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 3fcu_1_F DATA FIRST_RESID 1 DATA SEQUENCE GPNIcTTRGV SScQQcLAVS PMcAWcSDEA LPLGSPRcDL KENLLKDNcA DATA SEQUENCE PESIEFPVSE ARVLEDRPLS DKXXXXXXQV TQVSPQRIAL RLRPDDSKNF DATA SEQUENCE SIQVRQVEDY PVDIYYLMDL SYSMKDDLWS IQNLGTKLAT QMRKLTSNLR DATA SEQUENCE IGFGAFVDKP VSPYMYISPP EALENPcYDM KTTcLPMFGY KHVLTLTDQV DATA SEQUENCE TRFNEEVKKQ SVSRNRDAPE GGFDAIMQAT VcDEKIGWRN DASHLLVFTT DATA SEQUENCE DAKTHIALDG RLAGIVQPND GQcHVGSDNH YSASTTMDYP SLGLMTEKLS DATA SEQUENCE QKNINLIFAV TENVVNLYQN YSELIPGTTV GVLSMDSSNV LQLIVDAYGK DATA SEQUENCE IRSKVELEVR DLPEELSLSF NATcLNNEVI PGLKScMGLK IGDTVSFSIE DATA SEQUENCE AKVRGcPQEK EKSFTIKPVG FKDSLIVQVT FDcDcAcQAQ AEPNSHRcNN DATA SEQUENCE GNGTFEcGVc R 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 P HA 0.336 nan 4.420 nan 0.000 0.271 2 P C -1.109 176.190 177.300 -0.002 0.000 1.233 2 P CA 0.173 63.270 63.100 -0.005 0.000 0.764 2 P CB 1.167 32.866 31.700 -0.003 0.000 0.825 3 N N 2.530 121.230 118.700 0.000 0.000 2.545 3 N HA 0.179 4.919 4.740 -0.000 0.000 0.289 3 N C 0.767 176.285 175.510 0.013 0.000 1.279 3 N CA -1.077 51.976 53.050 0.006 0.000 0.824 3 N CB 0.987 39.476 38.487 0.004 0.000 1.395 3 N HN 0.265 nan 8.380 nan 0.000 0.526 4 I N 0.099 120.680 120.570 0.018 0.000 2.423 4 I HA -0.260 3.910 4.170 -0.000 0.000 0.254 4 I C 1.373 177.510 176.117 0.032 0.000 1.151 4 I CA 1.150 62.464 61.300 0.024 0.000 1.421 4 I CB -0.006 38.009 38.000 0.026 0.000 1.079 4 I HN 0.546 nan 8.210 nan 0.000 0.431 5 c N 0.351 118.973 118.600 0.037 0.000 2.429 5 c HA -0.148 4.422 4.570 -0.000 0.000 0.277 5 c C 2.878 176.996 174.090 0.048 0.000 1.262 5 c CA 1.605 57.966 56.329 0.052 0.000 1.733 5 c CB -1.555 40.987 42.510 0.053 0.000 2.010 5 c HN 0.677 nan 8.230 nan 0.000 0.483 6 T N -1.155 113.415 114.554 0.027 0.000 3.054 6 T HA -0.073 4.277 4.350 -0.000 0.000 0.259 6 T C 1.500 176.212 174.700 0.020 0.000 1.092 6 T CA 1.701 63.812 62.100 0.018 0.000 1.121 6 T CB -0.678 68.189 68.868 -0.001 0.000 0.912 6 T HN 0.645 nan 8.240 nan 0.000 0.489 7 T N -0.003 114.563 114.554 0.020 0.000 3.043 7 T HA 0.142 4.492 4.350 -0.000 0.000 0.263 7 T C 2.075 176.788 174.700 0.021 0.000 1.094 7 T CA -0.104 62.006 62.100 0.017 0.000 1.127 7 T CB -0.221 68.655 68.868 0.013 0.000 0.905 7 T HN 0.187 nan 8.240 nan 0.000 0.490 8 R N 1.512 122.029 120.500 0.028 0.000 2.148 8 R HA 0.161 4.501 4.340 -0.000 0.000 0.223 8 R C 1.793 178.114 176.300 0.034 0.000 1.088 8 R CA 0.796 56.914 56.100 0.030 0.000 0.985 8 R CB -0.947 29.373 30.300 0.034 0.000 0.880 8 R HN 0.641 nan 8.270 nan 0.000 0.451 9 G N 1.973 110.798 108.800 0.042 0.000 2.326 9 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.286 9 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.286 9 G C 0.286 175.223 174.900 0.062 0.000 1.096 9 G CA 0.329 45.457 45.100 0.047 0.000 1.003 9 G HN 0.282 nan 8.290 nan 0.000 0.503 10 V N -2.129 117.839 119.914 0.089 0.000 3.051 10 V HA 0.771 4.891 4.120 -0.000 0.000 0.306 10 V C 1.159 177.335 176.094 0.136 0.000 1.083 10 V CA 0.874 63.234 62.300 0.099 0.000 1.104 10 V CB 1.473 33.369 31.823 0.121 0.000 1.027 10 V HN 0.405 nan 8.190 nan 0.000 0.483 11 S N 1.305 117.056 115.700 0.086 0.000 2.510 11 S HA 0.161 4.631 4.470 -0.000 0.000 0.230 11 S C 0.942 175.578 174.600 0.060 0.000 1.066 11 S CA 0.469 58.724 58.200 0.091 0.000 0.941 11 S CB 0.051 63.271 63.200 0.033 0.000 0.829 11 S HN 1.153 nan 8.310 nan 0.000 0.530 12 S N -0.160 115.454 115.700 -0.144 0.000 2.739 12 S HA 0.368 4.838 4.470 -0.000 0.000 0.306 12 S C 0.982 174.986 174.600 -0.994 0.000 1.115 12 S CA -0.536 57.394 58.200 -0.450 0.000 0.985 12 S CB 0.880 63.900 63.200 -0.301 0.000 1.133 12 S HN 0.309 nan 8.310 nan 0.000 0.541 13 c N 0.025 117.816 118.600 -1.349 0.000 2.435 13 c HA -0.029 4.541 4.570 -0.000 0.000 0.279 13 c C 2.708 176.462 174.090 -0.559 0.000 1.321 13 c CA 1.483 56.983 56.329 -1.381 0.000 1.752 13 c CB -1.616 40.204 42.510 -1.149 0.000 1.959 13 c HN 1.027 nan 8.230 nan 0.000 0.500 14 Q N -0.354 119.209 119.800 -0.394 0.000 2.083 14 Q HA -0.181 4.159 4.340 -0.000 0.000 0.198 14 Q C 2.307 178.220 176.000 -0.145 0.000 0.969 14 Q CA 1.533 57.209 55.803 -0.212 0.000 0.838 14 Q CB -0.126 28.512 28.738 -0.168 0.000 0.900 14 Q HN 0.732 nan 8.270 nan 0.000 0.436 15 Q N -0.730 118.981 119.800 -0.149 0.000 2.230 15 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 15 Q C 2.339 178.323 176.000 -0.026 0.000 0.963 15 Q CA 1.028 56.788 55.803 -0.073 0.000 0.866 15 Q CB -0.130 28.574 28.738 -0.056 0.000 0.931 15 Q HN 0.463 nan 8.270 nan 0.000 0.452 16 c N 0.529 119.112 118.600 -0.030 0.000 2.429 16 c HA -0.079 4.491 4.570 -0.000 0.000 0.277 16 c C 2.366 176.506 174.090 0.083 0.000 1.262 16 c CA 0.605 56.992 56.329 0.096 0.000 1.733 16 c CB -0.867 41.801 42.510 0.264 0.000 2.010 16 c HN 0.474 nan 8.230 nan 0.000 0.483 17 L N 1.043 122.285 121.223 0.031 0.000 2.156 17 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 17 L C 2.914 179.797 176.870 0.021 0.000 1.095 17 L CA 1.317 56.179 54.840 0.037 0.000 0.770 17 L CB -0.711 41.349 42.059 0.003 0.000 0.914 17 L HN 0.394 nan 8.230 nan 0.000 0.439 18 A N -0.381 122.439 122.820 -0.001 0.000 2.066 18 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 18 A C 2.311 179.900 177.584 0.009 0.000 1.157 18 A CA 0.966 52.999 52.037 -0.006 0.000 0.670 18 A CB -0.455 18.531 19.000 -0.024 0.000 0.804 18 A HN 0.182 nan 8.150 nan 0.000 0.453 19 V N -0.924 119.006 119.914 0.026 0.000 2.270 19 V HA -0.004 4.116 4.120 -0.000 0.000 0.245 19 V C 1.228 177.344 176.094 0.037 0.000 1.043 19 V CA 1.878 64.197 62.300 0.033 0.000 1.014 19 V CB -0.214 31.639 31.823 0.049 0.000 0.645 19 V HN 0.595 nan 8.190 nan 0.000 0.447 20 S N -2.476 113.255 115.700 0.052 0.000 2.543 20 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 20 S C -2.584 172.063 174.600 0.077 0.000 1.149 20 S CA -0.725 57.509 58.200 0.057 0.000 0.866 20 S CB 1.867 65.102 63.200 0.058 0.000 1.111 20 S HN 0.020 nan 8.310 nan 0.000 0.457 21 P HA -0.073 nan 4.420 nan 0.000 0.221 21 P C 1.388 178.783 177.300 0.158 0.000 1.145 21 P CA 1.154 64.299 63.100 0.074 0.000 0.795 21 P CB -0.130 31.601 31.700 0.052 0.000 0.775 22 M N -3.620 116.086 119.600 0.176 0.000 2.556 22 M HA 0.125 4.605 4.480 -0.000 0.000 0.245 22 M C 0.050 176.506 176.300 0.261 0.000 1.128 22 M CA 0.590 56.035 55.300 0.241 0.000 1.069 22 M CB -0.734 31.943 32.600 0.128 0.000 1.469 22 M HN -0.260 nan 8.290 nan 0.000 0.494 23 c N 3.054 121.792 118.600 0.230 0.000 2.601 23 c HA 0.780 5.350 4.570 -0.000 0.000 0.409 23 c C 0.970 175.250 174.090 0.317 0.000 1.293 23 c CA -0.517 55.931 56.329 0.199 0.000 2.101 23 c CB 0.341 42.946 42.510 0.158 0.000 2.639 23 c HN 0.622 nan 8.230 nan 0.000 0.592 24 A N 3.091 126.047 122.820 0.227 0.000 2.435 24 A HA 0.901 5.221 4.320 -0.000 0.000 0.296 24 A C -1.362 176.389 177.584 0.279 0.000 1.147 24 A CA -0.456 51.757 52.037 0.293 0.000 0.775 24 A CB 1.317 20.369 19.000 0.087 0.000 1.340 24 A HN 0.958 nan 8.150 nan 0.000 0.427 25 W N 0.449 121.793 121.300 0.073 0.000 2.915 25 W HA 0.517 5.177 4.660 0.000 0.000 0.337 25 W C -1.547 174.984 176.519 0.020 0.000 1.102 25 W CA -0.738 56.626 57.345 0.032 0.000 1.224 25 W CB 1.820 31.296 29.460 0.027 0.000 1.416 25 W HN 0.871 nan 8.180 nan 0.000 0.503 26 c N 4.544 122.823 118.600 -0.535 0.000 2.271 26 c HA 0.469 5.039 4.570 -0.000 0.000 0.323 26 c C 0.948 174.836 174.090 -0.337 0.000 1.245 26 c CA -0.142 55.993 56.329 -0.324 0.000 1.548 26 c CB 0.248 42.577 42.510 -0.302 0.000 2.214 26 c HN 0.606 nan 8.230 nan 0.000 0.477 27 S N 2.687 118.392 115.700 0.008 0.000 2.575 27 S HA 0.027 4.497 4.470 -0.000 0.000 0.215 27 S C 0.231 174.857 174.600 0.044 0.000 0.966 27 S CA 0.024 58.297 58.200 0.121 0.000 0.911 27 S CB -0.390 62.928 63.200 0.197 0.000 0.780 27 S HN 0.940 nan 8.310 nan 0.000 0.514 28 D N 2.408 122.804 120.400 -0.008 0.000 2.450 28 D HA 0.032 4.672 4.640 -0.000 0.000 0.247 28 D C 0.848 177.149 176.300 0.003 0.000 1.162 28 D CA 0.309 54.309 54.000 -0.000 0.000 0.879 28 D CB 0.634 41.422 40.800 -0.020 0.000 1.163 28 D HN 0.229 nan 8.370 nan 0.000 0.472 29 E N 2.378 122.597 120.200 0.033 0.000 2.285 29 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 29 E C 1.478 178.091 176.600 0.023 0.000 0.997 29 E CA 0.573 57.001 56.400 0.047 0.000 0.845 29 E CB 0.119 29.864 29.700 0.076 0.000 0.782 29 E HN 0.554 nan 8.360 nan 0.000 0.491 30 A N 0.955 123.780 122.820 0.009 0.000 2.206 30 A HA 0.006 4.326 4.320 -0.000 0.000 0.211 30 A C 0.992 178.568 177.584 -0.014 0.000 1.158 30 A CA -0.028 52.009 52.037 0.000 0.000 0.761 30 A CB -0.157 18.843 19.000 -0.001 0.000 0.801 30 A HN 0.147 nan 8.150 nan 0.000 0.473 31 L N 1.957 123.164 121.223 -0.026 0.000 2.453 31 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 31 L C -1.811 175.037 176.870 -0.037 0.000 1.182 31 L CA -1.509 53.303 54.840 -0.046 0.000 0.858 31 L CB 0.263 42.273 42.059 -0.080 0.000 1.120 31 L HN 0.124 nan 8.230 nan 0.000 0.474 32 P HA 0.086 nan 4.420 nan 0.000 0.274 32 P C 0.719 177.999 177.300 -0.033 0.000 1.246 32 P CA -0.327 62.756 63.100 -0.028 0.000 0.795 32 P CB 0.777 32.462 31.700 -0.026 0.000 1.006 33 L N 0.134 121.344 121.223 -0.022 0.000 2.291 33 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 33 L C 2.623 179.478 176.870 -0.026 0.000 1.120 33 L CA 1.601 56.429 54.840 -0.020 0.000 0.799 33 L CB -1.082 40.973 42.059 -0.006 0.000 0.925 33 L HN 0.554 nan 8.230 nan 0.000 0.446 34 G N -0.781 108.003 108.800 -0.026 0.000 2.422 34 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 34 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 34 G C 0.812 175.688 174.900 -0.039 0.000 1.140 34 G CA 0.075 45.159 45.100 -0.027 0.000 0.775 34 G HN 0.295 nan 8.290 nan 0.000 0.545 35 S N 1.825 117.494 115.700 -0.052 0.000 2.565 35 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 35 S C -2.059 172.485 174.600 -0.094 0.000 1.326 35 S CA -0.852 57.306 58.200 -0.070 0.000 1.045 35 S CB 1.612 64.765 63.200 -0.078 0.000 0.918 35 S HN 0.197 nan 8.310 nan 0.000 0.505 36 P HA 0.352 nan 4.420 nan 0.000 0.278 36 P C -0.047 177.119 177.300 -0.223 0.000 1.238 36 P CA -0.514 62.509 63.100 -0.128 0.000 0.794 36 P CB 1.021 32.669 31.700 -0.086 0.000 0.955 37 R N 0.457 120.744 120.500 -0.355 0.000 2.156 37 R HA 0.121 4.461 4.340 -0.000 0.000 0.207 37 R C 0.542 176.466 176.300 -0.627 0.000 1.040 37 R CA 0.418 56.101 56.100 -0.695 0.000 1.013 37 R CB -0.124 29.422 30.300 -1.257 0.000 0.931 37 R HN 0.462 nan 8.270 nan 0.000 0.465 38 c N 2.144 120.569 118.600 -0.291 0.000 2.225 38 c HA 0.367 4.937 4.570 -0.000 0.000 0.328 38 c C -0.717 173.377 174.090 0.006 0.000 1.187 38 c CA -0.378 55.970 56.329 0.032 0.000 1.665 38 c CB -0.735 41.930 42.510 0.257 0.000 2.253 38 c HN 0.331 nan 8.230 nan 0.000 0.497 39 D N 2.537 122.936 120.400 -0.001 0.000 2.768 39 D HA 0.379 5.019 4.640 -0.000 0.000 0.327 39 D C -0.878 175.403 176.300 -0.032 0.000 1.302 39 D CA -0.419 53.567 54.000 -0.024 0.000 0.897 39 D CB 1.105 41.866 40.800 -0.064 0.000 1.420 39 D HN 0.460 nan 8.370 nan 0.000 0.494 40 L N 1.547 122.735 121.223 -0.059 0.000 2.473 40 L HA 0.233 4.573 4.340 -0.000 0.000 0.268 40 L C 1.988 178.748 176.870 -0.183 0.000 1.215 40 L CA -0.105 54.665 54.840 -0.116 0.000 0.823 40 L CB 0.443 42.445 42.059 -0.095 0.000 1.099 40 L HN 0.489 nan 8.230 nan 0.000 0.483 41 K N 0.963 121.165 120.400 -0.331 0.000 2.147 41 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 41 K C 1.605 178.087 176.600 -0.198 0.000 1.049 41 K CA 1.543 57.627 56.287 -0.339 0.000 0.936 41 K CB 0.228 32.378 32.500 -0.584 0.000 0.722 41 K HN 0.595 nan 8.250 nan 0.000 0.446 42 E N 0.563 120.663 120.200 -0.166 0.000 2.051 42 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 42 E C 1.688 178.236 176.600 -0.087 0.000 0.991 42 E CA 1.401 57.738 56.400 -0.106 0.000 0.799 42 E CB -0.093 29.557 29.700 -0.083 0.000 0.748 42 E HN 0.299 nan 8.360 nan 0.000 0.449 43 N N 0.159 118.806 118.700 -0.088 0.000 2.331 43 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 43 N C 1.674 177.137 175.510 -0.080 0.000 1.019 43 N CA 0.704 53.710 53.050 -0.073 0.000 0.881 43 N CB -0.024 38.423 38.487 -0.066 0.000 0.972 43 N HN 0.179 nan 8.380 nan 0.000 0.435 44 L N 0.212 121.378 121.223 -0.095 0.000 2.095 44 L HA 0.011 4.351 4.340 -0.000 0.000 0.204 44 L C 2.045 178.868 176.870 -0.079 0.000 1.080 44 L CA 0.632 55.414 54.840 -0.097 0.000 0.759 44 L CB -0.324 41.670 42.059 -0.109 0.000 0.914 44 L HN 0.080 nan 8.230 nan 0.000 0.439 45 L N -0.159 121.019 121.223 -0.074 0.000 2.201 45 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 45 L C 2.568 179.409 176.870 -0.048 0.000 1.105 45 L CA 1.083 55.889 54.840 -0.056 0.000 0.775 45 L CB -0.380 41.646 42.059 -0.054 0.000 0.913 45 L HN 0.236 nan 8.230 nan 0.000 0.440 46 K N -0.080 120.289 120.400 -0.052 0.000 2.217 46 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 46 K C 0.445 177.020 176.600 -0.042 0.000 1.051 46 K CA 1.028 57.289 56.287 -0.043 0.000 0.952 46 K CB 0.217 32.691 32.500 -0.044 0.000 0.736 46 K HN 0.209 nan 8.250 nan 0.000 0.453 47 D N 1.177 121.547 120.400 -0.050 0.000 2.460 47 D HA 0.044 4.684 4.640 -0.000 0.000 0.229 47 D C -0.615 175.657 176.300 -0.048 0.000 1.170 47 D CA 0.053 54.023 54.000 -0.050 0.000 0.827 47 D CB 0.133 40.896 40.800 -0.062 0.000 0.973 47 D HN 0.140 nan 8.370 nan 0.000 0.496 48 N N 0.185 118.861 118.700 -0.041 0.000 2.735 48 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 48 N C -0.241 175.247 175.510 -0.037 0.000 1.083 48 N CA 0.334 53.364 53.050 -0.034 0.000 0.703 48 N CB -2.131 36.339 38.487 -0.028 0.000 1.005 48 N HN 0.340 nan 8.380 nan 0.000 0.550 49 c N 0.585 119.157 118.600 -0.047 0.000 2.527 49 c HA 0.678 5.248 4.570 -0.000 0.000 0.396 49 c C 1.268 175.340 174.090 -0.030 0.000 1.289 49 c CA -0.323 55.977 56.329 -0.049 0.000 2.047 49 c CB -0.360 42.106 42.510 -0.072 0.000 2.568 49 c HN 0.543 nan 8.230 nan 0.000 0.573 50 A N 7.580 130.389 122.820 -0.019 0.000 2.488 50 A HA 0.393 4.713 4.320 -0.000 0.000 0.249 50 A C -1.263 176.323 177.584 0.002 0.000 1.083 50 A CA -0.740 51.294 52.037 -0.005 0.000 0.768 50 A CB -0.056 18.946 19.000 0.003 0.000 1.017 50 A HN 0.808 nan 8.150 nan 0.000 0.496 51 P HA -0.192 nan 4.420 nan 0.000 0.217 51 P C 0.970 178.286 177.300 0.028 0.000 1.148 51 P CA 1.611 64.720 63.100 0.014 0.000 0.828 51 P CB 0.195 31.902 31.700 0.012 0.000 0.783 52 E N -0.897 119.319 120.200 0.026 0.000 2.110 52 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 52 E C 1.693 178.320 176.600 0.045 0.000 0.988 52 E CA 1.218 57.638 56.400 0.033 0.000 0.804 52 E CB -0.352 29.364 29.700 0.028 0.000 0.745 52 E HN 0.242 nan 8.360 nan 0.000 0.458 53 S N 0.447 116.172 115.700 0.041 0.000 2.528 53 S HA 0.108 4.578 4.470 -0.000 0.000 0.219 53 S C 0.804 175.451 174.600 0.079 0.000 0.985 53 S CA -0.003 58.231 58.200 0.056 0.000 0.914 53 S CB 0.135 63.357 63.200 0.037 0.000 0.776 53 S HN 0.132 nan 8.310 nan 