.256 38.460 -0.191 0.000 1.477 382 Y HN -0.290 7.823 8.280 -0.020 0.155 0.466 383 I N -5.042 115.545 120.570 0.028 0.000 3.976 383 I HA 0.188 nan 4.170 nan 0.000 0.337 383 I C 0.041 176.174 176.117 0.026 0.000 1.359 383 I CA 0.401 61.697 61.300 -0.006 0.000 1.098 383 I CB 0.766 38.749 38.000 -0.028 0.000 1.027 383 I HN -0.142 8.078 8.210 0.016 0.000 0.394 384 D N -0.898 119.504 120.400 0.003 0.000 2.440 384 D HA 0.038 nan 4.640 nan 0.000 0.216 384 D C -0.755 175.545 176.300 -0.001 0.000 1.150 384 D CA -0.797 53.196 54.000 -0.012 0.000 0.832 384 D CB -0.749 40.035 40.800 -0.027 0.000 0.992 384 D HN -0.082 8.220 8.370 -0.020 0.056 0.502 385 Y N 1.761 122.087 120.300 0.043 0.000 2.526 385 Y HA -0.094 nan 4.550 nan 0.000 0.330 385 Y C -1.312 174.592 175.900 0.007 0.000 1.156 385 Y CA -1.726 56.422 58.100 0.080 0.000 1.419 385 Y CB -0.037 38.489 38.460 0.110 0.000 1.250 385 Y HN -0.493 7.961 8.280 0.290 0.000 0.540 386 P HA 0.084 nan 4.420 nan 0.000 0.277 386 P C -1.482 175.814 177.300 -0.007 0.000 1.240 386 P CA -0.628 62.417 63.100 -0.091 0.000 0.798 386 P CB 1.453 32.911 31.700 -0.403 0.000 0.979 387 T N -4.442 110.106 114.554 -0.011 0.000 2.766 387 T HA 0.050 nan 4.350 nan 0.000 0.295 387 T C 1.330 176.070 174.700 0.067 0.000 1.024 387 T CA -0.492 61.635 62.100 0.046 0.000 1.018 387 T CB 1.260 70.148 68.868 0.034 0.000 1.002 387 T HN -0.272 8.233 8.240 -0.036 -0.287 0.532 388 Y N 2.939 123.245 120.300 0.011 0.000 2.114 388 Y HA -0.499 nan 4.550 nan 0.000 0.282 388 Y C 1.369 177.283 175.900 0.024 0.000 1.165 388 Y CA 4.296 62.426 58.100 0.050 0.000 1.148 388 Y CB 0.040 38.502 38.460 0.004 0.000 0.972 388 Y HN 0.204 9.099 8.280 0.252 -0.464 0.504 389 E N -2.807 117.347 120.200 -0.076 0.000 2.049 389 E HA -0.480 nan 4.350 nan 0.000 0.198 389 E C 2.658 179.144 176.600 -0.191 0.000 1.007 389 E CA 3.274 59.588 56.400 -0.144 0.000 0.809 389 E CB -0.983 28.692 29.700 -0.043 0.000 0.749 389 E HN 0.241 8.648 8.360 0.078 0.000 0.450 390 E N -0.470 119.629 120.200 -0.168 0.000 2.110 390 E HA -0.274 nan 4.350 nan 0.000 0.193 390 E C 2.575 178.962 176.600 -0.356 0.000 0.988 390 E CA 2.552 58.826 56.400 -0.211 0.000 0.804 390 E CB -0.320 29.267 29.700 -0.187 0.000 0.745 390 E HN -0.734 7.555 8.360 -0.118 0.000 0.458 391 A N -0.192 122.356 122.820 -0.453 0.000 1.933 391 A HA -0.227 nan 4.320 nan 0.000 0.218 391 A C 1.895 179.183 177.584 -0.494 0.000 1.175 391 A CA 3.112 54.690 52.037 -0.766 0.000 0.628 391 A CB -0.760 17.936 19.000 -0.507 0.000 0.814 391 A HN 0.329 8.286 8.150 -0.320 0.000 0.444 392 L N -2.606 118.411 121.223 -0.343 0.000 2.044 392 L HA -0.416 nan 4.340 nan 0.000 0.205 392 L C 2.915 179.680 176.870 -0.175 0.000 1.075 392 L CA 2.912 57.612 54.840 -0.234 0.000 0.747 392 L CB -0.410 41.483 42.059 -0.278 0.000 0.903 392 L HN -0.022 7.893 8.230 -0.389 0.081 0.435 393 K N -0.634 119.658 120.400 -0.181 0.000 2.211 393 K HA -0.308 nan 4.320 nan 0.000 0.204 393 K C 1.618 178.145 176.600 -0.123 0.000 1.047 393 K CA 3.047 59.257 56.287 -0.128 0.000 0.935 393 K CB -0.198 32.230 32.500 -0.119 0.000 0.728 393 K HN -0.082 8.043 8.250 -0.209 0.000 0.452 394 L N -5.485 115.622 121.223 -0.194 0.000 2.558 394 L HA -0.009 nan 4.340 nan 0.000 0.225 394 L C 0.467 177.334 176.870 -0.006 0.000 1.128 394 L CA 0.177 54.933 54.840 -0.139 0.000 0.868 394 L CB 0.254 42.127 42.059 -0.309 0.000 1.006 394 L HN -0.442 7.499 8.230 -0.290 0.115 0.454 395 G N -2.795 105.992 108.800 -0.022 0.000 2.132 395 G HA2 -0.246 nan 3.960 nan 0.000 0.228 395 G HA3 -0.246 nan 3.960 nan 0.000 0.228 395 G C 0.691 175.681 174.900 0.150 0.000 1.000 395 G CA 0.072 45.205 45.100 0.056 0.000 0.693 395 G HN -0.195 7.842 8.290 -0.096 0.195 0.515 396 W N 0.096 121.238 121.300 -0.264 0.000 3.223 396 W HA -0.154 nan 4.660 nan 0.000 0.249 396 W C -1.464 174.853 176.519 -0.337 0.000 1.331 396 W CA -1.489 55.580 57.345 -0.460 0.000 1.522 396 W CB -1.022 27.859 29.460 -0.966 0.000 1.098 396 W HN 0.020 8.200 8.180 -0.000 0.000 0.729 397 D N -2.015 118.437 120.400 0.087 0.000 4.030 397 D HA -0.314 nan 4.640 nan 0.000 0.222 397 D C -0.841 175.580 176.300 0.202 0.000 1.288 397 D CA 0.872 54.941 54.000 0.115 0.000 0.865 397 D CB -0.417 40.439 40.800 0.093 0.000 0.486 397 D HN -0.130 8.196 8.370 0.087 0.097 0.213 398 K N -0.350 120.122 120.400 0.119 0.000 9.987 398 K HA -0.157 nan 4.320 nan 0.000 1.133 398 K C -2.803 173.823 176.600 0.042 0.000 1.408 398 K CA 0.154 56.495 56.287 0.090 0.000 0.795 398 K CB 1.004 33.584 32.500 0.133 0.000 1.501 398 K HN 0.323 8.622 8.250 0.082 0.000 0.438 399 K N 0.000 120.406 120.400 0.011 0.000 2.780 399 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 399 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 399 K CB 0.000 32.502 32.500 0.003 0.000 1.064 399 K HN 0.000 nan 8.250 nan 0.000 0.543