0.000 0.526 54 I N 3.250 123.861 120.570 0.070 0.000 2.505 54 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 54 I C -0.023 176.187 176.117 0.154 0.000 1.104 54 I CA 0.166 61.523 61.300 0.096 0.000 1.387 54 I CB 0.413 38.452 38.000 0.065 0.000 1.404 54 I HN 0.000 nan 8.210 nan 0.000 0.528 55 E N 7.547 127.875 120.200 0.214 0.000 2.042 55 E HA 0.171 4.521 4.350 -0.000 0.000 0.260 55 E C -0.989 175.780 176.600 0.281 0.000 0.975 55 E CA -0.289 56.239 56.400 0.213 0.000 0.799 55 E CB 0.906 30.729 29.700 0.205 0.000 1.131 55 E HN 0.330 nan 8.360 nan 0.000 0.423 56 F N 4.223 124.213 119.950 0.067 0.000 2.564 56 F HA 0.372 4.899 4.527 -0.000 0.000 0.368 56 F C -2.406 173.418 175.800 0.040 0.000 1.127 56 F CA -2.745 55.289 58.000 0.057 0.000 1.170 56 F CB 0.875 39.904 39.000 0.048 0.000 1.397 56 F HN 0.051 nan 8.300 nan 0.000 0.493 57 P HA 0.265 nan 4.420 nan 0.000 0.268 57 P C -1.155 175.822 177.300 -0.538 0.000 1.205 57 P CA -0.077 62.845 63.100 -0.297 0.000 0.771 57 P CB 1.208 32.810 31.700 -0.164 0.000 0.858 58 V N 2.251 121.960 119.914 -0.342 0.000 2.588 58 V HA 0.246 4.366 4.120 -0.000 0.000 0.304 58 V C 0.189 176.194 176.094 -0.147 0.000 1.042 58 V CA -0.607 61.518 62.300 -0.292 0.000 0.877 58 V CB 1.945 33.648 31.823 -0.200 0.000 0.996 58 V HN 0.505 nan 8.190 nan 0.000 0.425 59 S N 4.157 119.791 115.700 -0.110 0.000 2.576 59 S HA 0.461 4.931 4.470 -0.000 0.000 0.276 59 S C -0.105 174.471 174.600 -0.039 0.000 1.339 59 S CA -0.478 57.687 58.200 -0.059 0.000 1.039 59 S CB 0.445 63.628 63.200 -0.028 0.000 0.902 59 S HN 0.932 nan 8.310 nan 0.000 0.516 60 E N -0.287 119.892 120.200 -0.036 0.000 2.430 60 E HA 0.690 5.040 4.350 -0.000 0.000 0.279 60 E C -1.794 174.785 176.600 -0.036 0.000 1.003 60 E CA -1.431 54.953 56.400 -0.027 0.000 0.801 60 E CB 1.729 31.407 29.700 -0.036 0.000 1.313 60 E HN 0.497 nan 8.360 nan 0.000 0.459 61 A N 2.140 124.943 122.820 -0.029 0.000 2.815 61 A HA 0.401 4.721 4.320 -0.000 0.000 0.318 61 A C -0.640 176.902 177.584 -0.071 0.000 1.186 61 A CA -0.695 51.301 52.037 -0.067 0.000 0.754 61 A CB 0.370 19.356 19.000 -0.023 0.000 1.151 61 A HN 0.457 nan 8.150 nan 0.000 0.452 62 R N 1.042 121.490 120.500 -0.086 0.000 2.298 62 R HA 0.359 4.699 4.340 -0.000 0.000 0.310 62 R C 0.195 176.441 176.300 -0.090 0.000 1.068 62 R CA -0.355 55.702 56.100 -0.071 0.000 0.957 62 R CB 1.230 31.491 30.300 -0.065 0.000 1.003 62 R HN 0.587 nan 8.270 nan 0.000 0.454 63 V N 2.944 122.818 119.914 -0.066 0.000 2.470 63 V HA 0.097 4.217 4.120 -0.000 0.000 0.276 63 V C 1.051 177.109 176.094 -0.061 0.000 1.040 63 V CA -0.095 62.165 62.300 -0.067 0.000 1.008 63 V CB 0.481 32.281 31.823 -0.037 0.000 0.990 63 V HN 0.769 nan 8.190 nan 0.000 0.477 64 L N 2.416 123.594 121.223 -0.074 0.000 2.200 64 L HA 0.360 4.700 4.340 -0.000 0.000 0.200 64 L C 1.144 177.985 176.870 -0.048 0.000 1.072 64 L CA 0.758 55.560 54.840 -0.062 0.000 0.787 64 L CB 0.078 42.092 42.059 -0.076 0.000 0.957 64 L HN 0.697 nan 8.230 nan 0.000 0.459 65 E N 0.468 120.638 120.200 -0.050 0.000 2.182 65 E HA 0.159 4.509 4.350 -0.000 0.000 0.258 65 E C -1.143 175.442 176.600 -0.026 0.000 0.879 65 E CA -0.116 56.263 56.400 -0.034 0.000 0.754 65 E CB 1.671 31.350 29.700 -0.035 0.000 1.162 65 E HN -0.058 nan 8.360 nan 0.000 0.419 66 D N 3.271 123.661 120.400 -0.016 0.000 2.739 66 D HA 0.139 4.779 4.640 -0.000 0.000 0.335 66 D C -0.657 175.643 176.300 -0.000 0.000 1.216 66 D CA -0.507 53.489 54.000 -0.006 0.000 0.808 66 D CB 0.159 40.956 40.800 -0.005 0.000 1.121 66 D HN 0.148 nan 8.370 nan 0.000 0.499 67 R N 1.678 122.179 120.500 0.001 0.000 2.543 67 R HA 0.344 4.684 4.340 -0.000 0.000 0.277 67 R C -1.940 174.367 176.300 0.011 0.000 1.074 67 R CA -1.068 55.035 56.100 0.005 0.000 1.076 67 R CB 0.524 30.827 30.300 0.006 0.000 0.993 67 R HN 0.267 nan 8.270 nan 0.000 0.459 68 P HA 0.030 nan 4.420 nan 0.000 0.274 68 P C -0.506 176.806 177.300 0.020 0.000 1.246 68 P CA -0.222 62.886 63.100 0.015 0.000 0.795 68 P CB 0.642 32.349 31.700 0.012 0.000 1.006 69 L N 0.660 121.897 121.223 0.023 0.000 2.439 69 L HA 0.128 4.468 4.340 -0.000 0.000 0.269 69 L C 1.238 178.123 176.870 0.025 0.000 1.179 69 L CA -0.151 54.707 54.840 0.030 0.000 0.828 69 L CB -0.027 42.052 42.059 0.033 0.000 1.106 69 L HN 0.395 nan 8.230 nan 0.000 0.467 70 S N 1.003 116.720 115.700 0.028 0.000 2.600 70 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 70 S C -0.298 174.311 174.600 0.016 0.000 1.325 70 S CA -0.756 57.456 58.200 0.020 0.000 1.002 70 S CB 0.966 64.178 63.200 0.020 0.000 0.921 70 S HN 0.558 nan 8.310 nan 0.000 0.554 71 D N 0.441 120.847 120.400 0.010 0.000 2.568 71 D HA 0.567 5.207 4.640 -0.000 0.000 0.219 71 D C -0.143 176.158 176.300 0.001 0.000 1.239 71 D CA -0.466 53.538 54.000 0.006 0.000 1.096 71 D CB 0.465 41.268 40.800 0.005 0.000 1.198 71 D HN 0.333 nan 8.370 nan 0.000 0.620 80 V N 2.002 121.926 119.914 0.015 0.000 2.733 80 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 80 V C -0.783 175.332 176.094 0.036 0.000 1.084 80 V CA -0.611 61.701 62.300 0.021 0.000 0.905 80 V CB 2.246 34.078 31.823 0.016 0.000 1.010 80 V HN 0.826 nan 8.190 nan 0.000 0.424 81 T N 4.272 118.849 114.554 0.038 0.000 2.753 81 T HA 0.329 4.679 4.350 -0.000 0.000 0.297 81 T C 0.608 175.351 174.700 0.072 0.000 0.981 81 T CA -0.260 61.869 62.100 0.049 0.000 0.956 81 T CB 1.377 70.266 68.868 0.035 0.000 0.936 81 T HN 0.747 nan 8.240 nan 0.000 0.463 82 Q N 1.513 121.378 119.800 0.108 0.000 2.378 82 Q HA 0.231 4.571 4.340 -0.000 0.000 0.229 82 Q C 0.207 176.269 176.000 0.103 0.000 0.882 82 Q CA 0.227 56.126 55.803 0.161 0.000 0.936 82 Q CB 0.870 29.808 28.738 0.334 0.000 1.092 82 Q HN 0.411 nan 8.270 nan 0.000 0.535 83 V N 0.175 120.132 119.914 0.072 0.000 2.628 83 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 83 V C -0.581 175.537 176.094 0.039 0.000 1.045 83 V CA -0.663 61.659 62.300 0.036 0.000 0.905 83 V CB 1.930 33.764 31.823 0.019 0.000 0.997 83 V HN -0.048 nan 8.190 nan 0.000 0.436 84 S N 4.636 120.361 115.700 0.043 0.000 2.592 84 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 84 S C -2.978 171.653 174.600 0.052 0.000 1.169 84 S CA -0.895 57.328 58.200 0.038 0.000 0.958 84 S CB 2.350 65.570 63.200 0.033 0.000 1.095 84 S HN 0.517 nan 8.310 nan 0.000 0.471 85 P HA 0.441 nan 4.420 nan 0.000 0.277 85 P C -0.134 177.166 177.300 0.000 0.000 1.271 85 P CA -0.289 62.819 63.100 0.013 0.000 0.795 85 P CB 0.563 32.260 31.700 -0.004 0.000 1.101 86 Q N -1.214 118.575 119.800 -0.019 0.000 2.394 86 Q HA 0.207 4.547 4.340 -0.000 0.000 0.218 86 Q C 0.637 176.600 176.000 -0.062 0.000 0.907 86 Q CA 0.846 56.633 55.803 -0.027 0.000 0.919 86 Q CB 0.422 29.149 28.738 -0.017 0.000 1.051 86 Q HN 0.270 nan 8.270 nan 0.000 0.538 87 R N 0.140 120.592 120.500 -0.080 0.000 2.686 87 R HA 0.664 5.004 4.340 -0.000 0.000 0.283 87 R C -1.556 174.652 176.300 -0.154 0.000 0.978 87 R CA -0.439 55.588 56.100 -0.121 0.000 0.897 87 R CB 1.204 31.445 30.300 -0.098 0.000 1.192 87 R HN 0.047 nan 8.270 nan 0.000 0.457 88 I N 1.980 122.416 120.570 -0.224 0.000 2.722 88 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 88 I C -0.923 175.027 176.117 -0.278 0.000 1.161 88 I CA -0.940 60.197 61.300 -0.272 0.000 1.032 88 I CB 2.349 40.094 38.000 -0.424 0.000 1.244 88 I HN 0.740 nan 8.210 nan 0.000 0.421 89 A N 7.458 130.143 122.820 -0.225 0.000 2.256 89 A HA 0.682 5.002 4.320 -0.000 0.000 0.317 89 A C -0.914 176.546 177.584 -0.206 0.000 1.318 89 A CA -0.355 51.562 52.037 -0.200 0.000 0.894 89 A CB 0.424 19.338 19.000 -0.143 0.000 1.165 89 A HN 0.651 nan 8.150 nan 0.000 0.525 90 L N 2.815 123.900 121.223 -0.231 0.000 2.275 90 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 90 L C 0.535 177.294 176.870 -0.185 0.000 1.046 90 L CA -0.391 54.332 54.840 -0.194 0.000 0.805 90 L CB 1.307 43.257 42.059 -0.181 0.000 1.193 90 L HN 0.798 nan 8.230 nan 0.000 0.426 91 R N 4.885 125.304 120.500 -0.136 0.000 2.310 91 R HA 0.625 4.965 4.340 -0.000 0.000 0.324 91 R C -1.453 174.796 176.300 -0.085 0.000 0.955 91 R CA -0.469 55.554 56.100 -0.128 0.000 0.830 91 R CB 0.867 31.110 30.300 -0.094 0.000 1.154 91 R HN 0.585 nan 8.270 nan 0.000 0.458 92 L N 4.582 125.757 121.223 -0.080 0.000 2.333 92 L HA 0.655 4.995 4.340 -0.000 0.000 0.269 92 L C -0.116 176.812 176.870 0.095 0.000 1.010 92 L CA -1.131 53.726 54.840 0.028 0.000 0.818 92 L CB 2.067 44.188 42.059 0.102 0.000 1.306 92 L HN 0.668 nan 8.230 nan 0.000 0.430 93 R N 0.901 121.444 120.500 0.071 0.000 2.854 93 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 93 R C -2.819 173.518 176.300 0.063 0.000 0.996 93 R CA -2.210 53.925 56.100 0.059 0.000 0.961 93 R CB 0.589 30.882 30.300 -0.012 0.000 1.182 93 R HN 0.149 nan 8.270 nan 0.000 0.479 94 P HA -0.136 nan 4.420 nan 0.000 0.257 94 P C -0.681 176.631 177.300 0.020 0.000 1.153 94 P CA 1.029 64.138 63.100 0.015 0.000 0.762 94 P CB 0.111 31.809 31.700 -0.003 0.000 0.743 95 D N -0.715 119.695 120.400 0.017 0.000 2.978 95 D HA -0.192 4.448 4.640 -0.000 0.000 0.205 95 D C 0.317 176.634 176.300 0.028 0.000 1.093 95 D CA 1.388 55.398 54.000 0.017 0.000 1.006 95 D CB -0.960 39.846 40.800 0.010 0.000 1.116 95 D HN 0.441 nan 8.370 nan 0.000 0.419 96 D N -0.056 120.367 120.400 0.039 0.000 2.383 96 D HA 0.528 5.168 4.640 -0.000 0.000 0.248 96 D C -0.004 176.322 176.300 0.044 0.000 1.170 96 D CA 0.061 54.083 54.000 0.036 0.000 0.977 96 D CB 0.997 41.812 40.800 0.025 0.000 1.120 96 D HN 0.108 nan 8.370 nan 0.000 0.481 97 S N 0.197 115.918 115.700 0.035 0.000 2.564 97 S HA 0.733 5.203 4.470 -0.000 0.000 0.274 97 S C -1.038 173.586 174.600 0.039 0.000 1.124 97 S CA -0.980 57.243 58.200 0.038 0.000 0.869 97 S CB 2.311 65.522 63.200 0.018 0.000 1.105 97 S HN 0.337 nan 8.310 nan 0.000 0.472 98 K N 1.423 121.860 120.400 0.063 0.000 2.464 98 K HA 0.515 4.835 4.320 -0.000 0.000 0.253 98 K C -1.392 175.277 176.600 0.115 0.000 0.933 98 K CA -0.520 55.815 56.287 0.080 0.000 0.801 98 K CB 1.438 33.990 32.500 0.087 0.000 1.271 98 K HN 0.886 nan 8.250 nan 0.000 0.430 99 N N 2.737 121.482 118.700 0.074 0.000 2.466 99 N HA 0.569 5.309 4.740 -0.000 0.000 0.294 99 N C -0.808 174.776 175.510 0.122 0.000 1.129 99 N CA -0.358 52.683 53.050 -0.014 0.000 0.931 99 N CB 0.896 39.338 38.487 -0.075 0.000 1.193 99 N HN 0.451 nan 8.380 nan 0.000 0.500 100 F N -2.411 117.532 119.950 -0.011 0.000 2.685 100 F HA 0.665 5.192 4.527 -0.000 0.000 0.315 100 F C -0.366 175.446 175.800 0.020 0.000 1.126 100 F CA -1.220 56.781 58.000 0.000 0.000 0.950 100 F CB 1.335 40.332 39.000 -0.005 0.000 1.360 100 F HN 0.465 nan 8.300 nan 0.000 0.469 101 S N 1.223 117.060 115.700 0.227 0.000 2.621 101 S HA 0.842 5.312 4.470 -0.000 0.000 0.302 101 S C -1.209 173.521 174.600 0.216 0.000 1.093 101 S CA -0.639 57.647 58.200 0.143 0.000 1.017 101 S CB 1.341 64.598 63.200 0.096 0.000 1.077 101 S HN 0.864 nan 8.310 nan 0.000 0.517 102 I N 1.865 122.550 120.570 0.192 0.000 2.775 102 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 102 I C -1.770 174.458 176.117 0.185 0.000 1.287 102 I CA -0.393 61.028 61.300 0.201 0.000 1.029 102 I CB 1.996 40.142 38.000 0.244 0.000 1.282 102 I HN 0.684 nan 8.210 nan 0.000 0.426 103 Q N 5.890 125.766 119.800 0.126 0.000 2.321 103 Q HA 0.592 4.932 4.340 -0.000 0.000 0.270 103 Q C -1.537 174.505 176.000 0.069 0.000 1.032 103 Q CA -0.771 55.082 55.803 0.083 0.000 0.784 103 Q CB 3.159 31.923 28.738 0.044 0.000 1.264 103 Q HN 0.442 nan 8.270 nan 0.000 0.448 104 V N 2.409 122.358 119.914 0.058 0.000 2.667 104 V HA 0.625 4.745 4.120 -0.000 0.000 0.308 104 V C -0.328 175.773 176.094 0.012 0.000 1.048 104 V CA -0.776 61.521 62.300 -0.005 0.000 0.928 104 V CB 1.989 33.761 31.823 -0.086 0.000 1.004 104 V HN 0.660 nan 8.190 nan 0.000 0.444 105 R N 2.280 122.814 120.500 0.057 0.000 2.548 105 R HA 0.405 4.745 4.340 -0.000 0.000 0.280 105 R C -1.124 175.319 176.300 0.239 0.000 1.061 105 R CA -0.807 55.360 56.100 0.112 0.000 0.915 105 R CB 1.902 32.247 30.300 0.076 0.000 1.210 105 R HN 0.734 nan 8.270 nan 0.000 0.442 106 Q N 3.444 123.389 119.800 0.241 0.000 2.431 106 Q HA 0.149 4.489 4.340 -0.000 0.000 0.234 106 Q C -0.391 175.638 176.000 0.048 0.000 1.203 106 Q CA 0.128 56.060 55.803 0.215 0.000 0.902 106 Q CB 0.975 29.823 28.738 0.184 0.000 1.455 106 Q HN 0.576 nan 8.270 nan 0.000 0.515 107 V N 2.695 122.634 119.914 0.042 0.000 2.672 107 V HA 0.062 4.182 4.120 -0.000 0.000 0.242 107 V C 0.856 176.907 176.094 -0.073 0.000 1.059 107 V CA 0.554 62.849 62.300 -0.009 0.000 1.081 107 V CB -0.256 31.580 31.823 0.022 0.000 0.752 107 V HN 0.707 nan 8.190 nan 0.000 0.472 108 E N 0.969 121.112 120.200 -0.095 0.000 2.383 108 E HA 0.047 4.397 4.350 -0.000 0.000 0.264 108 E C -0.732 175.743 176.600 -0.208 0.000 1.050 108 E CA -0.510 55.816 56.400 -0.123 0.000 0.896 108 E CB 0.534 30.163 29.700 -0.119 0.000 0.982 108 E HN 0.356 nan 8.360 nan 0.000 0.424 109 D N 1.668 121.979 120.400 -0.148 0.000 2.362 109 D HA 0.047 4.687 4.640 -0.000 0.000 0.242 109 D C -0.684 175.550 176.300 -0.111 0.000 1.132 109 D CA 0.315 54.228 54.000 -0.146 0.000 0.907 109 D CB 0.234 41.021 40.800 -0.022 0.000 1.195 109 D HN 0.255 nan 8.370 nan 0.000 0.429 110 Y N 0.910 121.269 120.300 0.098 0.000 2.346 110 Y HA 0.217 4.767 4.550 -0.000 0.000 0.330 110 Y C -1.584 174.360 175.900 0.072 0.000 1.178 110 Y CA -2.266 55.855 58.100 0.034 0.000 1.331 110 Y CB -0.017 38.416 38.460 -0.045 0.000 1.253 110 Y HN 0.089 nan 8.280 nan 0.000 0.529 111 P HA 0.173 nan 4.420 nan 0.000 0.282 111 P C -1.011 176.364 177.300 0.125 0.000 1.262 111 P CA 0.010 63.184 63.100 0.123 0.000 0.773 111 P CB 1.217 32.962 31.700 0.075 0.000 0.879 112 V N 3.778 123.775 119.914 0.137 0.000 2.656 112 V HA 0.355 4.475 4.120 -0.000 0.000 0.307 112 V C -0.373 175.819 176.094 0.163 0.000 1.051 112 V CA -0.474 61.915 62.300 0.147 0.000 0.893 112 V CB 2.207 34.136 31.823 0.176 0.000 0.999 112 V HN 0.402 nan 8.190 nan 0.000 0.426 113 D N 4.026 124.577 120.400 0.252 0.000 2.344 113 D HA 0.615 5.255 4.640 -0.000 0.000 0.239 113 D C -0.625 175.907 176.300 0.387 0.000 1.064 113 D CA -0.003 54.204 54.000 0.344 0.000 0.829 113 D CB 2.152 43.331 40.800 0.631 0.000 1.129 113 D HN 0.355 nan 8.370 nan 0.000 0.506 114 I N 2.608 123.324 120.570 0.242 0.000 2.410 114 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 114 I C -1.111 175.172 176.117 0.277 0.000 1.009 114 I CA -1.011 60.438 61.300 0.247 0.000 1.111 114 I CB 1.273 39.322 38.000 0.083 0.000 1.262 114 I HN 0.230 nan 8.210 nan 0.000 0.443 115 Y N 7.181 127.643 120.300 0.270 0.000 2.335 115 Y HA 0.413 4.963 4.550 -0.000 0.000 0.338 115 Y C -1.241 174.916 175.900 0.428 0.000 0.977 115 Y CA -0.737 57.519 58.100 0.261 0.000 1.114 115 Y CB 1.160 39.705 38.460 0.141 0.000 1.182 115 Y HN 0.410 nan 8.280 nan 0.000 0.463 116 Y N 6.651 126.847 120.300 -0.175 0.000 2.331 116 Y HA 0.511 5.061 4.550 -0.000 0.000 0.338 116 Y C -1.396 174.464 175.900 -0.067 0.000 0.992 116 Y CA -1.547 56.550 58.100 -0.005 0.000 1.121 116 Y CB 0.840 39.376 38.460 0.127 0.000 1.184 116 Y HN 0.600 nan 8.280 nan 0.000 0.469 117 L N 7.800 128.949 121.223 -0.122 0.000 2.277 117 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 117 L C -0.687 176.045 176.870 -0.230 0.000 1.028 117 L CA -0.359 54.500 54.840 0.030 0.000 0.835 117 L CB 0.776 43.047 42.059 0.353 0.000 1.215 117 L HN 0.618 nan 8.230 nan 0.000 0.425 118 M N 3.042 122.507 119.600 -0.225 0.000 2.108 118 M HA 0.186 4.666 4.480 -0.000 0.000 0.354 118 M C -0.222 175.713 176.300 -0.608 0.000 1.229 118 M CA -0.498 54.558 55.300 -0.406 0.000 1.081 118 M CB 1.085 33.523 32.600 -0.271 0.000 1.606 118 M HN 0.334 nan 8.290 nan 0.000 0.467 119 D N 4.194 124.091 120.400 -0.837 0.000 2.382 119 D HA 0.111 4.751 4.640 -0.000 0.000 0.259 119 D C -0.248 175.715 176.300 -0.562 0.000 1.224 119 D CA 0.345 53.664 54.000 -1.134 0.000 0.894 119 D CB 0.655 41.061 40.800 -0.657 0.000 1.127 119 D HN 0.626 nan 8.370 nan 0.000 0.487 120 L N 3.209 124.144 121.223 -0.481 0.000 3.110 120 L HA 0.103 4.443 4.340 -0.000 0.000 0.266 120 L C 0.887 177.657 176.870 -0.166 0.000 1.257 120 L CA -0.394 54.319 54.840 -0.211 0.000 1.038 120 L CB 0.052 42.089 42.059 -0.036 0.000 1.395 120 L HN 0.267 nan 8.230 nan 0.000 0.566 121 S N -1.972 113.618 115.700 -0.184 0.000 2.624 121 S HA 0.022 4.492 4.470 -0.000 0.000 0.263 121 S C 0.889 175.503 174.600 0.024 0.000 1.287 121 S CA -0.310 57.857 58.200 -0.054 0.000 0.990 121 S CB 0.748 63.935 63.200 -0.022 0.000 0.950 121 S HN 0.268 nan 8.310 nan 0.000 0.561 122 Y N 1.566 121.859 120.300 -0.011 0.000 2.352 122 Y HA -0.090 4.460 4.550 -0.000 0.000 0.292 122 Y C 2.633 178.537 175.900 0.007 0.000 1.136 122 Y CA 1.677 59.782 58.100 0.008 0.000 1.227 122 Y CB -0.620 37.862 38.460 0.036 0.000 0.991 122 Y HN 0.844 nan 8.280 nan 0.000 0.545 123 S N -1.012 114.719 115.700 0.050 0.000 2.447 123 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 123 S C 1.653 176.203 174.600 -0.083 0.000 1.006 123 S CA 1.062 59.257 58.200 -0.009 0.000 0.957 123 S CB -0.367 62.859 63.200 0.043 0.000 0.773 123 S HN 0.377 nan 8.310 nan 0.000 0.507 124 M N 1.162 120.700 119.600 -0.104 0.000 2.561 124 M HA 0.231 4.711 4.480 -0.000 0.000 0.238 124 M C 1.899 178.119 176.300 -0.133 0.000 1.131 124 M CA 0.423 55.658 55.300 -0.109 0.000 1.046 124 M CB -0.815 31.711 32.600 -0.124 0.000 1.532 124 M HN 0.460 nan 8.290 nan 0.000 0.497 125 K N 1.770 122.032 120.400 -0.229 0.000 2.034 125 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 125 K C 1.195 177.711 176.600 -0.140 0.000 1.051 125 K CA 2.164 58.298 56.287 -0.255 0.000 0.931 125 K CB -0.047 32.140 32.500 -0.521 0.000 0.715 125 K HN 0.411 nan 8.250 nan 0.000 0.446 126 D N -0.599 119.727 120.400 -0.125 0.000 2.349 126 D HA -0.099 4.541 4.640 -0.000 0.000 0.224 126 D C 0.280 176.572 176.300 -0.013 0.000 1.029 126 D CA 0.564 54.528 54.000 -0.060 0.000 0.879 126 D CB 0.115 40.880 40.800 -0.059 0.000 0.906 126 D HN 0.244 nan 8.370 nan 0.000 0.528 127 D N 0.095 120.485 120.400 -0.016 0.000 2.433 127 D HA 0.015 4.655 4.640 -0.000 0.000 0.211 127 D C 1.862 178.185 176.300 0.038 0.000 1.114 127 D CA -0.296 53.717 54.000 0.021 0.000 0.837 127 D CB 0.642 41.437 40.800 -0.007 0.000 0.984 127 D HN 0.106 nan 8.370 nan 0.000 0.505 128 L N -0.072 121.165 121.223 0.023 0.000 2.083 128 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 128 L C 1.975 178.872 176.870 0.046 0.000 1.083 128 L CA 1.504 56.347 54.840 0.004 0.000 0.752 128 L CB -0.465 41.586 42.059 -0.013 0.000 0.899 128 L HN 0.109 nan 8.230 nan 0.000 0.433 129 W N -0.393 120.874 121.300 -0.055 0.000 2.358 129 W HA -0.194 4.466 4.660 -0.000 0.000 0.303 129 W C 2.598 179.097 176.519 -0.034 0.000 1.208 129 W CA 1.893 59.211 57.345 -0.045 0.000 1.274 129 W CB -0.149 29.288 29.460 -0.040 0.000 1.138 129 W HN 0.086 nan 8.180 nan 0.000 0.515 130 S N 0.800 116.679 115.700 0.298 0.000 2.368 130 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 130 S C 1.887 176.489 174.600 0.002 0.000 1.030 130 S CA 1.807 60.130 58.200 0.205 0.000 0.999 130 S CB -0.823 62.497 63.200 0.201 0.000 0.844 130 S HN 0.517 nan 8.310 nan 0.000 0.459 131 I N -0.234 120.337 120.570 0.001 0.000 2.617 131 I HA -0.096 4.074 4.170 -0.000 0.000 0.256 131 I C 2.146 178.253 176.117 -0.015 0.000 1.167 131 I CA 1.171 62.496 61.300 0.043 0.000 1.469 131 I CB -0.523 37.478 38.000 0.001 0.000 1.098 131 I HN 0.194 nan 8.210 nan 0.000 0.436 132 Q N 1.487 121.179 119.800 -0.179 0.000 2.079 132 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 132 Q C 2.053 177.803 176.000 -0.417 0.000 0.974 132 Q CA 2.174 57.790 55.803 -0.312 0.000 0.840 132 Q CB -0.264 28.253 28.738 -0.368 0.000 0.898 132 Q HN 0.617 nan 8.270 nan 0.000 0.430 133 N N 0.507 118.850 118.700 -0.595 0.000 2.084 133 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 133 N C 1.596 176.918 175.510 -0.313 0.000 1.030 133 N CA 0.752 53.433 53.050 -0.615 0.000 0.849 133 N CB -0.175 37.736 38.487 -0.960 0.000 1.012 133 N HN 0.138 nan 8.380 nan 0.000 0.423 134 L N 0.281 121.381 121.223 -0.205 0.000 2.127 134 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 134 L C 2.020 178.728 176.870 -0.271 0.000 1.089 134 L CA 2.026 56.784 54.840 -0.137 0.000 0.757 134 L CB -1.190 40.867 42.059 -0.003 0.000 0.899 134 L HN 0.283 nan 8.230 nan 0.000 0.434 135 G N -1.512 107.076 108.800 -0.353 0.000 2.433 135 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 135 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 135 G C 1.504 176.327 174.900 -0.127 0.000 1.186 135 G CA 1.371 46.183 45.100 -0.480 0.000 0.779 135 G HN 0.520 nan 8.290 nan 0.000 0.543 136 T N -1.178 113.299 114.554 -0.128 0.000 2.951 136 T HA 0.087 4.437 4.350 -0.000 0.000 0.268 136 T C 2.146 176.799 174.700 -0.079 0.000 1.073 136 T CA 1.158 63.231 62.100 -0.046 0.000 1.134 136 T CB -0.040 68.763 68.868 -0.109 0.000 0.884 136 T HN 0.111 nan 8.240 nan 0.000 0.479 137 K N 1.045 121.373 120.400 -0.120 0.000 2.155 137 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 137 K C 2.258 178.797 176.600 -0.101 0.000 1.052 137 K CA 0.516 56.745 56.287 -0.097 0.000 0.948 137 K CB -0.525 31.923 32.500 -0.087 0.000 0.728 137 K HN 0.404 nan 8.250 nan 0.000 0.448 138 L N 0.652 121.790 121.223 -0.141 0.000 2.083 138 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 138 L C 2.543 179.321 176.870 -0.154 0.000 1.083 138 L CA 1.308 56.058 54.840 -0.151 0.000 0.752 138 L CB -0.554 41.369 42.059 -0.226 0.000 0.899 138 L HN 0.106 nan 8.230 nan 0.000 0.433 139 A N -0.726 121.991 122.820 -0.172 0.000 1.898 139 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 139 A C 2.367 179.882 177.584 -0.115 0.000 1.181 139 A CA 2.244 54.174 52.037 -0.179 0.000 0.620 139 A CB -0.879 18.021 19.000 -0.167 0.000 0.819 139 A HN 0.365 nan 8.150 nan 0.000 0.442 140 T N -0.512 113.990 114.554 -0.087 0.000 2.708 140 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 140 T C 2.149 176.804 174.700 -0.074 0.000 1.037 140 T CA 1.799 63.858 62.100 -0.069 0.000 1.146 140 T CB -0.238 68.597 68.868 -0.055 0.000 0.865 140 T HN 0.559 nan 8.240 nan 0.000 0.435 141 Q N 0.630 120.384 119.800 -0.077 0.000 2.079 141 Q HA 0.014 4.354 4.340 -0.000 0.000 0.200 141 Q C 2.080 178.020 176.000 -0.101 0.000 0.974 141 Q CA 1.462 57.221 55.803 -0.075 0.000 0.840 141 Q CB -0.418 28.284 28.738 -0.059 0.000 0.898 141 Q HN 0.382 nan 8.270 nan 0.000 0.430 142 M N -0.613 118.923 119.600 -0.107 0.000 2.447 142 M HA 0.117 4.597 4.480 -0.000 0.000 0.264 142 M C 1.761 177.978 176.300 -0.139 0.000 1.095 142 M CA 1.066 56.289 55.300 -0.128 0.000 1.125 142 M CB -0.059 32.484 32.600 -0.094 0.000 1.389 142 M HN 0.133 nan 8.290 nan 0.000 0.459 143 R N 1.040 121.472 120.500 -0.113 0.000 2.066 143 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 143 R C 1.948 178.187 176.300 -0.102 0.000 1.131 143 R CA 2.206 58.248 56.100 -0.096 0.000 0.955 143 R CB -0.506 29.747 30.300 -0.077 0.000 0.851 143 R HN 0.560 nan 8.270 nan 0.000 0.432 144 K N -0.491 119.847 120.400 -0.103 0.000 2.288 144 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 144 K C 1.694 178.210 176.600 -0.139 0.000 1.048 144 K CA 1.124 57.353 56.287 -0.097 0.000 0.956 144 K CB -0.144 32.310 32.500 -0.075 0.000 0.746 144 K HN 0.148 nan 8.250 nan 0.000 0.461 145 L N 1.200 122.294 121.223 -0.216 0.000 2.162 145 L HA 0.081 4.421 4.340 -0.000 0.000 0.205 145 L C 0.656 177.271 176.870 -0.425 0.000 1.086 145 L CA 1.291 55.899 54.840 -0.387 0.000 0.778 145 L CB 0.456 42.168 42.059 -0.578 0.000 0.928 145 L HN 0.381 nan 8.230 nan 0.000 0.446 146 T N -3.193 111.191 114.554 -0.283 0.000 3.041 146 T HA 0.230 4.580 4.350 -0.000 0.000 0.321 146 T C 0.810 175.467 174.700 -0.072 0.000 1.184 146 T CA 0.010 62.030 62.100 -0.133 0.000 1.050 146 T CB 1.221 70.073 68.868 -0.027 0.000 1.159 146 T HN 0.156 nan 8.240 nan 0.000 0.469 147 S N 3.645 119.319 115.700 -0.043 0.000 2.436 147 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 147 S C 0.907 175.497 174.600 -0.016 0.000 1.014 147 S CA 0.302 58.482 58.200 -0.033 0.000 0.950 147 S CB -0.319 62.864 63.200 -0.029 0.000 0.784 147 S HN 0.623 nan 8.310 nan 0.000 0.504 148 N N 1.644 120.345 118.700 0.003 0.000 2.663 148 N HA 0.452 5.192 4.740 -0.000 0.000 0.250 148 N C -1.198 174.332 175.510 0.033 0.000 1.129 148 N CA -0.375 52.687 53.050 0.019 0.000 0.995 148 N CB 0.153 38.658 38.487 0.031 0.000 1.324 148 N HN 0.438 nan 8.380 nan 0.000 0.512 149 L N 2.521 123.752 121.223 0.012 0.000 2.422 149 L HA 0.624 4.964 4.340 -0.000 0.000 0.264 149 L C -1.138 175.730 176.870 -0.003 0.000 0.984 149 L CA -0.535 54.310 54.840 0.008 0.000 0.819 149 L CB 1.747 43.789 42.059 -0.028 0.000 1.330 149 L HN 0.295 nan 8.230 nan 0.000 0.410 150 R N 5.015 125.519 120.500 0.007 0.000 2.574 150 R HA 0.671 5.011 4.340 -0.000 0.000 0.288 150 R C -1.534 174.745 176.300 -0.035 0.000 1.004 150 R CA -0.728 55.367 56.100 -0.010 0.000 0.895 150 R CB 2.450 32.761 30.300 0.018 0.000 1.191 150 R HN 0.731 nan 8.270 nan 0.000 0.444 151 I N 1.055 121.566 120.570 -0.098 0.000 2.647 151 I HA 0.750 4.920 4.170 -0.000 0.000 0.295 151 I C -0.726 175.368 176.117 -0.039 0.000 1.078 151 I CA -0.370 60.816 61.300 -0.191 0.000 1.048 151 I CB 2.261 39.910 38.000 -0.586 0.000 1.239 151 I HN 0.771 nan 8.210 nan 0.000 0.421 152 G N 5.148 114.043 108.800 0.158 0.000 2.687 152 G HA2 0.707 4.667 3.960 -0.000 0.000 0.291 152 G HA3 0.707 4.667 3.960 -0.000 0.000 0.291 152 G C -1.831 173.353 174.900 0.473 0.000 1.420 152 G CA -0.592 44.767 45.100 0.432 0.000 0.796 152 G HN 0.736 nan 8.290 nan 0.000 0.485 153 F N -1.678 118.317 119.950 0.075 0.000 2.693 153 F HA 0.862 5.389 4.527 -0.000 0.000 0.309 153 F C -0.105 175.551 175.800 -0.241 0.000 1.129 153 F CA -0.529 57.261 58.000 -0.348 0.000 0.948 153 F CB 1.458 40.470 39.000 0.020 0.000 1.315 153 F HN 1.010 nan 8.300 nan 0.000 0.447 154 G N 0.153 108.815 108.800 -0.230 0.000 2.949 154 G HA2 0.900 4.860 3.960 -0.000 0.000 0.285 154 G HA3 0.900 4.860 3.960 -0.000 0.000 0.285 154 G C -2.098 172.947 174.900 0.241 0.000 1.395 154 G CA -0.615 44.490 45.100 0.008 0.000 0.901 154 G HN 1.348 nan 8.290 nan 0.000 0.519 155 A N -1.148 121.825 122.820 0.255 0.000 2.532 155 A HA 0.961 5.281 4.320 -0.000 0.000 0.290 155 A C -1.228 176.747 177.584 0.652 0.000 1.143 155 A CA -0.697 51.546 52.037 0.343 0.000 0.728 155 A CB 1.477 20.638 19.000 0.268 0.000 1.317 155 A HN 1.845 nan 8.150 nan 0.000 0.414 156 F N -1.701 118.502 119.950 0.420 0.000 2.662 156 F HA 0.801 5.328 4.527 -0.000 0.000 0.312 156 F C -0.468 175.324 175.800 -0.013 0.000 1.113 156 F CA -0.765 57.445 58.000 0.349 0.000 0.951 156 F CB 0.891 40.102 39.000 0.352 0.000 1.344 156 F HN 0.363 nan 8.300 nan 0.000 0.462 157 V N -0.965 118.968 119.914 0.031 0.000 4.197 157 V HA 0.421 4.541 4.120 -0.000 0.000 0.176 157 V C -1.006 175.214 176.094 0.210 0.000 1.208 157 V CA 0.591 62.849 62.300 -0.070 0.000 1.306 157 V CB 0.707 32.301 31.823 -0.382 0.000 1.585 157 V HN 0.893 nan 8.190 nan 0.000 0.552 158 D N -1.119 119.369 120.400 0.146 0.000 2.764 158 D HA 0.233 4.873 4.640 -0.000 0.000 0.293 158 D C -1.512 174.874 176.300 0.144 0.000 1.287 158 D CA -0.600 53.505 54.000 0.174 0.000 0.768 158 D CB 1.484 42.351 40.800 0.111 0.000 1.288 158 D HN 0.069 nan 8.370 nan 0.000 0.426 159 K N 1.775 122.225 120.400 0.082 0.000 2.419 159 K HA 0.186 4.506 4.320 -0.000 0.000 0.282 159 K C -1.929 174.773 176.600 0.170 0.000 1.056 159 K CA -0.931 55.411 56.287 0.093 0.000 1.035 159 K CB 0.390 32.882 32.500 -0.013 0.000 0.921 159 K HN 0.096 nan 8.250 nan 0.000 0.472 160 P HA 0.006 nan 4.420 nan 0.000 0.241 160 P C -0.833 176.535 177.300 0.113 0.000 1.760 160 P CA 0.136 63.319 63.100 0.139 0.000 1.081 160 P CB 0.186 31.971 31.700 0.142 0.000 1.975 161 V N 1.147 121.146 119.914 0.141 0.000 3.000 161 V HA 0.313 4.433 4.120 -0.000 0.000 0.300 161 V C -0.443 175.662 176.094 0.019 0.000 1.251 161 V CA -0.725 61.620 62.300 0.076 0.000 0.972 161 V CB 2.331 34.194 31.823 0.066 0.000 1.065 161 V HN 0.254 nan 8.190 nan 0.000 0.431 162 S N 6.084 121.752 115.700 -0.053 0.000 2.558 162 S HA 0.331 4.801 4.470 -0.000 0.000 0.288 162 S C -1.441 172.990 174.600 -0.282 0.000 1.318 162 S CA 0.039 58.157 58.200 -0.137 0.000 1.056 162 S CB 1.132 64.275 63.200 -0.095 0.000 0.853 162 S HN 0.829 nan 8.310 nan 0.000 0.505 163 P HA 0.107 nan 4.420 nan 0.000 0.255 163 P C 0.377 177.506 177.300 -0.284 0.000 1.248 163 P CA 0.356 63.264 63.100 -0.319 0.000 0.807 163 P CB -0.101 31.427 31.700 -0.287 0.000 1.150 164 Y N -0.300 119.967 120.300 -0.055 0.000 2.181 164 Y HA 0.003 4.553 4.550 -0.000 0.000 0.288 164 Y C 1.883 177.709 175.900 -0.123 0.000 1.146 164 Y CA 0.219 58.293 58.100 -0.043 0.000 1.164 164 Y CB -0.331 38.153 38.460 0.040 0.000 0.982 164 Y HN -0.045 nan 8.280 nan 0.000 0.515 165 M N 0.035 119.653 119.600 0.029 0.000 2.264 165 M HA 0.257 4.737 4.480 -0.000 0.000 0.352 165 M C -1.480 174.764 176.300 -0.093 0.000 1.173 165 M CA -0.757 54.545 55.300 0.003 0.000 1.075 165 M CB 0.771 33.419 32.600 0.079 0.000 1.621 165 M HN 0.027 nan 8.290 nan 0.000 0.457 166 Y N 5.336 125.664 120.300 0.047 0.000 2.537 166 Y HA 0.147 4.697 4.550 -0.000 0.000 0.339 166 Y C 1.017 176.927 175.900 0.017 0.000 1.066 166 Y CA -0.081 58.035 58.100 0.027 0.000 1.357 166 Y CB 0.003 38.477 38.460 0.024 0.000 1.175 166 Y HN 0.621 nan 8.280 nan 0.000 0.525 167 I N -0.224 120.422 120.570 0.126 0.000 3.927 167 I HA 0.390 4.560 4.170 -0.000 0.000 0.332 167 I C -0.190 175.958 176.117 0.051 0.000 1.485 167 I CA -0.188 61.153 61.300 0.068 0.000 1.131 167 I CB 0.060 38.077 38.000 0.028 0.000 1.092 167 I HN 0.393 nan 8.210 nan 0.000 0.410 168 S N -0.077 115.668 115.700 0.075 0.000 2.537 168 S HA 0.712 5.182 4.470 -0.000 0.000 0.271 168 S C -2.967 171.651 174.600 0.030 0.000 1.148 168 S CA -0.893 57.327 58.200 0.033 0.000 0.868 168 S CB 1.570 64.790 63.200 0.033 0.000 1.115 168 S HN -0.036 nan 8.310 nan 0.000 0.461 169 P HA 0.412 nan 4.420 nan 0.000 0.286 169 P C -2.029 175.193 177.300 -0.130 0.000 1.293 169 P CA -1.409 61.638 63.100 -0.088 0.000 0.770 169 P CB -0.467 31.149 31.700 -0.140 0.000 1.206 170 P HA -0.184 nan 4.420 nan 0.000 0.217 170 P C 0.990 178.193 177.300 -0.162 0.000 1.148 170 P CA 1.504 64.537 63.100 -0.112 0.000 0.828 170 P CB -0.072 31.572 31.700 -0.093 0.000 0.783 171 E N -0.459 119.552 120.200 -0.315 0.000 2.204 171 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 171 E C 2.090 178.530 176.600 -0.266 0.000 0.990 171 E CA 1.283 57.440 56.400 -0.406 0.000 0.821 171 E CB -0.946 28.170 29.700 -0.974 0.000 0.750 171 E HN 0.189 nan 8.360 nan 0.000 0.477 172 A N 0.421 123.109 122.820 -0.220 0.000 2.015 172 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 172 A C 2.039 179.632 177.584 0.014 0.000 1.163 172 A CA 0.797 52.801 52.037 -0.054 0.000 0.646 172 A CB -0.462 18.532 19.000 -0.009 0.000 0.806 172 A HN 0.192 nan 8.150 nan 0.000 0.448 173 L N -1.322 119.901 121.223 0.000 0.000 2.093 173 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 173 L C 2.506 179.401 176.870 0.042 0.000 1.085 173 L CA 1.507 56.368 54.840 0.034 0.000 0.755 173 L CB -0.237 41.832 42.059 0.017 0.000 0.904 173 L HN 0.302 nan 8.230 nan 0.000 0.435 174 E N -0.333 119.878 120.200 0.019 0.000 2.340 174 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 174 E C 0.233 176.865 176.600 0.053 0.000 0.996 174 E CA 0.186 56.607 56.400 0.034 0.000 0.869 174 E CB 0.321 30.029 29.700 0.014 0.000 0.835 174 E HN 0.190 nan 8.360 nan 0.000 0.493 175 N N -0.511 118.220 118.700 0.051 0.000 2.675 175 N HA 0.209 4.949 4.740 -0.000 0.000 0.254 175 N C -2.521 173.032 175.510 0.071 0.000 1.224 175 N CA -1.823 51.273 53.050 0.077 0.000 0.777 175 N CB 1.350 39.901 38.487 0.107 0.000 1.256 175 N HN -0.238 nan 8.380 nan 0.000 0.531 176 P HA -0.059 nan 4.420 nan 0.000 0.220 176 P C 0.280 177.515 177.300 -0.108 0.000 1.144 176 P CA 1.033 64.142 63.100 0.016 0.000 0.800 176 P CB 0.188 31.936 31.700 0.081 0.000 0.772 177 c N -2.931 115.632 118.600 -0.063 0.000 2.559 177 c HA 0.170 4.740 4.570 -0.000 0.000 0.300 177 c C 2.130 176.180 174.090 -0.068 0.000 1.288 177 c CA -0.715 55.533 56.329 -0.135 0.000 1.699 177 c CB -2.589 39.865 42.510 -0.093 0.000 1.819 177 c HN 0.257 nan 8.230 nan 0.000 0.600 178 Y N 3.621 123.843 120.300 -0.129 0.000 2.097 178 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 178 Y C 2.243 178.083 175.900 -0.100 0.000 1.152 178 Y CA 2.439 60.485 58.100 -0.090 0.000 1.136 178 Y CB -0.187 38.231 38.460 -0.070 0.000 0.975 178 Y HN 0.478 nan 8.280 nan 0.000 0.498 179 D N -0.383 119.954 120.400 -0.106 0.000 2.348 179 D HA -0.172 4.468 4.640 -0.000 0.000 0.216 179 D C 1.426 177.605 176.300 -0.202 0.000 0.970 179 D CA 1.097 54.989 54.000 -0.180 0.000 0.889 179 D CB -0.575 40.177 40.800 -0.079 0.000 0.912 179 D HN 0.510 nan 8.370 nan 0.000 0.524 180 M N -0.082 119.399 119.600 -0.199 0.000 2.494 180 M HA 0.123 4.603 4.480 -0.000 0.000 0.232 180 M C 0.016 176.232 176.300 -0.141 0.000 1.137 180 M CA -0.009 55.196 55.300 -0.158 0.000 1.012 180 M CB 0.009 32.510 32.600 -0.165 0.000 1.567 180 M HN -0.175 nan 8.290 nan 0.000 0.486 181 K N 1.108 121.386 120.400 -0.204 0.000 3.069 181 K HA -0.172 4.148 4.320 -0.000 0.000 0.267 181 K C 0.161 176.699 176.600 -0.103 0.000 1.082 181 K CA 1.084 57.260 56.287 -0.186 0.000 0.782 181 K CB -2.429 29.984 32.500 -0.146 0.000 1.230 181 K HN 0.645 nan 8.250 nan 0.000 0.488 182 T N -3.984 110.522 114.554 -0.079 0.000 2.693 182 T HA 0.592 4.942 4.350 -0.000 0.000 0.278 182 T C -0.252 174.451 174.700 0.005 0.000 0.994 182 T CA -0.700 61.389 62.100 -0.018 0.000 1.033 182 T CB 2.560 71.439 68.868 0.019 0.000 1.342 182 T HN -0.035 nan 8.240 nan 0.000 0.538 183 T N 0.813 115.392 114.554 0.040 0.000 2.861 183 T HA 0.712 5.062 4.350 -0.000 0.000 0.287 183 T C -0.283 174.468 174.700 0.086 0.000 1.003 183 T CA -0.649 61.486 62.100 0.059 0.000 0.977 183 T CB 0.516 69.417 68.868 0.055 0.000 0.996 183 T HN 1.202 nan 8.240 nan 0.000 0.448 184 c N 1.724 120.379 118.600 0.093 0.000 3.285 184 c HA 0.809 5.379 4.570 -0.000 0.000 0.320 184 c C -0.254 173.904 174.090 0.114 0.000 1.411 184 c CA -1.424 54.977 56.329 0.120 0.000 1.429 184 c CB -0.175 42.435 42.510 0.166 0.000 1.812 184 c HN 0.879 nan 8.230 nan 0.000 0.454 185 L N 1.790 123.093 121.223 0.134 0.000 2.464 185 L HA 0.373 4.713 4.340 -0.000 0.000 0.264 185 L C -1.946 175.026 176.870 0.169 0.000 1.199 185 L CA -1.110 53.823 54.840 0.154 0.000 0.818 185 L CB 0.300 42.480 42.059 0.202 0.000 1.102 185 L HN 0.472 nan 8.230 nan 0.000 0.473 186 P HA 0.006 nan 4.420 nan 0.000 0.270 186 P C -0.507 176.946 177.300 0.254 0.000 1.223 186 P CA -0.148 63.062 63.100 0.185 0.000 0.785 186 P CB 0.493 32.292 31.700 0.166 0.000 0.923 187 M N 3.410 123.125 119.600 0.190 0.000 2.242 187 M HA 0.473 4.953 4.480 -0.000 0.000 0.344 187 M C -0.916 175.533 176.300 0.249 0.000 1.140 187 M CA 0.167 55.540 55.300 0.122 0.000 1.160 187 M CB -0.098 32.563 32.600 0.101 0.000 1.491 187 M HN 0.323 nan 8.290 nan 0.000 0.459 188 F N 1.349 121.402 119.950 0.172 0.000 2.654 188 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 188 F C 0.169 176.113 175.800 0.240 0.000 1.108 188 F CA -0.695 57.429 58.000 0.207 0.000 0.957 188 F CB 0.480 39.612 39.000 0.221 0.000 1.309 188 F HN 0.564 nan 8.300 nan 0.000 0.446 189 G N 0.475 109.560 108.800 0.475 0.000 2.547 189 G HA2 0.083 4.043 3.960 -0.000 0.000 0.214 189 G HA3 0.083 4.043 3.960 -0.000 0.000 0.214 189 G C -1.119 174.173 174.900 0.653 0.000 1.254 189 G CA 1.102 46.476 45.100 0.457 0.000 0.817 189 G HN 0.816 nan 8.290 nan 0.000 0.551 190 Y N 0.238 120.872 120.300 0.558 0.000 2.421 190 Y HA 0.664 5.214 4.550 -0.000 0.000 0.339 190 Y C -0.862 175.217 175.900 0.298 0.000 0.996 190 Y CA -1.610 56.785 58.100 0.491 0.000 1.046 190 Y CB 1.751 40.417 38.460 0.344 0.000 1.226 190 Y HN 0.070 nan 8.280 nan 0.000 0.445 191 K N 4.741 124.862 120.400 -0.466 0.000 2.413 191 K HA 0.252 4.572 4.320 -0.000 0.000 0.257 191 K C -1.776 174.322 176.600 -0.837 0.000 0.946 191 K CA -0.895 54.893 56.287 -0.833 0.000 0.823 191 K CB 0.712 32.606 32.500 -1.009 0.000 1.109 191 K HN 0.905 nan 8.250 nan 0.000 0.427 192 H N 3.448 122.025 119.070 -0.822 0.000 2.723 192 H HA 0.185 4.741 4.556 -0.000 0.000 0.294 192 H C 0.201 175.305 175.328 -0.374 0.000 1.079 192 H CA -0.173 55.618 56.048 -0.428 0.000 1.411 192 H CB 0.801 30.430 29.762 -0.221 0.000 1.439 192 H HN 0.364 nan 8.280 nan 0.000 0.474 193 V N 4.668 124.058 119.914 -0.873 0.000 2.521 193 V HA 0.078 4.198 4.120 -0.000 0.000 0.239 193 V C 0.003 175.586 176.094 -0.852 0.000 1.053 193 V CA 0.310 62.092 62.300 -0.863 0.000 1.073 193 V CB -0.083 31.058 31.823 -1.138 0.000 0.746 193 V HN 0.539 nan 8.190 nan 0.000 0.476 194 L N 0.407 121.058 121.223 -0.954 0.000 2.404 194 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 194 L C -0.095 176.667 176.870 -0.179 0.000 0.980 194 L CA 0.127 54.697 54.840 -0.449 0.000 0.836 194 L CB 1.597 43.541 42.059 -0.193 0.000 1.238 194 L HN 0.081 nan 8.230 nan 0.000 0.408 195 T N 5.000 119.548 114.554 -0.010 0.000 2.932 195 T HA 0.273 4.623 4.350 -0.000 0.000 0.312 195 T C 0.477 175.238 174.700 0.102 0.000 1.071 195 T CA -0.183 62.022 62.100 0.175 0.000 1.128 195 T CB 0.188 69.132 68.868 0.126 0.000 0.984 195 T HN 0.461 nan 8.240 nan 0.000 0.549 196 L N 2.943 124.190 121.223 0.041 0.000 2.660 196 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 196 L C 0.976 177.855 176.870 0.016 0.000 1.194 196 L CA 0.392 55.238 54.840 0.009 0.000 0.945 196 L CB -0.196 41.796 42.059 -0.111 0.000 1.212 196 L HN 0.662 nan 8.230 nan 0.000 0.490 197 T N 0.237 114.810 114.554 0.032 0.000 2.883 197 T HA 0.204 4.554 4.350 -0.000 0.000 0.301 197 T C 0.445 175.150 174.700 0.009 0.000 1.158 197 T CA -0.674 61.442 62.100 0.028 0.000 1.007 197 T CB 1.427 70.325 68.868 0.050 0.000 1.186 197 T HN 0.706 nan 8.240 nan 0.000 0.499 198 D N 1.854 122.259 120.400 0.008 0.000 2.347 198 D HA -0.042 4.598 4.640 -0.000 0.000 0.215 198 D C 0.457 176.757 176.300 0.001 0.000 0.976 198 D CA 0.427 54.425 54.000 -0.004 0.000 0.884 198 D CB -0.030 40.770 40.800 0.000 0.000 0.915 198 D HN 0.605 nan 8.370 nan 0.000 0.526 199 Q N 0.939 120.754 119.800 0.024 0.000 2.641 199 Q HA 0.172 4.512 4.340 -0.000 0.000 0.225 199 Q C 0.990 177.032 176.000 0.069 0.000 1.309 199 Q CA -0.357 55.470 55.803 0.040 0.000 0.935 199 Q CB 1.273 30.040 28.738 0.048 0.000 1.557 199 Q HN 0.048 nan 8.270 nan 0.000 0.563 200 V N 1.149 121.087 119.914 0.040 0.000 2.515 200 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 200 V C 2.395 178.564 176.094 0.125 0.000 1.058 200 V CA 2.324 64.661 62.300 0.061 0.000 1.064 200 V CB -0.684 31.133 31.823 -0.011 0.000 0.675 200 V HN 0.832 nan 8.190 nan 0.000 0.461 201 T N -1.086 113.511 114.554 0.071 0.000 2.788 201 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 201 T C 1.980 176.718 174.700 0.063 0.000 1.044 201 T CA 1.531 63.663 62.100 0.054 0.000 1.139 201 T CB -0.344 68.541 68.868 0.027 0.000 0.867 201 T HN 0.417 nan 8.240 nan 0.000 0.454 202 R N -0.357 120.192 120.500 0.082 0.000 2.090 202 R HA 0.021 4.361 4.340 -0.000 0.000 0.228 202 R C 2.256 178.627 176.300 0.118 0.000 1.110 202 R CA 1.149 57.297 56.100 0.080 0.000 0.973 202 R CB -0.481 29.866 30.300 0.078 0.000 0.869 202 R HN 0.494 nan 8.270 nan 0.000 0.440 203 F N 2.099 122.063 119.950 0.024 0.000 2.095 203 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 203 F C 1.740 177.517 175.800 -0.039 0.000 1.104 203 F CA 1.742 59.767 58.000 0.042 0.000 1.232 203 F CB -0.300 38.715 39.000 0.025 0.000 0.987 203 F HN 0.059 nan 8.300 nan 0.000 0.475 204 N N 0.816 119.515 118.700 -0.001 0.000 2.120 204 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 204 N C 1.768 177.151 175.510 -0.211 0.000 1.024 204 N CA 1.755 54.709 53.050 -0.159 0.000 0.852 204 N CB -0.567 37.908 38.487 -0.021 0.000 1.003 204 N HN 0.514 nan 8.380 nan 0.000 0.424 205 E N 0.721 120.855 120.200 -0.110 0.000 2.085 205 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 205 E C 1.641 178.173 176.600 -0.115 0.000 0.994 205 E CA 0.819 57.165 56.400 -0.090 0.000 0.801 205 E CB 0.050 29.727 29.700 -0.037 0.000 0.743 205 E HN 0.355 nan 8.360 nan 0.000 0.453 206 E N 0.367 120.500 120.200 -0.111 0.000 2.072 206 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 206 E C 2.345 178.831 176.600 -0.191 0.000 0.985 206 E CA 0.675 57.051 56.400 -0.040 0.000 0.801 206 E CB -0.146 29.651 29.700 0.162 0.000 0.750 206 E HN 0.127 nan 8.360 nan 0.000 0.452 207 V N 1.675 121.244 119.914 -0.575 0.000 2.343 207 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 207 V C 2.155 177.998 176.094 -0.418 0.000 1.051 207 V CA 1.748 63.564 62.300 -0.807 0.000 1.036 207 V CB -0.357 30.851 31.823 -1.025 0.000 0.654 207 V HN 0.205 nan 8.190 nan 0.000 0.451 208 K N -0.310 119.907 120.400 -0.306 0.000 2.365 208 K HA -0.086 4.234 4.320 -0.000 0.000 0.199 208 K C 2.019 178.544 176.600 -0.125 0.000 1.045 208 K CA 0.746 56.912 56.287 -0.202 0.000 0.962 208 K CB -0.091 32.310 32.500 -0.165 0.000 0.759 208 K HN 0.409 nan 8.250 nan 0.000 0.469 209 K N 0.442 120.779 120.400 -0.106 0.000 2.365 209 K HA 0.009 4.329 4.320 -0.000 0.000 0.197 209 K C 0.298 176.880 176.600 -0.031 0.000 1.042 209 K CA 0.349 56.606 56.287 -0.050 0.000 0.987 209 K CB 0.304 32.787 32.500 -0.028 0.000 0.779 209 K HN 0.061 nan 8.250 nan 0.000 0.484 210 Q N 1.213 120.983 119.800 -0.051 0.000 2.337 210 Q HA 0.057 4.397 4.340 -0.000 0.000 0.270 210 Q C 0.056 176.051 176.000 -0.009 0.000 1.002 210 Q CA 0.280 56.076 55.803 -0.013 0.000 0.888 210 Q CB 1.468 30.188 28.738 -0.030 0.000 1.222 210 Q HN 0.164 nan 8.270 nan 0.000 0.400 211 S N -0.610 115.107 115.700 0.028 0.000 2.632 211 S HA 0.715 5.185 4.470 -0.000 0.000 0.289 211 S C -0.024 174.611 174.600 0.058 0.000 1.115 211 S CA -0.911 57.308 58.200 0.032 0.000 0.889 211 S CB 1.191 64.417 63.200 0.042 0.000 1.116 211 S HN 0.421 nan 8.310 nan 0.000 0.486 212 V N -0.570 119.370 119.914 0.045 0.000 2.953 212 V HA 0.765 4.885 4.120 -0.000 0.000 0.304 212 V C 0.539 176.703 176.094 0.117 0.000 1.073 212 V CA -0.259 62.071 62.300 0.050 0.000 1.064 212 V CB 0.986 32.809 31.823 0.001 0.000 1.047 212 V HN 1.026 nan 8.190 nan 0.000 0.478 213 S N 1.346 117.106 115.700 0.100 0.000 2.702 213 S HA 0.712 5.182 4.470 -0.000 0.000 0.272 213 S C -0.230 174.468 174.600 0.165 0.000 1.068 213 S CA -0.923 57.347 58.200 0.117 0.000 0.964 213 S CB 1.175 64.392 63.200 0.029 0.000 1.307 213 S HN 1.044 nan 8.310 nan 0.000 0.567 214 R N 0.595 121.172 120.500 0.129 0.000 2.561 214 R HA 0.354 4.694 4.340 -0.000 0.000 0.266 214 R C -1.694 174.728 176.300 0.203 0.000 1.091 214 R CA -0.324 55.876 56.100 0.168 0.000 0.927 214 R CB 0.990 31.325 30.300 0.059 0.000 1.240 214 R HN 0.982 nan 8.270 nan 0.000 0.449 215 N N 0.507 119.337 118.700 0.217 0.000 3.102 215 N HA 0.361 5.101 4.740 -0.000 0.000 0.299 215 N C 0.040 175.634 175.510 0.141 0.000 1.482 215 N CA -0.999 52.157 53.050 0.177 0.000 0.785 215 N CB 1.645 40.206 38.487 0.122 0.000 1.680 215 N HN 0.458 nan 8.380 nan 0.000 0.594 216 R N -0.950 119.512 120.500 -0.064 0.000 2.105 216 R HA 0.056 4.396 4.340 -0.000 0.000 0.214 216 R C -0.642 175.683 176.300 0.043 0.000 1.091 216 R CA 0.761 56.776 56.100 -0.142 0.000 1.007 216 R CB -0.113 29.945 30.300 -0.404 0.000 0.912 216 R HN 0.828 nan 8.270 nan 0.000 0.450 217 D N -0.845 119.621 120.400 0.110 0.000 2.185 217 D HA 0.170 4.810 4.640 -0.000 0.000 0.247 217 D C 0.431 176.780 176.300 0.082 0.000 1.027 217 D CA -0.100 53.973 54.000 0.123 0.000 0.861 217 D CB 1.798 42.729 40.800 0.218 0.000 1.202 217 D HN 0.076 nan 8.370 nan 0.000 0.453 218 A N 2.673 125.517 122.820 0.040 0.000 1.892 218 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 218 A C -1.361 176.195 177.584 -0.047 0.000 1.188 218 A CA 0.903 52.948 52.037 0.013 0.000 0.631 218 A CB -1.823 17.180 19.000 0.004 0.000 0.822 218 A HN 0.579 nan 8.150 nan 0.000 0.447 219 P HA 0.213 nan 4.420 nan 0.000 0.268 219 P C -0.143 176.958 177.300 -0.332 0.000 1.205 219 P CA 0.358 63.216 63.100 -0.404 0.000 0.771 219 P CB 0.604 31.787 31.700 -0.861 0.000 0.858 220 E N 1.041 121.136 120.200 -0.175 0.000 2.334 220 E HA 0.467 4.817 4.350 -0.000 0.000 0.256 220 E C 0.615 177.277 176.600 0.104 0.000 0.958 220 E CA -0.904 55.548 56.400 0.086 0.000 0.821 220 E CB 1.003 30.862 29.700 0.265 0.000 1.269 220 E HN 0.417 nan 8.360 nan 0.000 0.413 221 G N -0.205 108.747 108.800 0.253 0.000 4.084 221 G HA2 0.273 4.233 3.960 -0.000 0.000 0.293 221 G HA3 0.273 4.233 3.960 -0.000 0.000 0.293 221 G C 0.833 175.771 174.900 0.063 0.000 1.303 221 G CA 0.127 45.393 45.100 0.277 0.000 1.289 221 G HN 0.443 nan 8.290 nan 0.000 0.609 222 G N 0.529 109.200 108.800 -0.215 0.000 2.443 222 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.219 222 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.219 222 G C 1.294 176.177 174.900 -0.029 0.000 1.131 222 G CA 0.416 45.124 45.100 -0.653 0.000 0.775 222 G HN 0.372 nan 8.290 nan 0.000 0.547 223 F N 1.614 121.454 119.950 -0.183 0.000 2.407 223 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 223 F C 2.147 177.872 175.800 -0.125 0.000 1.097 223 F CA -0.020 57.874 58.000 -0.176 0.000 1.422 223 F CB -0.357 38.565 39.000 -0.130 0.000 1.067 223 F HN 0.101 nan 8.300 nan 0.000 0.539 224 D N 0.099 120.582 120.400 0.139 0.000 2.117 224 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 224 D C 2.390 178.512 176.300 -0.295 0.000 0.987 224 D CA 1.425 55.397 54.000 -0.046 0.000 0.829 224 D CB -0.344 40.523 40.800 0.111 0.000 0.961 224 D HN 0.203 nan 8.370 nan 0.000 0.460 225 A N 0.669 123.344 122.820 -0.242 0.000 1.898 225 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 225 A C 2.395 179.744 177.584 -0.391 0.000 1.181 225 A CA 0.733 52.476 52.037 -0.490 0.000 0.620 225 A CB -0.643 18.259 19.000 -0.163 0.000 0.819 225 A HN 0.181 nan 8.150 nan 0.000 0.442 226 I N -1.288 119.168 120.570 -0.189 0.000 2.208 226 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 226 I C 2.664 178.660 176.117 -0.202 0.000 1.097 226 I CA 1.946 63.147 61.300 -0.166 0.000 1.363 226 I CB -0.273 37.549 38.000 -0.296 0.000 1.051 226 I HN 0.414 nan 8.210 nan 0.000 0.413 227 M N 0.514 119.975 119.600 -0.231 0.000 2.067 227 M HA -0.218 4.263 4.480 -0.000 0.000 0.260 227 M C 2.262 178.436 176.300 -0.210 0.000 1.069 227 M CA 1.882 57.060 55.300 -0.202 0.000 1.117 227 M CB -0.475 32.023 32.600 -0.169 0.000 1.334 227 M HN 0.070 nan 8.290 nan 0.000 0.407 228 Q N -0.190 119.417 119.800 -0.322 0.000 2.119 228 Q HA 0.005 4.345 4.340 -0.000 0.000 0.201 228 Q C 2.234 178.130 176.000 -0.174 0.000 0.972 228 Q CA 1.778 57.418 55.803 -0.272 0.000 0.847 228 Q CB -0.955 27.553 28.738 -0.383 0.000 0.903 228 Q HN 0.683 nan 8.270 nan 0.000 0.433 229 A N 0.459 123.151 122.820 -0.213 0.000 1.933 229 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 229 A C 2.296 179.951 177.584 0.118 0.000 1.175 229 A CA 1.928 53.945 52.037 -0.034 0.000 0.628 229 A CB -0.644 18.434 19.000 0.131 0.000 0.814 229 A HN 0.377 nan 8.150 nan 0.000 0.444 230 T N -0.391 114.162 114.554 -0.002 0.000 2.770 230 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 230 T C 1.871 176.529 174.700 -0.070 0.000 1.039 230 T CA 1.942 63.996 62.100 -0.077 0.000 1.142 230 T CB -0.490 68.285 68.868 -0.155 0.000 0.868 230 T HN 0.651 nan 8.240 nan 0.000 0.435 231 V N -1.408 118.466 119.914 -0.066 0.000 3.506 231 V HA 0.263 4.383 4.120 -0.000 0.000 0.263 231 V C 0.998 177.068 176.094 -0.041 0.000 1.203 231 V CA -0.318 61.943 62.300 -0.065 0.000 1.133 231 V CB -1.021 30.757 31.823 -0.074 0.000 0.802 231 V HN 0.355 nan 8.190 nan 0.000 0.459 232 c N 2.849 121.433 118.600 -0.026 0.000 2.262 232 c HA 0.360 4.930 4.570 -0.000 0.000 0.413 232 c C 1.504 175.576 174.090 -0.031 0.000 1.019 232 c CA -0.482 55.822 56.329 -0.043 0.000 1.320 232 c CB -1.612 40.861 42.510 -0.062 0.000 1.657 232 c HN 0.532 nan 8.230 nan 0.000 0.510 233 D N 1.084 121.488 120.400 0.006 0.000 2.084 233 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 233 D C 1.991 178.274 176.300 -0.028 0.000 0.990 233 D CA 1.367 55.406 54.000 0.064 0.000 0.826 233 D CB -0.016 40.807 40.800 0.037 0.000 0.971 233 D HN 0.681 nan 8.370 nan 0.000 0.453 234 E N 0.030 120.199 120.200 -0.053 0.000 2.152 234 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 234 E C 1.788 178.316 176.600 -0.120 0.000 0.983 234 E CA 0.596 56.956 56.400 -0.067 0.000 0.818 234 E CB 0.314 29.988 29.700 -0.043 0.000 0.758 234 E HN -0.029 nan 8.360 nan 0.000 0.467 235 K N 0.668 120.966 120.400 -0.169 0.000 1.984 235 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 235 K C 2.085 178.421 176.600 -0.440 0.000 1.046 235 K CA 0.854 56.976 56.287 -0.274 0.000 0.934 235 K CB -0.399 31.912 32.500 -0.314 0.000 0.717 235 K HN 0.211 nan 8.250 nan 0.000 0.438 236 I N -0.088 120.150 120.570 -0.553 0.000 2.252 236 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 236 I C 1.184 176.946 176.117 -0.592 0.000 1.102 236 I CA 1.507 62.361 61.300 -0.744 0.000 1.385 236 I CB -1.308 36.056 38.000 -1.061 0.000 1.064 236 I HN 0.468 nan 8.210 nan 0.000 0.414 237 G N 0.453 108.971 108.800 -0.471 0.000 2.270 237 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 237 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 237 G C -0.444 174.308 174.900 -0.246 0.000 1.079 237 G CA -0.509 44.431 45.100 -0.267 0.000 0.807 237 G HN 0.284 nan 8.290 nan 0.000 0.492 238 W N 0.420 121.642 121.300 -0.130 0.000 2.251 238 W HA 0.562 5.222 4.660 -0.000 0.000 0.327 238 W C 1.235 177.733 176.519 -0.036 0.000 1.361 238 W CA -0.655 56.594 57.345 -0.160 0.000 1.234 238 W CB 0.529 29.712 29.460 -0.462 0.000 1.212 238 W HN 0.184 nan 8.180 nan 0.000 0.557 239 R N 2.635 123.344 120.500 0.349 0.000 2.404 239 R HA 0.126 4.466 4.340 -0.000 0.000 0.291 239 R C 1.050 177.548 176.300 0.329 0.000 1.025 239 R CA -0.829 55.426 56.100 0.258 0.000 0.991 239 R CB 0.705 31.118 30.300 0.189 0.000 1.053 239 R HN 0.516 nan 8.270 nan 0.000 0.479 240 N N 1.812 120.624 118.700 0.186 0.000 2.104 240 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 240 N C 0.484 176.053 175.510 0.099 0.000 1.024 240 N CA 1.534 54.671 53.050 0.146 0.000 0.853 240 N CB 0.022 38.556 38.487 0.079 0.000 1.008 240 N HN 0.541 nan 8.380 nan 0.000 0.424 241 D N 0.629 121.070 120.400 0.068 0.000 2.234 241 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 241 D C 0.761 177.035 176.300 -0.044 0.000 0.962 241 D CA 0.275 54.281 54.000 0.009 0.000 0.855 241 D CB -0.226 40.582 40.800 0.014 0.000 0.951 241 D HN 0.196 nan 8.370 nan 0.000 0.500 242 A N 0.211 123.025 122.820 -0.010 0.000 2.366 242 A HA 0.337 4.657 4.320 -0.000 0.000 0.249 242 A C 0.477 177.823 177.584 -0.397 0.000 1.084 242 A CA -0.182 51.815 52.037 -0.067 0.000 0.794 242 A CB 0.478 19.553 19.000 0.126 0.000 1.034 242 A HN 0.039 nan 8.150 nan 0.000 0.491 243 S N 0.261 115.806 115.700 -0.258 0.000 2.452 243 S HA 0.381 4.851 4.470 -0.000 0.000 0.284 243 S C -0.462 174.029 174.600 -0.181 0.000 1.171 243 S CA -0.438 57.572 58.200 -0.316 0.000 1.064 243 S CB -0.392 62.704 63.200 -0.172 0.000 0.967 243 S HN 0.678 nan 8.310 nan 0.000 0.484 244 H N 4.109 123.166 119.070 -0.022 0.000 2.517 244 H HA 0.493 5.049 4.556 -0.000 0.000 0.317 244 H C -0.449 174.864 175.328 -0.026 0.000 1.080 244 H CA -0.684 55.348 56.048 -0.027 0.000 1.301 244 H CB 0.795 30.289 29.762 -0.446 0.000 1.425 244 H HN 0.375 nan 8.280 nan 0.000 0.471 245 L N 3.983 125.374 121.223 0.280 0.000 2.362 245 L HA 0.331 4.671 4.340 -0.000 0.000 0.275 245 L C -1.041 176.039 176.870 0.350 0.000 0.998 245 L CA -0.992 53.976 54.840 0.213 0.000 0.820 245 L CB 1.909 44.078 42.059 0.184 0.000 1.270 245 L HN 0.382 nan 8.230 nan 0.000 0.415 246 L N 4.526 125.896 121.223 0.245 0.000 2.353 246 L HA 0.477 4.817 4.340 -0.000 0.000 0.270 246 L C -0.679 176.342 176.870 0.251 0.000 1.003 246 L CA -0.277 54.766 54.840 0.339 0.000 0.862 246 L CB 1.602 43.813 42.059 0.253 0.000 1.221 246 L HN 0.254 nan 8.230 nan 0.000 0.430 247 V N 5.656 125.768 119.914 0.329 0.000 2.406 247 V HA 0.318 4.438 4.120 -0.000 0.000 0.272 247 V C -0.394 175.903 176.094 0.339 0.000 1.043 247 V CA -0.254 62.241 62.300 0.325 0.000 0.915 247 V CB 0.986 33.054 31.823 0.408 0.000 0.988 247 V HN 0.614 nan 8.190 nan 0.000 0.466 248 F N 5.225 125.250 119.950 0.125 0.000 2.449 248 F HA 0.650 5.177 4.527 -0.000 0.000 0.342 248 F C 0.365 176.245 175.800 0.132 0.000 1.127 248 F CA -0.301 57.777 58.000 0.130 0.000 0.975 248 F CB 1.629 40.714 39.000 0.142 0.000 1.146 248 F HN 0.562 nan 8.300 nan 0.000 0.444 249 T N 2.286 116.584 114.554 -0.426 0.000 2.855 249 T HA 0.742 5.092 4.350 -0.000 0.000 0.281 249 T C -0.452 173.979 174.700 -0.448 0.000 1.007 249 T CA -0.583 61.326 62.100 -0.318 0.000 1.009 249 T CB 1.763 70.475 68.868 -0.260 0.000 0.983 249 T HN 0.796 nan 8.240 nan 0.000 0.455 250 T N 0.608 115.023 114.554 -0.231 0.000 2.775 250 T HA 0.402 4.752 4.350 -0.000 0.000 0.320 250 T C -1.229 173.458 174.700 -0.022 0.000 1.597 250 T CA -0.390 61.641 62.100 -0.115 0.000 1.022 250 T CB 1.642 70.518 68.868 0.013 0.000 1.485 250 T HN 0.798 nan 8.240 nan 0.000 0.494 251 D N 0.641 121.054 120.400 0.021 0.000 2.479 251 D HA 0.541 5.181 4.640 -0.000 0.000 0.218 251 D C 0.176 176.534 176.300 0.097 0.000 1.177 251 D CA -0.076 53.955 54.000 0.051 0.000 0.830 251 D CB 0.463 41.275 40.800 0.020 0.000 1.014 251 D HN 0.701 nan 8.370 nan 0.000 0.503 252 A N 0.440 123.349 122.820 0.148 0.000 2.593 252 A HA 0.538 4.858 4.320 -0.000 0.000 0.290 252 A C -0.318 177.400 177.584 0.222 0.000 1.126 252 A CA -1.009 51.114 52.037 0.143 0.000 0.695 252 A CB 1.556 20.605 19.000 0.081 0.000 1.290 252 A HN 0.117 nan 8.150 nan 0.000 0.414 253 K N -0.044 120.409 120.400 0.089 0.000 2.234 253 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 253 K C -0.203 176.351 176.600 -0.076 0.000 1.011 253 K CA 0.244 56.523 56.287 -0.014 0.000 0.889 253 K CB 0.350 32.785 32.500 -0.109 0.000 1.011 253 K HN 0.547 nan 8.250 nan 0.000 0.505 254 T N -0.221 114.190 114.554 -0.237 0.000 2.908 254 T HA 0.197 4.547 4.350 -0.000 0.000 0.290 254 T C -0.764 173.550 174.700 -0.642 0.000 1.034 254 T CA -0.729 61.092 62.100 -0.465 0.000 1.010 254 T CB 0.717 69.093 68.868 -0.820 0.000 1.068 254 T HN 0.513 nan 8.240 nan 0.000 0.481 255 H N 2.696 121.370 119.070 -0.660 0.000 2.690 255 H HA 0.491 5.047 4.556 -0.000 0.000 0.365 255 H C 0.463 175.322 175.328 -0.781 0.000 1.142 255 H CA 0.160 55.709 56.048 -0.832 0.000 1.417 255 H CB 0.662 29.479 29.762 -1.576 0.000 1.446 255 H HN 0.629 nan 8.280 nan 0.000 0.599 256 I N -1.469 118.897 120.570 -0.340 0.000 3.239 256 I HA 0.655 4.825 4.170 -0.000 0.000 0.314 256 I C -0.074 176.084 176.117 0.067 0.000 1.126 256 I CA -1.617 59.625 61.300 -0.096 0.000 0.973 256 I CB 1.507 39.480 38.000 -0.045 0.000 1.252 256 I HN 0.470 nan 8.210 nan 0.000 0.463 257 A N 2.325 125.232 122.820 0.145 0.000 2.561 257 A HA 0.387 4.707 4.320 -0.000 0.000 0.234 257 A C 0.830 178.497 177.584 0.139 0.000 1.055 257 A CA 0.423 52.561 52.037 0.168 0.000 0.756 257 A CB -0.391 18.682 19.000 0.122 0.000 0.986 257 A HN 1.100 nan 8.150 nan 0.000 0.505 258 L N -0.123 121.192 121.223 0.154 0.000 4.800 258 L HA -0.265 4.075 4.340 -0.000 0.000 0.400 258 L C 0.816 177.772 176.870 0.143 0.000 0.857 258 L CA 0.946 55.859 54.840 0.122 0.000 1.908 258 L CB -1.567 40.543 42.059 0.085 0.000 1.598 258 L HN 0.733 nan 8.230 nan 0.000 0.593 259 D N 0.629 121.144 120.400 0.192 0.000 2.219 259 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 259 D C 1.977 178.445 176.300 0.281 0.000 0.970 259 D CA 1.473 55.596 54.000 0.205 0.000 0.851 259 D CB -0.141 40.730 40.800 0.118 0.000 0.943 259 D HN 0.548 nan 8.370 nan 0.000 0.488 260 G N 0.353 109.349 108.800 0.326 0.000 2.498 260 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 260 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 260 G C 1.599 176.576 174.900 0.127 0.000 1.119 260 G CA 0.228 45.455 45.100 0.212 0.000 0.766 260 G HN 0.226 nan 8.290 nan 0.000 0.552 261 R N -0.598 119.966 120.500 0.106 0.000 2.189 261 R HA 0.064 4.404 4.340 -0.000 0.000 0.223 261 R C 2.013 178.333 176.300 0.033 0.000 1.092 261 R CA 0.506 56.639 56.100 0.056 0.000 0.989 261 R CB -0.196 30.135 30.300 0.051 0.000 0.876 261 R HN 0.343 nan 8.270 nan 0.000 0.457 262 L N -0.236 121.017 121.223 0.049 0.000 2.275 262 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 262 L C 1.864 178.658 176.870 -0.127 0.000 1.119 262 L CA 1.387 56.212 54.840 -0.027 0.000 0.790 262 L CB -0.072 41.980 42.059 -0.012 0.000 0.919 262 L HN 0.168 nan 8.230 nan 0.000 0.443 263 A N -1.135 121.634 122.820 -0.085 0.000 2.423 263 A HA 0.495 4.815 4.320 -0.000 0.000 0.246 263 A C 1.632 179.186 177.584 -0.050 0.000 1.278 263 A CA 0.430 52.397 52.037 -0.117 0.000 0.903 263 A CB -0.515 18.483 19.000 -0.004 0.000 0.997 263 A HN 0.404 nan 8.150 nan 0.000 0.510 264 G N -0.349 108.432 108.800 -0.032 0.000 2.153 264 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 264 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 264 G C 0.015 174.906 174.900 -0.016 0.000 0.994 264 G CA 0.468 45.554 45.100 -0.023 0.000 0.698 264 G HN 0.524 nan 8.290 nan 0.000 0.521 265 I N 0.850 121.416 120.570 -0.006 0.000 2.312 265 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 265 I C 1.411 177.527 176.117 -0.001 0.000 1.008 265 I CA -0.511 60.779 61.300 -0.017 0.000 1.226 265 I CB 1.606 39.582 38.000 -0.041 0.000 1.371 265 I HN 0.109 nan 8.210 nan 0.000 0.468 266 V N 1.517 121.428 119.914 -0.004 0.000 3.502 266 V HA 0.190 4.310 4.120 -0.000 0.000 0.288 266 V C 0.695 176.793 176.094 0.007 0.000 1.461 266 V CA -0.174 62.131 62.300 0.008 0.000 1.029 266 V CB -0.073 31.755 31.823 0.008 0.000 0.843 266 V HN 0.783 nan 8.190 nan 0.000 0.438 267 Q N 2.614 122.411 119.800 -0.006 0.000 2.271 267 Q HA 0.272 4.612 4.340 -0.000 0.000 0.273 267 Q C -2.388 173.616 176.000 0.007 0.000 1.051 267 Q CA -1.705 54.096 55.803 -0.004 0.000 0.901 267 Q CB 1.064 29.789 28.738 -0.021 0.000 1.174 267 Q HN 0.351 nan 8.270 nan 0.000 0.385 268 P HA -0.071 nan 4.420 nan 0.000 0.269 268 P C -0.610 176.715 177.300 0.041 0.000 1.209 268 P CA -0.131 62.990 63.100 0.034 0.000 0.776 268 P CB 0.446 32.166 31.700 0.033 0.000 0.876 269 N N 2.677 121.410 118.700 0.056 0.000 2.447 269 N HA -0.078 4.662 4.740 -0.000 0.000 0.263 269 N C 0.603 176.157 175.510 0.073 0.000 1.226 269 N CA 0.271 53.366 53.050 0.074 0.000 0.906 269 N CB 0.416 38.954 38.487 0.084 0.000 1.060 269 N HN 0.401 nan 8.380 nan 0.000 0.468 270 D N 2.657 123.118 120.400 0.101 0.000 2.349 270 D HA 0.063 4.703 4.640 -0.000 0.000 0.215 270 D C 1.214 177.564 176.300 0.084 0.000 1.016 270 D CA 0.779 54.838 54.000 0.099 0.000 0.870 270 D CB -0.255 40.629 40.800 0.139 0.000 0.917 270 D HN 0.721 nan 8.370 nan 0.000 0.524 271 G N -0.116 108.735 108.800 0.085 0.000 2.179 271 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 271 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 271 G C 0.191 175.101 174.900 0.016 0.000 0.977 271 G CA 0.411 45.531 45.100 0.033 0.000 0.641 271 G HN 0.505 nan 8.290 nan 0.000 0.533 272 Q N -0.713 119.112 119.800 0.042 0.000 2.256 272 Q HA 0.535 4.875 4.340 -0.000 0.000 0.232 272 Q C 0.602 176.502 176.000 -0.167 0.000 0.965 272 Q CA -0.266 55.489 55.803 -0.081 0.000 0.908 272 Q CB 1.715 30.374 28.738 -0.132 0.000 1.209 272 Q HN 0.441 nan 8.270 nan 0.000 0.489 273 c N 1.730 120.185 118.600 -0.242 0.000 2.527 273 c HA 0.190 4.760 4.570 -0.000 0.000 0.396 273 c C 0.154 174.033 174.090 -0.351 0.000 1.289 273 c CA -0.105 56.118 56.329 -0.176 0.000 2.047 273 c CB -0.666 41.784 42.510 -0.101 0.000 2.568 273 c HN 0.801 nan 8.230 nan 0.000 0.573 274 H N 3.604 122.787 119.070 0.188 0.000 2.777 274 H HA 0.142 4.698 4.556 -0.000 0.000 0.244 274 H C 1.152 176.634 175.328 0.258 0.000 1.185 274 H CA 0.074 56.252 56.048 0.217 0.000 0.945 274 H CB 0.275 30.195 29.762 0.263 0.000 1.994 274 H HN 0.545 nan 8.280 nan 0.000 0.638 275 V N 0.021 120.109 119.914 0.289 0.000 2.249 275 V HA 0.071 4.191 4.120 -0.000 0.000 0.239 275 V C 1.848 178.040 176.094 0.163 0.000 1.038 275 V CA 1.723 64.178 62.300 0.259 0.000 1.005 275 V CB -0.458 31.483 31.823 0.196 0.000 0.646 275 V HN 0.759 nan 8.190 nan 0.000 0.455 276 G N -0.288 108.568 108.800 0.094 0.000 2.509 276 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.259 276 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.259 276 G C 1.087 176.022 174.900 0.058 0.000 1.169 276 G CA 0.691 45.830 45.100 0.065 0.000 0.953 276 G HN 0.528 nan 8.290 nan 0.000 0.563 277 S N 0.373 116.107 115.700 0.056 0.000 2.345 277 S HA -0.079 4.391 4.470 -0.000 0.000 0.219 277 S C 1.920 176.554 174.600 0.057 0.000 1.031 277 S CA 1.999 60.225 58.200 0.044 0.000 0.984 277 S CB -0.414 62.805 63.200 0.032 0.000 0.874 277 S HN 0.968 nan 8.310 nan 0.000 0.451 278 D N 0.638 121.084 120.400 0.076 0.000 2.349 278 D HA 0.018 4.658 4.640 -0.000 0.000 0.224 278 D C -0.038 176.376 176.300 0.190 0.000 1.029 278 D CA 0.205 54.268 54.000 0.104 0.000 0.879 278 D CB -0.840 40.000 40.800 0.067 0.000 0.906 278 D HN 0.354 nan 8.370 nan 0.000 0.528 279 N N -0.045 118.732 118.700 0.128 0.000 2.741 279 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 279 N C -1.120 174.357 175.510 -0.055 0.000 1.115 279 N CA 0.705 53.789 53.050 0.057 0.000 0.724 279 N CB -2.138 36.349 38.487 0.000 0.000 1.090 279 N HN 0.549 nan 8.380 nan 0.000 0.558 280 H N -0.892 118.191 119.070 0.020 0.000 2.572 280 H HA 0.328 4.884 4.556 -0.000 0.000 0.359 280 H C -0.428 175.024 175.328 0.207 0.000 1.134 280 H CA -0.610 55.475 56.048 0.062 0.000 1.187 280 H CB 0.685 30.475 29.762 0.047 0.000 1.597 280 H HN 0.096 nan 8.280 nan 0.000 0.524 281 Y N 2.681 123.134 120.300 0.255 0.000 2.674 281 Y HA 0.027 4.577 4.550 -0.000 0.000 0.354 281 Y C 1.041 177.073 175.900 0.220 0.000 1.089 281 Y CA -0.477 57.799 58.100 0.294 0.000 1.444 281 Y CB 0.107 38.801 38.460 0.390 0.000 1.187 281 Y HN 0.697 nan 8.280 nan 0.000 0.523 282 S N 3.197 118.918 115.700 0.035 0.000 2.527 282 S HA 0.034 4.504 4.470 -0.000 0.000 0.222 282 S C 1.720 176.128 174.600 -0.320 0.000 0.985 282 S CA 0.319 58.467 58.200 -0.087 0.000 0.921 282 S CB -0.130 63.080 63.200 0.018 0.000 0.772 282 S HN 0.682 nan 8.310 nan 0.000 0.529 283 A N 1.214 123.618 122.820 -0.693 0.000 2.251 283 A HA 0.333 4.653 4.320 -0.000 0.000 0.209 283 A C 2.079 179.188 177.584 -0.790 0.000 1.187 283 A CA 0.695 52.291 52.037 -0.735 0.000 0.823 283 A CB -0.839 17.742 19.000 -0.698 0.000 0.846 283 A HN 0.495 nan 8.150 nan 0.000 0.486 284 S N 0.394 115.534 115.700 -0.935 0.000 2.387 284 S HA -0.179 4.291 4.470 -0.000 0.000 0.230 284 S C 1.998 176.471 174.600 -0.210 0.000 1.035 284 S CA 2.452 60.391 58.200 -0.435 0.000 1.014 284 S CB -0.343 62.805 63.200 -0.087 0.000 0.836 284 S HN 0.826 nan 8.310 nan 0.000 0.466 285 T N -2.274 112.171 114.554 -0.182 0.000 3.069 285 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 285 T C 1.248 175.881 174.700 -0.111 0.000 1.053 285 T CA 0.831 62.870 62.100 -0.102 0.000 0.964 285 T CB 0.225 69.059 68.868 -0.056 0.000 1.005 285 T HN 0.473 nan 8.240 nan 0.000 0.532 286 T N -1.756 112.704 114.554 -0.158 0.000 2.975 286 T HA 0.479 4.829 4.350 -0.000 0.000 0.261 286 T C 0.114 174.739 174.700 -0.125 0.000 0.984 286 T CA -0.549 61.473 62.100 -0.130 0.000 0.911 286 T CB 0.047 68.832 68.868 -0.138 0.000 1.127 286 T HN 0.367 nan 8.240 nan 0.000 0.514 287 M N 1.975 121.486 119.600 -0.149 0.000 2.464 287 M HA 0.499 4.979 4.480 -0.000 0.000 0.308 287 M C -1.510 174.729 176.300 -0.103 0.000 1.127 287 M CA -0.755 54.485 55.300 -0.100 0.000 0.913 287 M CB 2.190 34.739 32.600 -0.086 0.000 1.689 287 M HN -0.088 nan 8.290 nan 0.000 0.445 288 D N 1.729 122.093 120.400 -0.060 0.000 2.371 288 D HA 0.121 4.761 4.640 -0.000 0.000 0.242 288 D C -1.038 175.224 176.300 -0.063 0.000 1.218 288 D CA 0.439 54.394 54.000 -0.076 0.000 0.945 288 D CB 0.540 41.358 40.800 0.029 0.000 1.137 288 D HN 0.405 nan 8.370 nan 0.000 0.464 289 Y N 0.568 120.902 120.300 0.057 0.000 2.550 289 Y HA 0.156 4.706 4.550 -0.000 0.000 0.343 289 Y C -1.272 174.675 175.900 0.078 0.000 1.245 289 Y CA -1.039 57.104 58.100 0.072 0.000 1.462 289 Y CB -0.267 38.222 38.460 0.049 0.000 1.340 289 Y HN 0.238 nan 8.280 nan 0.000 0.604 290 P HA 0.126 nan 4.420 nan 0.000 0.276 290 P C -0.903 176.482 177.300 0.142 0.000 1.244 290 P CA -0.606 62.577 63.100 0.139 0.000 0.801 290 P CB 1.235 32.975 31.700 0.068 0.000 1.006 291 S N 0.839 116.588 115.700 0.080 0.000 2.652 291 S HA 0.276 4.746 4.470 -0.000 0.000 0.270 291 S C 1.602 176.209 174.600 0.012 0.000 1.243 291 S CA -0.806 57.433 58.200 0.065 0.000 0.999 291 S CB 0.202 63.431 63.200 0.050 0.000 0.973 291 S HN 0.336 nan 8.310 nan 0.000 0.544 292 L N 1.126 122.355 121.223 0.010 0.000 2.042 292 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 292 L C 2.832 179.671 176.870 -0.050 0.000 1.076 292 L CA 1.547 56.359 54.840 -0.045 0.000 0.749 292 L CB -1.343 40.722 42.059 0.010 0.000 0.893 292 L HN 0.988 nan 8.230 nan 0.000 0.432 293 G N 0.205 108.994 108.800 -0.018 0.000 2.440 293 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 293 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 293 G C 1.583 176.461 174.900 -0.036 0.000 1.154 293 G CA 0.733 45.821 45.100 -0.021 0.000 0.767 293 G HN 0.215 nan 8.290 nan 0.000 0.552 294 L N 0.234 121.437 121.223 -0.033 0.000 2.093 294 L HA 0.167 4.507 4.340 -0.000 0.000 0.208 294 L C 2.881 179.707 176.870 -0.074 0.000 1.085 294 L CA 1.408 56.225 54.840 -0.039 0.000 0.755 294 L CB -0.293 41.756 42.059 -0.016 0.000 0.904 294 L HN 0.234 nan 8.230 nan 0.000 0.435 295 M N -1.568 117.967 119.600 -0.109 0.000 2.086 295 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 295 M C 2.035 178.243 176.300 -0.153 0.000 1.067 295 M CA 2.298 57.495 55.300 -0.171 0.000 1.116 295 M CB -0.741 31.690 32.600 -0.282 0.000 1.348 295 M HN 0.215 nan 8.290 nan 0.000 0.407 296 T N -0.155 114.326 114.554 -0.122 0.000 2.746 296 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 296 T C 1.647 176.294 174.700 -0.089 0.000 1.039 296 T CA 1.576 63.615 62.100 -0.101 0.000 1.142 296 T CB -0.329 68.499 68.868 -0.067 0.000 0.866 296 T HN 0.481 nan 8.240 nan 0.000 0.444 297 E N 0.716 120.871 120.200 -0.075 0.000 2.058 297 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 297 E C 2.063 178.615 176.600 -0.081 0.000 0.997 297 E CA 1.018 57.378 56.400 -0.066 0.000 0.801 297 E CB 0.107 29.777 29.700 -0.050 0.000 0.746 297 E HN 0.211 nan 8.360 nan 0.000 0.450 298 K N 0.310 120.653 120.400 -0.095 0.000 2.116 298 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 298 K C 2.349 178.864 176.600 -0.142 0.000 1.052 298 K CA 0.462 56.683 56.287 -0.110 0.000 0.952 298 K CB -0.359 32.075 32.500 -0.110 0.000 0.729 298 K HN 0.253 nan 8.250 nan 0.000 0.446 299 L N 0.907 122.037 121.223 -0.155 0.000 2.042 299 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 299 L C 2.680 179.458 176.870 -0.154 0.000 1.076 299 L CA 1.254 55.987 54.840 -0.178 0.000 0.749 299 L CB -0.476 41.474 42.059 -0.181 0.000 0.893 299 L HN 0.158 nan 8.230 nan 0.000 0.432 300 S N -0.874 114.754 115.700 -0.121 0.000 2.368 300 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 300 S C 1.987 176.530 174.600 -0.094 0.000 1.029 300 S CA 1.479 59.621 58.200 -0.098 0.000 0.988 300 S CB -0.090 63.064 63.200 -0.077 0.000 0.838 300 S HN 0.456 nan 8.310 nan 0.000 0.462 301 Q N -0.025 119.719 119.800 -0.095 0.000 2.079 301 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 301 Q C 1.210 177.150 176.000 -0.100 0.000 0.974 301 Q CA 1.103 56.855 55.803 -0.085 0.000 0.840 301 Q CB -0.001 28.691 28.738 -0.078 0.000 0.898 301 Q HN 0.270 nan 8.270 nan 0.000 0.430 302 K N 0.610 120.925 120.400 -0.142 0.000 2.404 302 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 302 K C 0.044 176.536 176.600 -0.180 0.000 1.023 302 K CA 0.140 56.312 56.287 -0.192 0.000 1.094 302 K CB -0.019 32.306 32.500 -0.293 0.000 0.841 302 K HN 0.265 nan 8.250 nan 0.000 0.523 303 N N 1.149 119.772 118.700 -0.130 0.000 2.727 303 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 303 N C -1.290 174.164 175.510 -0.094 0.000 1.040 303 N CA 0.363 53.359 53.050 -0.089 0.000 0.712 303 N CB -1.309 37.151 38.487 -0.044 0.000 0.912 303 N HN 0.242 nan 8.380 nan 0.000 0.545 304 I N 0.215 120.667 120.570 -0.196 0.000 2.474 304 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 304 I C -0.177 175.832 176.117 -0.180 0.000 1.005 304 I CA -0.947 60.197 61.300 -0.260 0.000 1.113 304 I CB 1.674 39.398 38.000 -0.460 0.000 1.289 304 I HN 0.091 nan 8.210 nan 0.000 0.436 305 N N 5.898 124.520 118.700 -0.131 0.000 2.422 305 N HA 0.331 5.071 4.740 -0.000 0.000 0.266 305 N C -0.873 174.573 175.510 -0.108 0.000 1.007 305 N CA -0.533 52.454 53.050 -0.104 0.000 0.941 305 N CB 2.123 40.572 38.487 -0.063 0.000 1.115 305 N HN 0.349 nan 8.380 nan 0.000 0.492 306 L N 3.677 124.793 121.223 -0.178 0.000 2.305 306 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 306 L C -0.519 176.172 176.870 -0.298 0.000 1.085 306 L CA -0.099 54.575 54.840 -0.276 0.000 0.813 306 L CB 0.399 42.182 42.059 -0.460 0.000 1.157 306 L HN 0.431 nan 8.230 nan 0.000 0.436 307 I N 5.518 125.957 120.570 -0.218 0.000 2.410 307 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 307 I C -1.029 175.050 176.117 -0.063 0.000 1.009 307 I CA -0.500 60.733 61.300 -0.112 0.000 1.111 307 I CB 1.201 39.225 38.000 0.040 0.000 1.262 307 I HN 0.391 nan 8.210 nan 0.000 0.443 308 F N 5.001 125.040 119.950 0.147 0.000 2.413 308 F HA 0.381 4.908 4.527 -0.000 0.000 0.359 308 F C 0.846 176.725 175.800 0.132 0.000 1.122 308 F CA -0.606 57.492 58.000 0.163 0.000 1.160 308 F CB 1.085 40.164 39.000 0.132 0.000 1.146 308 F HN 0.454 nan 8.300 nan 0.000 0.514 309 A N 4.814 127.820 122.820 0.310 0.000 2.969 309 A HA 0.604 4.924 4.320 -0.000 0.000 0.328 309 A C -0.392 177.265 177.584 0.121 0.000 1.355 309 A CA -0.503 51.652 52.037 0.196 0.000 1.018 309 A CB -0.457 18.658 19.000 0.191 0.000 1.159 309 A HN 0.597 nan 8.150 nan 0.000 0.505 310 V N 0.036 120.013 119.914 0.105 0.000 2.850 310 V HA 0.858 4.978 4.120 -0.000 0.000 0.315 310 V C 0.394 176.536 176.094 0.080 0.000 1.064 310 V CA -0.123 62.202 62.300 0.042 0.000 0.979 310 V CB 1.095 32.900 31.823 -0.030 0.000 1.039 310 V HN 0.751 nan 8.190 nan 0.000 0.452 311 T N 0.196 114.794 114.554 0.073 0.000 2.766 311 T HA 0.271 4.621 4.350 -0.000 0.000 0.295 311 T C 0.920 175.672 174.700 0.086 0.000 1.024 311 T CA 0.568 62.712 62.100 0.074 0.000 1.018 311 T CB 0.933 69.836 68.868 0.058 0.000 1.002 311 T HN 1.122 nan 8.240 nan 0.000 0.532 312 E N 1.287 121.529 120.200 0.070 0.000 2.204 312 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 312 E C 1.708 178.345 176.600 0.062 0.000 0.990 312 E CA 1.513 57.952 56.400 0.066 0.000 0.821 312 E CB -0.561 29.169 29.700 0.050 0.000 0.750 312 E HN 0.745 nan 8.360 nan 0.000 0.477 313 N N 1.468 120.204 118.700 0.059 0.000 2.453 313 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 313 N C 1.240 176.786 175.510 0.060 0.000 1.041 313 N CA 1.737 54.817 53.050 0.050 0.000 0.900 313 N CB 0.110 38.623 38.487 0.043 0.000 0.961 313 N HN 0.388 nan 8.380 nan 0.000 0.443 314 V N -3.806 116.170 119.914 0.103 0.000 3.078 314 V HA 0.322 4.442 4.120 -0.000 0.000 0.344 314 V C 1.603 177.818 176.094 0.202 0.000 1.409 314 V CA -0.489 61.897 62.300 0.144 0.000 1.146 314 V CB -0.064 31.915 31.823 0.260 0.000 1.126 314 V HN -0.101 nan 8.190 nan 0.000 0.513 315 V N 1.879 121.877 119.914 0.139 0.000 2.307 315 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 315 V C 2.464 178.617 176.094 0.099 0.000 1.045 315 V CA 3.077 65.462 62.300 0.142 0.000 1.024 315 V CB -0.798 31.086 31.823 0.102 0.000 0.651 315 V HN 0.722 nan 8.190 nan 0.000 0.449 316 N N -0.137 118.585 118.700 0.037 0.000 2.166 316 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 316 N C 1.738 177.193 175.510 -0.092 0.000 1.019 316 N CA 1.168 54.209 53.050 -0.016 0.000 0.856 316 N CB -0.201 38.267 38.487 -0.031 0.000 0.993 316 N HN 0.321 nan 8.380 nan 0.000 0.426 317 L N 0.283 121.421 121.223 -0.141 0.000 1.989 317 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 317 L C 1.402 177.989 176.870 -0.472 0.000 1.071 317 L CA 1.772 56.391 54.840 -0.369 0.000 0.749 317 L CB -0.736 41.083 42.059 -0.401 0.000 0.890 317 L HN 0.192 nan 8.230 nan 0.000 0.431 318 Y N -0.686 119.540 120.300 -0.123 0.000 2.519 318 Y HA -0.038 4.512 4.550 -0.000 0.000 0.287 318 Y C 2.627 178.491 175.900 -0.060 0.000 1.128 318 Y CA 0.811 58.821 58.100 -0.150 0.000 1.282 318 Y CB -0.278 38.008 38.460 -0.290 0.000 1.027 318 Y HN 0.354 nan 8.280 nan 0.000 0.551 319 Q N -0.092 119.770 119.800 0.104 0.000 2.079 319 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 319 Q C 1.701 177.729 176.000 0.047 0.000 0.974 319 Q CA 1.359 57.224 55.803 0.103 0.000 0.840 319 Q CB -0.107 28.672 28.738 0.069 0.000 0.898 319 Q HN 0.436 nan 8.270 nan 0.000 0.430 320 N N -0.326 118.330 118.700 -0.074 0.000 2.166 320 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 320 N C 1.388 176.854 175.510 -0.073 0.000 1.019 320 N CA 1.132 54.105 53.050 -0.128 0.000 0.856 320 N CB -0.264 38.063 38.487 -0.267 0.000 0.993 320 N HN 0.284 nan 8.380 nan 0.000 0.426 321 Y N 0.740 121.019 120.300 -0.034 0.000 2.293 321 Y HA -0.009 4.541 4.550 -0.000 0.000 0.291 321 Y C 2.695 178.669 175.900 0.124 0.000 1.137 321 Y CA 0.446 58.554 58.100 0.013 0.000 1.202 321 Y CB -0.800 37.632 38.460 -0.048 0.000 0.990 321 Y HN 0.025 nan 8.280 nan 0.000 0.537 322 S N -0.205 115.694 115.700 0.331 0.000 2.382 322 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 322 S C 1.888 176.598 174.600 0.183 0.000 1.027 322 S CA 1.436 59.836 58.200 0.332 0.000 0.991 322 S CB -0.171 63.227 63.200 0.330 0.000 0.823 322 S HN 0.561 nan 8.310 nan 0.000 0.469 323 E N 0.394 120.671 120.200 0.129 0.000 2.110 323 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 323 E C 1.812 178.457 176.600 0.074 0.000 0.988 323 E CA 1.098 57.546 56.400 0.080 0.000 0.804 323 E CB -0.178 29.551 29.700 0.049 0.000 0.745 323 E HN 0.506 nan 8.360 nan 0.000 0.458 324 L N 0.548 121.831 121.223 0.100 0.000 2.492 324 L HA 0.080 4.420 4.340 -0.000 0.000 0.223 324 L C 0.813 177.724 176.870 0.069 0.000 1.132 324 L CA 0.295 55.187 54.840 0.086 0.000 0.850 324 L CB 0.192 42.322 42.059 0.119 0.000 0.966 324 L HN 0.051 nan 8.230 nan 0.000 0.454 325 I N 0.655 121.274 120.570 0.082 0.000 2.621 325 I HA 0.262 4.432 4.170 -0.000 0.000 0.276 325 I C -2.359 173.773 176.117 0.025 0.000 1.118 325 I CA -1.876 59.445 61.300 0.035 0.000 1.159 325 I CB 0.858 38.872 38.000 0.024 0.000 1.357 325 I HN -0.236 nan 8.210 nan 0.000 0.513 326 P HA 0.065 nan 4.420 nan 0.000 0.262 326 P C 1.051 178.343 177.300 -0.014 0.000 1.182 326 P CA 0.920 64.023 63.100 0.005 0.000 0.761 326 P CB 0.718 32.416 31.700 -0.003 0.000 0.795 327 G N 1.523 110.319 108.800 -0.008 0.000 2.238 327 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 327 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 327 G C 0.277 175.160 174.900 -0.029 0.000 0.996 327 G CA -0.082 45.003 45.100 -0.026 0.000 0.632 327 G HN 0.590 nan 8.290 nan 0.000 0.503 328 T N 2.044 116.587 114.554 -0.017 0.000 2.910 328 T HA 0.574 4.924 4.350 -0.000 0.000 0.293 328 T C 0.522 175.248 174.700 0.043 0.000 1.015 328 T CA 0.819 62.898 62.100 -0.035 0.000 1.094 328 T CB 1.588 70.441 68.868 -0.025 0.000 0.968 328 T HN 1.041 nan 8.240 nan 0.000 0.521 329 T N -1.175 113.401 114.554 0.036 0.000 2.906 329 T HA 0.740 5.090 4.350 -0.000 0.000 0.295 329 T C -0.871 173.941 174.700 0.187 0.000 1.075 329 T CA -0.806 61.358 62.100 0.105 0.000 1.005 329 T CB 1.341 70.250 68.868 0.069 0.000 1.136 329 T HN 0.329 nan 8.240 nan 0.000 0.498 330 V N 0.709 120.756 119.914 0.221 0.000 2.656 330 V HA 0.882 5.002 4.120 -0.000 0.000 0.307 330 V C 0.459 176.667 176.094 0.191 0.000 1.051 330 V CA -0.573 61.897 62.300 0.282 0.000 0.893 330 V CB 1.729 33.739 31.823 0.311 0.000 0.999 330 V HN 1.378 nan 8.190 nan 0.000 0.426 331 G N 1.533 110.445 108.800 0.187 0.000 2.620 331 G HA2 0.554 4.514 3.960 -0.000 0.000 0.301 331 G HA3 0.554 4.514 3.960 -0.000 0.000 0.301 331 G C -1.338 173.641 174.900 0.132 0.000 1.347 331 G CA -0.760 44.423 45.100 0.139 0.000 0.971 331 G HN 0.614 nan 8.290 nan 0.000 0.488 332 V N 2.748 122.725 119.914 0.106 0.000 2.439 332 V HA 0.348 4.468 4.120 -0.000 0.000 0.271 332 V C 0.134 176.282 176.094 0.090 0.000 1.040 332 V CA -0.538 61.819 62.300 0.095 0.000 1.002 332 V CB 0.554 32.424 31.823 0.079 0.000 1.000 332 V HN 0.666 nan 8.190 nan 0.000 0.477 333 L N 8.092 129.369 121.223 0.090 0.000 2.331 333 L HA 0.673 5.013 4.340 -0.000 0.000 0.278 333 L C 0.242 177.160 176.870 0.080 0.000 1.106 333 L CA 1.344 56.235 54.840 0.086 0.000 0.824 333 L CB 1.107 43.213 42.059 0.078 0.000 1.142 333 L HN 0.957 nan 8.230 nan 0.000 0.443 334 S N 3.756 119.509 115.700 0.088 0.000 2.755 334 S HA 0.368 4.838 4.470 -0.000 0.000 0.286 334 S C 0.650 175.333 174.600 0.137 0.000 1.207 334 S CA -0.562 57.694 58.200 0.094 0.000 0.892 334 S CB 0.471 63.716 63.200 0.075 0.000 1.240 334 S HN 0.597 nan 8.310 nan 0.000 0.525 335 M N 1.224 120.916 119.600 0.155 0.000 2.296 335 M HA 0.076 4.556 4.480 -0.000 0.000 0.265 335 M C 0.390 176.816 176.300 0.209 0.000 1.064 335 M CA 1.180 56.633 55.300 0.256 0.000 1.109 335 M CB -0.342 32.346 32.600 0.145 0.000 1.396 335 M HN 0.611 nan 8.290 nan 0.000 0.430 336 D N 0.785 121.259 120.400 0.123 0.000 2.339 336 D HA 0.077 4.717 4.640 -0.000 0.000 0.241 336 D C 0.276 176.624 176.300 0.080 0.000 1.183 336 D CA 0.066 54.122 54.000 0.093 0.000 0.859 336 D CB 1.019 41.858 40.800 0.065 0.000 1.067 336 D HN 0.150 nan 8.370 nan 0.000 0.484 337 S N 1.504 117.245 115.700 0.069 0.000 2.597 337 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 337 S C 1.458 176.082 174.600 0.040 0.000 0.955 337 S CA -0.356 57.874 58.200 0.050 0.000 0.933 337 S CB 0.332 63.547 63.200 0.024 0.000 0.788 337 S HN 0.262 nan 8.310 nan 0.000 0.488 338 S N 2.891 118.616 115.700 0.043 0.000 2.383 338 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 338 S C 1.869 176.494 174.600 0.041 0.000 1.026 338 S CA 0.992 59.214 58.200 0.036 0.000 0.981 338 S CB -0.569 62.653 63.200 0.035 0.000 0.818 338 S HN 0.749 nan 8.310 nan 0.000 0.472 339 N N 1.171 119.901 118.700 0.050 0.000 2.142 339 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 339 N C 1.637 177.184 175.510 0.063 0.000 1.023 339 N CA 1.387 54.471 53.050 0.056 0.000 0.852 339 N CB -0.035 38.490 38.487 0.063 0.000 0.998 339 N HN 0.229 nan 8.380 nan 0.000 0.424 340 V N 1.282 121.236 119.914 0.067 0.000 2.488 340 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 340 V C 2.309 178.438 176.094 0.058 0.000 1.046 340 V CA 0.744 63.090 62.300 0.075 0.000 1.053 340 V CB -0.330 31.545 31.823 0.088 0.000 0.679 340 V HN 0.207 nan 8.190 nan 0.000 0.458 341 L N -0.222 121.025 121.223 0.040 0.000 2.131 341 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 341 L C 2.519 179.407 176.870 0.031 0.000 1.092 341 L CA 1.663 56.517 54.840 0.024 0.000 0.759 341 L CB -1.054 41.010 42.059 0.009 0.000 0.903 341 L HN 0.292 nan 8.230 nan 0.000 0.435 342 Q N -0.566 119.257 119.800 0.038 0.000 2.124 342 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 342 Q C 2.349 178.379 176.000 0.051 0.000 0.977 342 Q CA 1.342 57.170 55.803 0.042 0.000 0.850 342 Q CB -0.256 28.508 28.738 0.043 0.000 0.901 342 Q HN 0.485 nan 8.270 nan 0.000 0.429 343 L N -0.266 120.991 121.223 0.057 0.000 2.201 343 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 343 L C 2.344 179.252 176.870 0.064 0.000 1.105 343 L CA 0.637 55.514 54.840 0.062 0.000 0.775 343 L CB -0.281 41.821 42.059 0.072 0.000 0.913 343 L HN 0.172 nan 8.230 nan 0.000 0.440 344 I N -0.909 119.697 120.570 0.061 0.000 2.500 344 I HA -0.191 3.979 4.170 -0.000 0.000 0.252 344 I C 2.232 178.397 176.117 0.079 0.000 1.142 344 I CA 0.592 61.931 61.300 0.064 0.000 1.451 344 I CB 0.323 38.348 38.000 0.041 0.000 1.093 344 I HN 0.006 nan 8.210 nan 0.000 0.430 345 V N 0.649 120.602 119.914 0.065 0.000 2.379 345 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 345 V C 1.984 178.148 176.094 0.117 0.000 1.044 345 V CA 1.791 64.140 62.300 0.081 0.000 1.036 345 V CB -0.660 31.193 31.823 0.050 0.000 0.664 345 V HN 0.370 nan 8.190 nan 0.000 0.453 346 D N 0.721 121.172 120.400 0.085 0.000 2.123 346 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 346 D C 2.230 178.573 176.300 0.072 0.000 0.992 346 D CA 1.693 55.736 54.000 0.072 0.000 0.833 346 D CB -0.383 40.449 40.800 0.053 0.000 0.954 346 D HN 0.429 nan 8.370 nan 0.000 0.455 347 A N 0.019 122.886 122.820 0.079 0.000 1.902 347 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 347 A C 2.200 179.831 177.584 0.077 0.000 1.181 347 A CA 1.300 53.374 52.037 0.062 0.000 0.623 347 A CB -1.079 17.961 19.000 0.067 0.000 0.818 347 A HN 0.354 nan 8.150 nan 0.000 0.443 348 Y N 0.737 121.047 120.300 0.016 0.000 2.293 348 Y HA 0.013 4.563 4.550 -0.000 0.000 0.291 348 Y C 2.306 178.231 175.900 0.043 0.000 1.137 348 Y CA 1.183 59.304 58.100 0.034 0.000 1.202 348 Y CB -0.461 38.030 38.460 0.052 0.000 0.990 348 Y HN 0.245 nan 8.280 nan 0.000 0.537 349 G N -0.409 108.460 108.800 0.116 0.000 2.679 349 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.212 349 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.212 349 G C 1.523 176.405 174.900 -0.031 0.000 1.137 349 G CA 0.326 45.457 45.100 0.051 0.000 0.787 349 G HN 0.353 nan 8.290 nan 0.000 0.534 350 K N -0.345 120.016 120.400 -0.064 0.000 2.352 350 K HA 0.238 4.558 4.320 -0.000 0.000 0.194 350 K C 0.437 176.937 176.600 -0.168 0.000 1.038 350 K CA -0.241 55.994 56.287 -0.088 0.000 1.023 350 K CB 0.427 32.889 32.500 -0.064 0.000 0.840 350 K HN 0.273 nan 8.250 nan 0.000 0.519 351 I N 3.486 123.891 120.570 -0.274 0.000 2.578 351 I HA -0.047 4.123 4.170 -0.000 0.000 0.286 351 I C 0.272 176.083 176.117 -0.510 0.000 1.126 351 I CA 0.250 61.279 61.300 -0.452 0.000 1.380 351 I CB 0.035 37.628 38.000 -0.678 0.000 1.408 351 I HN -0.030 nan 8.210 nan 0.000 0.532 352 R N 4.678 124.951 120.500 -0.379 0.000 2.668 352 R HA 0.615 4.955 4.340 -0.000 0.000 0.279 352 R C -0.234 175.899 176.300 -0.279 0.000 0.976 352 R CA -0.571 55.375 56.100 -0.256 0.000 0.978 352 R CB 2.086 32.310 30.300 -0.127 0.000 1.133 352 R HN 0.711 nan 8.270 nan 0.000 0.484 353 S N 0.186 115.825 115.700 -0.101 0.000 2.671 353 S HA 0.713 5.183 4.470 -0.000 0.000 0.299 353 S C -0.772 173.877 174.600 0.082 0.000 1.116 353 S CA -0.979 57.225 58.200 0.007 0.000 0.912 353 S CB 2.432 65.747 63.200 0.192 0.000 1.130 353 S HN 0.540 nan 8.310 nan 0.000 0.501 354 K N -0.377 120.098 120.400 0.125 0.000 2.426 354 K HA 0.713 5.033 4.320 -0.000 0.000 0.251 354 K C -1.715 175.000 176.600 0.191 0.000 0.941 354 K CA -1.081 55.280 56.287 0.123 0.000 0.808 354 K CB 1.996 34.537 32.500 0.068 0.000 1.265 354 K HN 0.361 nan 8.250 nan 0.000 0.432 355 V N 2.002 121.999 119.914 0.138 0.000 2.277 355 V HA 0.204 4.324 4.120 -0.000 0.000 0.269 355 V C -0.589 175.543 176.094 0.064 0.000 1.036 355 V CA -0.418 61.927 62.300 0.075 0.000 0.821 355 V CB 0.495 32.363 31.823 0.074 0.000 1.052 355 V HN 0.879 nan 8.190 nan 0.000 0.462 356 E N 5.091 125.290 120.200 -0.002 0.000 2.102 356 E HA 0.463 4.813 4.350 -0.000 0.000 0.263 356 E C -0.821 175.680 176.600 -0.164 0.000 0.894 356 E CA -0.604 55.756 56.400 -0.067 0.000 0.746 356 E CB 1.020 30.703 29.700 -0.028 0.000 1.129 356 E HN 0.612 nan 8.360 nan 0.000 0.416 357 L N 4.516 125.539 121.223 -0.332 0.000 2.397 357 L HA 0.241 4.581 4.340 -0.000 0.000 0.271 357 L C 0.275 176.964 176.870 -0.301 0.000 1.148 357 L CA 0.176 54.780 54.840 -0.392 0.000 0.825 357 L CB 0.559 42.207 42.059 -0.686 0.000 1.117 357 L HN 0.600 nan 8.230 nan 0.000 0.456 358 E N 1.959 122.051 120.200 -0.179 0.000 2.314 358 E HA 0.599 4.949 4.350 -0.000 0.000 0.272 358 E C -1.544 175.039 176.600 -0.029 0.000 0.884 358 E CA -0.982 55.351 56.400 -0.111 0.000 0.753 358 E CB 2.214 31.877 29.700 -0.061 0.000 1.213 358 E HN 0.175 nan 8.360 nan 0.000 0.432 359 V N 2.594 122.513 119.914 0.008 0.000 2.427 359 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 359 V C -0.030 176.111 176.094 0.079 0.000 1.034 359 V CA -0.641 61.717 62.300 0.097 0.000 0.893 359 V CB 1.064 32.956 31.823 0.115 0.000 0.982 359 V HN 0.625 nan 8.190 nan 0.000 0.452 360 R N 2.655 123.230 120.500 0.126 0.000 2.599 360 R HA 0.469 4.809 4.340 -0.000 0.000 0.295 360 R C -0.801 175.579 176.300 0.133 0.000 0.963 360 R CA -0.741 55.419 56.100 0.099 0.000 0.883 360 R CB 1.435 31.784 30.300 0.082 0.000 1.171 360 R HN 0.810 nan 8.270 nan 0.000 0.450 361 D N 1.272 121.725 120.400 0.089 0.000 2.800 361 D HA -0.183 4.457 4.640 -0.000 0.000 0.232 361 D C -0.583 175.780 176.300 0.106 0.000 1.137 361 D CA 0.675 54.733 54.000 0.096 0.000 0.718 361 D CB -0.826 40.041 40.800 0.112 0.000 1.084 361 D HN 0.174 nan 8.370 nan 0.000 0.432 362 L N 0.925 122.160 121.223 0.021 0.000 2.360 362 L HA 0.339 4.679 4.340 -0.000 0.000 0.276 362 L C -1.757 175.080 176.870 -0.057 0.000 1.121 362 L CA -0.908 53.862 54.840 -0.117 0.000 0.845 362 L CB 0.291 42.233 42.059 -0.196 0.000 1.143 362 L HN -0.221 nan 8.230 nan 0.000 0.452 363 P HA 0.033 nan 4.420 nan 0.000 0.267 363 P C 0.192 177.481 177.300 -0.017 0.000 1.200 363 P CA -0.080 63.029 63.100 0.016 0.000 0.772 363 P CB 0.629 32.384 31.700 0.091 0.000 0.855 364 E N 1.783 121.977 120.200 -0.010 0.000 2.153 364 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 364 E C 1.047 177.629 176.600 -0.030 0.000 0.988 364 E CA 1.732 58.119 56.400 -0.022 0.000 0.811 364 E CB -0.216 29.472 29.700 -0.020 0.000 0.746 364 E HN 0.407 nan 8.360 nan 0.000 0.466 365 E N -0.450 119.731 120.200 -0.032 0.000 2.299 365 E HA 0.141 4.491 4.350 -0.000 0.000 0.193 365 E C 0.072 176.661 176.600 -0.018 0.000 0.998 365 E CA 0.164 56.536 56.400 -0.047 0.000 0.851 365 E CB 0.106 29.741 29.700 -0.109 0.000 0.795 365 E HN 0.250 nan 8.360 nan 0.000 0.492 366 L N 0.857 122.080 121.223 -0.001 0.000 2.375 366 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 366 L C 0.023 176.855 176.870 -0.064 0.000 1.107 366 L CA -0.660 54.174 54.840 -0.011 0.000 0.806 366 L CB 1.256 43.294 42.059 -0.034 0.000 1.146 366 L HN -0.001 nan 8.230 nan 0.000 0.447 367 S N 2.486 118.148 115.700 -0.063 0.000 2.546 367 S HA 0.764 5.234 4.470 -0.000 0.000 0.274 367 S C -1.025 173.517 174.600 -0.096 0.000 1.121 367 S CA -0.948 57.209 58.200 -0.072 0.000 0.887 367 S CB 1.758 64.933 63.200 -0.042 0.000 1.094 367 S HN 0.424 nan 8.310 nan 0.000 0.474 368 L N 2.051 123.209 121.223 -0.109 0.000 2.333 368 L HA 0.837 5.177 4.340 -0.000 0.000 0.269 368 L C -0.104 176.630 176.870 -0.226 0.000 1.010 368 L CA -0.698 54.005 54.840 -0.228 0.000 0.818 368 L CB 2.408 44.288 42.059 -0.298 0.000 1.306 368 L HN 1.011 nan 8.230 nan 0.000 0.430 369 S N 0.158 115.613 115.700 -0.408 0.000 2.570 369 S HA 0.801 5.271 4.470 -0.000 0.000 0.286 369 S C -1.140 173.150 174.600 -0.517 0.000 1.099 369 S CA -0.696 57.349 58.200 -0.259 0.000 0.913 369 S CB 1.804 64.930 63.200 -0.124 0.000 1.085 369 S HN 0.292 nan 8.310 nan 0.000 0.480 370 F N 1.057 120.986 119.950 -0.035 0.000 2.539 370 F HA 0.523 5.050 4.527 -0.000 0.000 0.318 370 F C -0.180 175.638 175.800 0.031 0.000 1.135 370 F CA -0.739 57.256 58.000 -0.009 0.000 0.915 370 F CB 2.026 41.023 39.000 -0.005 0.000 1.176 370 F HN 0.489 nan 8.300 nan 0.000 0.440 371 N N 1.916 120.730 118.700 0.191 0.000 2.399 371 N HA 0.746 5.486 4.740 -0.000 0.000 0.295 371 N C -0.964 174.668 175.510 0.205 0.000 1.048 371 N CA -0.615 52.522 53.050 0.145 0.000 0.886 371 N CB 2.027 40.546 38.487 0.053 0.000 1.185 371 N HN 0.687 nan 8.380 nan 0.000 0.487 372 A N 0.779 123.672 122.820 0.121 0.000 2.350 372 A HA 0.749 5.069 4.320 -0.000 0.000 0.324 372 A C -0.631 176.863 177.584 -0.150 0.000 1.118 372 A CA -0.526 51.491 52.037 -0.033 0.000 0.783 372 A CB 0.855 19.898 19.000 0.070 0.000 1.236 372 A HN 0.472 nan 8.150 nan 0.000 0.457 373 T N 2.044 116.414 114.554 -0.305 0.000 2.963 373 T HA 0.395 4.745 4.350 -0.000 0.000 0.328 373 T C -0.007 174.546 174.700 -0.245 0.000 1.048 373 T CA -0.313 61.662 62.100 -0.208 0.000 1.033 373 T CB -0.094 68.682 68.868 -0.153 0.000 1.010 373 T HN 0.757 nan 8.240 nan 0.000 0.469 374 c N 1.816 120.313 118.600 -0.171 0.000 2.062 374 c HA 0.420 4.990 4.570 -0.000 0.000 0.333 374 c C 2.452 176.490 174.090 -0.087 0.000 2.881 374 c CA -0.754 55.492 56.329 -0.138 0.000 1.825 374 c CB -0.573 41.883 42.510 -0.090 0.000 2.184 374 c HN 0.846 nan 8.230 nan 0.000 0.359 375 L N 2.145 123.335 121.223 -0.055 0.000 2.141 375 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 375 L C 2.212 179.064 176.870 -0.031 0.000 1.094 375 L CA 1.493 56.312 54.840 -0.035 0.000 0.763 375 L CB -0.804 41.244 42.059 -0.018 0.000 0.908 375 L HN 0.761 nan 8.230 nan 0.000 0.437 376 N N -0.676 118.005 118.700 -0.031 0.000 2.550 376 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 376 N C 0.161 175.654 175.510 -0.029 0.000 1.110 376 N CA 0.403 53.438 53.050 -0.025 0.000 0.912 376 N CB -0.650 37.824 38.487 -0.021 0.000 0.968 376 N HN 0.232 nan 8.380 nan 0.000 0.448 377 N N 0.590 119.266 118.700 -0.041 0.000 2.740 377 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 377 N C -1.274 174.214 175.510 -0.037 0.000 1.062 377 N CA 0.789 53.813 53.050 -0.043 0.000 0.704 377 N CB -1.378 37.090 38.487 -0.032 0.000 0.968 377 N HN 0.654 nan 8.380 nan 0.000 0.547 378 E N -0.077 120.100 120.200 -0.039 0.000 2.176 378 E HA 0.367 4.717 4.350 -0.000 0.000 0.267 378 E C -0.167 176.412 176.600 -0.034 0.000 0.893 378 E CA -0.794 55.588 56.400 -0.030 0.000 0.761 378 E CB 2.112 31.799 29.700 -0.022 0.000 1.133 378 E HN -0.080 nan 8.360 nan 0.000 0.409 379 V N 5.248 125.146 119.914 -0.026 0.000 2.446 379 V HA 0.105 4.225 4.120 -0.000 0.000 0.276 379 V C 0.184 176.273 176.094 -0.008 0.000 1.030 379 V CA 0.329 62.617 62.300 -0.021 0.000 1.033 379 V CB -0.210 31.604 31.823 -0.015 0.000 0.993 379 V HN 0.548 nan 8.190 nan 0.000 0.477 380 I N 8.149 128.718 120.570 -0.001 0.000 2.359 380 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 380 I C -2.336 173.803 176.117 0.037 0.000 1.018 380 I CA -2.007 59.302 61.300 0.014 0.000 1.173 380 I CB 1.859 39.867 38.000 0.013 0.000 1.326 380 I HN 0.419 nan 8.210 nan 0.000 0.462 381 P HA 0.131 nan 4.420 nan 0.000 0.271 381 P C 0.818 178.156 177.300 0.062 0.000 1.218 381 P CA 0.353 63.481 63.100 0.046 0.000 0.780 381 P CB 0.752 32.468 31.700 0.027 0.000 0.901 382 G N 0.588 109.442 108.800 0.090 0.000 2.153 382 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.252 382 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.252 382 G C -0.446 174.513 174.900 0.099 0.000 0.994 382 G CA -0.041 45.118 45.100 0.099 0.000 0.698 382 G HN 0.566 nan 8.290 nan 0.000 0.521 383 L N -0.020 121.276 121.223 0.122 0.000 2.362 383 L HA 0.815 5.155 4.340 -0.000 0.000 0.275 383 L C 0.281 177.234 176.870 0.138 0.000 0.998 383 L CA -0.891 54.006 54.840 0.095 0.000 0.820 383 L CB 1.457 43.565 42.059 0.082 0.000 1.270 383 L HN 0.239 nan 8.230 nan 0.000 0.415 384 K N 1.977 122.375 120.400 -0.004 0.000 3.239 384 K HA 0.547 4.867 4.320 -0.000 0.000 0.204 384 K C -1.119 175.423 176.600 -0.097 0.000 1.126 384 K CA -0.238 55.944 56.287 -0.175 0.000 0.948 384 K CB 0.374 32.393 32.500 -0.803 0.000 0.818 384 K HN 0.473 nan 8.250 nan 0.000 0.480 385 S N -0.430 115.364 115.700 0.158 0.000 2.605 385 S HA 0.380 4.850 4.470 -0.000 0.000 0.279 385 S C -0.585 174.104 174.600 0.148 0.000 1.166 385 S CA -0.813 57.465 58.200 0.130 0.000 0.975 385 S CB 0.312 63.523 63.200 0.018 0.000 1.111 385 S HN 0.302 nan 8.310 nan 0.000 0.465 386 c N 3.747 122.445 118.600 0.162 0.000 2.397 386 c HA 0.852 5.422 4.570 -0.000 0.000 0.343 386 c C 0.154 174.276 174.090 0.053 0.000 1.188 386 c CA -0.519 55.847 56.329 0.062 0.000 1.992 386 c CB 0.882 43.389 42.510 -0.006 0.000 2.358 386 c HN 0.982 nan 8.230 nan 0.000 0.518 387 M N 0.729 120.345 119.600 0.027 0.000 2.691 387 M HA 0.613 5.093 4.480 -0.000 0.000 0.293 387 M C 0.593 176.901 176.300 0.013 0.000 1.259 387 M CA 0.169 55.482 55.300 0.022 0.000 0.827 387 M CB 1.870 34.476 32.600 0.009 0.000 1.753 387 M HN 0.939 nan 8.290 nan 0.000 0.465 388 G N 1.316 110.121 108.800 0.008 0.000 2.248 388 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.263 388 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.263 388 G C -1.159 173.753 174.900 0.019 0.000 1.082 388 G CA -0.479 44.622 45.100 0.001 0.000 0.863 388 G HN 0.402 nan 8.290 nan 0.000 0.495 389 L N 0.003 121.253 121.223 0.046 0.000 2.325 389 L HA 0.621 4.961 4.340 -0.000 0.000 0.279 389 L C 0.892 177.834 176.870 0.119 0.000 1.054 389 L CA -0.176 54.713 54.840 0.082 0.000 0.804 389 L CB 1.212 43.344 42.059 0.122 0.000 1.200 389 L HN 0.203 nan 8.230 nan 0.000 0.436 390 K N 2.079 122.546 120.400 0.112 0.000 2.416 390 K HA 0.540 4.860 4.320 -0.000 0.000 0.244 390 K C -0.663 176.003 176.600 0.110 0.000 1.044 390 K CA -1.150 55.221 56.287 0.141 0.000 0.972 390 K CB 1.078 33.626 32.500 0.081 0.000 1.286 390 K HN 0.263 nan 8.250 nan 0.000 0.500 391 I N 1.822 122.412 120.570 0.032 0.000 2.517 391 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 391 I C 1.276 177.388 176.117 -0.008 0.000 1.106 391 I CA 1.166 62.421 61.300 -0.075 0.000 1.402 391 I CB -0.435 37.490 38.000 -0.125 0.000 1.399 391 I HN 1.069 nan 8.210 nan 0.000 0.535 392 G N 5.541 114.341 108.800 0.000 0.000 2.259 392 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 392 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 392 G C 0.093 175.009 174.900 0.027 0.000 1.001 392 G CA -0.502 44.606 45.100 0.015 0.000 0.627 392 G HN 0.498 nan 8.290 nan 0.000 0.501 393 D N 1.798 122.220 120.400 0.037 0.000 2.382 393 D HA 0.529 5.169 4.640 -0.000 0.000 0.245 393 D C 0.431 176.753 176.300 0.037 0.000 1.120 393 D CA 0.851 54.872 54.000 0.035 0.000 0.890 393 D CB 1.180 42.005 40.800 0.042 0.000 1.201 393 D HN 0.178 nan 8.370 nan 0.000 0.433 394 T N 0.631 115.194 114.554 0.015 0.000 2.856 394 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 394 T C -0.025 174.655 174.700 -0.035 0.000 1.008 394 T CA -0.811 61.290 62.100 0.003 0.000 0.997 394 T CB 1.509 70.376 68.868 -0.000 0.000 0.992 394 T HN 0.227 nan 8.240 nan 0.000 0.454 395 V N -0.626 119.250 119.914 -0.062 0.000 3.040 395 V HA 0.967 5.087 4.120 -0.000 0.000 0.312 395 V C -0.441 175.517 176.094 -0.227 0.000 1.115 395 V CA -0.843 61.356 62.300 -0.169 0.000 0.998 395 V CB 2.028 33.723 31.823 -0.214 0.000 1.042 395 V HN 0.826 nan 8.190 nan 0.000 0.433 396 S N 1.323 116.793 115.700 -0.383 0.000 2.536 396 S HA 0.902 5.372 4.470 -0.000 0.000 0.287 396 S C -1.503 172.777 174.600 -0.534 0.000 1.101 396 S CA -0.388 57.639 58.200 -0.289 0.000 0.950 396 S CB 1.198 64.317 63.200 -0.134 0.000 1.056 396 S HN 0.622 nan 8.310 nan 0.000 0.481 397 F N 1.338 121.300 119.950 0.019 0.000 2.563 397 F HA 0.577 5.104 4.527 -0.000 0.000 0.316 397 F C 0.492 176.296 175.800 0.006 0.000 1.076 397 F CA -0.672 57.350 58.000 0.038 0.000 0.921 397 F CB 2.343 41.398 39.000 0.092 0.000 1.209 397 F HN 0.384 nan 8.300 nan 0.000 0.462 398 S N 2.371 118.168 115.700 0.160 0.000 2.454 398 S HA 0.793 5.263 4.470 -0.000 0.000 0.306 398 S C -0.916 173.597 174.600 -0.145 0.000 1.100 398 S CA -0.405 57.788 58.200 -0.012 0.000 1.087 398 S CB 0.832 64.012 63.200 -0.034 0.000 1.019 398 S HN 0.339 nan 8.310 nan 0.000 0.480 399 I N 2.470 122.764 120.570 -0.459 0.000 2.569 399 I HA 0.470 4.640 4.170 -0.000 0.000 0.296 399 I C -0.103 175.514 176.117 -0.832 0.000 1.028 399 I CA -0.405 60.423 61.300 -0.787 0.000 1.082 399 I CB 1.966 39.363 38.000 -1.005 0.000 1.264 399 I HN 0.539 nan 8.210 nan 0.000 0.429 400 E N 4.060 123.913 120.200 -0.578 0.000 2.191 400 E HA 0.784 5.134 4.350 -0.000 0.000 0.263 400 E C -1.394 175.077 176.600 -0.216 0.000 0.881 400 E CA -0.884 55.323 56.400 -0.322 0.000 0.757 400 E CB 1.512 31.092 29.700 -0.200 0.000 1.147 400 E HN 0.756 nan 8.360 nan 0.000 0.414 401 A N 5.138 127.938 122.820 -0.032 0.000 2.249 401 A HA 0.377 4.697 4.320 -0.000 0.000 0.314 401 A C -0.554 177.054 177.584 0.041 0.000 1.290 401 A CA -0.588 51.476 52.037 0.045 0.000 0.893 401 A CB 0.595 19.736 19.000 0.235 0.000 1.165 401 A HN 0.562 nan 8.150 nan 0.000 0.530 402 K N 2.805 123.208 120.400 0.006 0.000 2.274 402 K HA 0.541 4.861 4.320 -0.000 0.000 0.262 402 K C -1.135 175.490 176.600 0.041 0.000 0.961 402 K CA -0.437 55.863 56.287 0.021 0.000 0.833 402 K CB 1.656 34.153 32.500 -0.006 0.000 1.102 402 K HN 0.502 nan 8.250 nan 0.000 0.436 403 V N 4.864 124.824 119.914 0.077 0.000 2.539 403 V HA 0.366 4.486 4.120 -0.000 0.000 0.292 403 V C -0.482 175.624 176.094 0.020 0.000 1.045 403 V CA -0.712 61.641 62.300 0.088 0.000 0.945 403 V CB 1.325 33.272 31.823 0.206 0.000 0.993 403 V HN 0.830 nan 8.190 nan 0.000 0.464 404 R N 5.261 125.750 120.500 -0.019 0.000 2.230 404 R HA 0.551 4.891 4.340 -0.000 0.000 0.337 404 R C 0.580 176.839 176.300 -0.069 0.000 1.063 404 R CA 0.821 56.898 56.100 -0.037 0.000 0.935 404 R CB 0.023 30.300 30.300 -0.038 0.000 1.121 404 R HN 1.332 nan 8.270 nan 0.000 0.486 405 G N 2.456 111.223 108.800 -0.056 0.000 2.539 405 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.256 405 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.256 405 G C -0.869 173.958 174.900 -0.122 0.000 1.233 405 G CA -0.056 44.999 45.100 -0.074 0.000 0.936 405 G HN 0.773 nan 8.290 nan 0.000 0.571 406 c N 2.758 121.263 118.600 -0.159 0.000 2.344 406 c HA 0.750 5.320 4.570 -0.000 0.000 0.326 406 c C -2.040 171.860 174.090 -0.317 0.000 1.201 406 c CA -1.187 55.001 56.329 -0.236 0.000 1.410 406 c CB 0.271 42.706 42.510 -0.124 0.000 2.070 406 c HN 0.742 nan 8.230 nan 0.000 0.445 407 P HA 0.304 nan 4.420 nan 0.000 0.275 407 P C 0.090 177.222 177.300 -0.279 0.000 1.228 407 P CA 0.048 62.871 63.100 -0.463 0.000 0.786 407 P CB 0.592 31.867 31.700 -0.708 0.000 0.927 408 Q N 0.435 120.151 119.800 -0.141 0.000 2.319 408 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 408 Q C 1.216 177.211 176.000 -0.008 0.000 0.896 408 Q CA 0.239 56.006 55.803 -0.059 0.000 0.942 408 Q CB 0.286 28.995 28.738 -0.048 0.000 1.083 408 Q HN 0.497 nan 8.270 nan 0.000 0.510 409 E N 0.977 121.178 120.200 0.002 0.000 2.150 409 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 409 E C 0.698 177.374 176.600 0.128 0.000 0.985 409 E CA 0.621 57.057 56.400 0.060 0.000 0.814 409 E CB 0.275 30.018 29.700 0.073 0.000 0.752 409 E HN 0.165 nan 8.360 nan 0.000 0.466 410 K N -0.502 120.042 120.400 0.240 0.000 10.883 410 K HA -0.236 4.084 4.320 -0.000 0.000 0.526 410 K C 0.281 177.016 176.600 0.225 0.000 0.382 410 K CA 1.962 58.434 56.287 0.308 0.000 1.943 410 K CB -1.287 31.297 32.500 0.139 0.000 0.766 410 K HN 0.247 nan 8.250 nan 0.000 1.214 411 E N 2.871 123.139 120.200 0.113 0.000 2.014 411 E HA 0.256 4.606 4.350 -0.000 0.000 0.275 411 E C -0.225 176.410 176.600 0.058 0.000 0.997 411 E CA -0.126 56.299 56.400 0.041 0.000 0.804 411 E CB 0.918 30.628 29.700 0.016 0.000 1.090 411 E HN 0.179 nan 8.360 nan 0.000 0.401 412 K N 0.889 121.319 120.400 0.050 0.000 2.372 412 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 412 K C -0.575 176.046 176.600 0.036 0.000 1.055 412 K CA -1.015 55.318 56.287 0.076 0.000 0.879 412 K CB 1.973 34.571 32.500 0.162 0.000 1.384 412 K HN 0.434 nan 8.250 nan 0.000 0.465 413 S N -0.141 115.604 115.700 0.076 0.000 2.552 413 S HA 0.723 5.193 4.470 -0.000 0.000 0.272 413 S C -1.140 173.546 174.600 0.144 0.000 1.150 413 S CA -1.069 57.146 58.200 0.024 0.000 0.849 413 S CB 0.740 63.902 63.200 -0.065 0.000 1.113 413 S HN 0.636 nan 8.310 nan 0.000 0.458 414 F N -1.196 118.747 119.950 -0.011 0.000 2.692 414 F HA 0.934 5.461 4.527 -0.000 0.000 0.320 414 F C -0.983 174.823 175.800 0.009 0.000 1.123 414 F CA -0.919 57.087 58.000 0.010 0.000 0.961 414 F CB 1.297 40.316 39.000 0.031 0.000 1.383 414 F HN 0.555 nan 8.300 nan 0.000 0.483 415 T N 2.315 116.998 114.554 0.216 0.000 2.848 415 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 415 T C -0.690 174.129 174.700 0.198 0.000 0.995 415 T CA -0.354 61.799 62.100 0.089 0.000 0.970 415 T CB 1.376 70.281 68.868 0.060 0.000 0.976 415 T HN 0.553 nan 8.240 nan 0.000 0.441 416 I N 3.204 123.859 120.570 0.141 0.000 2.330 416 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 416 I C 0.049 176.196 176.117 0.050 0.000 1.001 416 I CA -0.624 60.765 61.300 0.149 0.000 1.193 416 I CB 1.233 39.367 38.000 0.222 0.000 1.345 416 I HN 0.334 nan 8.210 nan 0.000 0.461 417 K N 8.469 128.879 120.400 0.017 0.000 2.397 417 K HA 0.557 4.877 4.320 -0.000 0.000 0.253 417 K C -2.784 173.788 176.600 -0.046 0.000 0.932 417 K CA -1.769 54.518 56.287 -0.000 0.000 0.795 417 K CB 2.438 34.957 32.500 0.031 0.000 1.159 417 K HN 0.114 nan 8.250 nan 0.000 0.424 418 P HA 0.046 nan 4.420 nan 0.000 0.275 418 P C -0.745 176.604 177.300 0.081 0.000 1.227 418 P CA -0.557 62.482 63.100 -0.102 0.000 0.781 418 P CB 0.876 32.339 31.700 -0.396 0.000 0.906 419 V N 3.394 123.357 119.914 0.082 0.000 2.529 419 V HA 0.263 4.383 4.120 -0.000 0.000 0.292 419 V C 1.711 177.948 176.094 0.238 0.000 1.028 419 V CA 2.002 64.373 62.300 0.119 0.000 1.074 419 V CB -0.401 31.460 31.823 0.063 0.000 0.958 419 V HN 1.045 nan 8.190 nan 0.000 0.481 420 G N 4.723 113.627 108.800 0.172 0.000 2.336 420 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.233 420 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.233 420 G C -0.009 174.938 174.900 0.079 0.000 1.053 420 G CA -0.108 45.058 45.100 0.111 0.000 0.625 420 G HN 0.507 nan 8.290 nan 0.000 0.511 421 F N 1.638 121.604 119.950 0.027 0.000 2.399 421 F HA 0.563 5.090 4.527 -0.000 0.000 0.342 421 F C 1.674 177.486 175.800 0.022 0.000 1.106 421 F CA 0.010 58.027 58.000 0.028 0.000 1.196 421 F CB 1.251 40.270 39.000 0.032 0.000 1.163 421 F HN -0.046 nan 8.300 nan 0.000 0.547 422 K N 0.219 120.715 120.400 0.159 0.000 2.314 422 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 422 K C -0.215 176.450 176.600 0.108 0.000 1.045 422 K CA 0.351 56.699 56.287 0.101 0.000 0.988 422 K CB -0.056 32.476 32.500 0.052 0.000 0.783 422 K HN 0.606 nan 8.250 nan 0.000 0.484 423 D N 1.008 121.500 120.400 0.153 0.000 2.360 423 D HA 0.114 4.754 4.640 -0.000 0.000 0.242 423 D C 0.003 176.354 176.300 0.085 0.000 1.184 423 D CA 0.283 54.351 54.000 0.112 0.000 0.930 423 D CB 0.977 41.856 40.800 0.132 0.000 1.161 423 D HN 0.075 nan 8.370 nan 0.000 0.447 424 S N -0.127 115.601 115.700 0.045 0.000 2.587 424 S HA 0.505 4.975 4.470 -0.000 0.000 0.269 424 S C -1.765 172.837 174.600 0.003 0.000 1.154 424 S CA -1.102 57.112 58.200 0.024 0.000 0.824 424 S CB 0.906 64.121 63.200 0.024 0.000 1.118 424 S HN 0.314 nan 8.310 nan 0.000 0.462 425 L N 1.875 123.095 121.223 -0.005 0.000 2.301 425 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 425 L C -0.989 175.819 176.870 -0.103 0.000 1.022 425 L CA -0.882 53.937 54.840 -0.035 0.000 0.854 425 L CB 0.085 42.150 42.059 0.009 0.000 1.226 425 L HN 0.763 nan 8.230 nan 0.000 0.429 426 I N 5.373 125.862 120.570 -0.135 0.000 2.496 426 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 426 I C -0.429 175.483 176.117 -0.341 0.000 1.080 426 I CA -0.447 60.727 61.300 -0.209 0.000 1.404 426 I CB 1.145 39.058 38.000 -0.146 0.000 1.403 426 I HN 0.265 nan 8.210 nan 0.000 0.539 427 V N 6.434 126.009 119.914 -0.565 0.000 2.380 427 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 427 V C -0.272 175.478 176.094 -0.573 0.000 1.015 427 V CA -0.746 61.127 62.300 -0.711 0.000 0.834 427 V CB 1.247 32.365 31.823 -1.174 0.000 1.009 427 V HN 0.686 nan 8.190 nan 0.000 0.428 428 Q N 3.258 122.845 119.800 -0.355 0.000 2.314 428 Q HA 0.509 4.849 4.340 -0.000 0.000 0.257 428 Q C -0.705 175.156 176.000 -0.231 0.000 0.975 428 Q CA -0.370 55.291 55.803 -0.237 0.000 0.933 428 Q CB 2.094 30.726 28.738 -0.177 0.000 1.195 428 Q HN 0.622 nan 8.270 nan 0.000 0.426 429 V N 3.001 122.797 119.914 -0.197 0.000 2.394 429 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 429 V C 0.060 175.908 176.094 -0.410 0.000 1.031 429 V CA -0.476 61.645 62.300 -0.299 0.000 0.881 429 V CB 1.566 33.228 31.823 -0.269 0.000 0.982 429 V HN 0.747 nan 8.190 nan 0.000 0.451 430 T N 4.793 119.072 114.554 -0.459 0.000 2.863 430 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 430 T C -0.741 173.666 174.700 -0.488 0.000 1.009 430 T CA -0.189 61.687 62.100 -0.373 0.000 0.989 430 T CB 1.167 69.927 68.868 -0.181 0.000 1.004 430 T HN 0.321 nan 8.240 nan 0.000 0.455 431 F N 2.007 121.950 119.950 -0.012 0.000 2.325 431 F HA 0.273 4.800 4.527 -0.000 0.000 0.369 431 F C 0.594 176.379 175.800 -0.026 0.000 1.095 431 F CA -1.010 56.980 58.000 -0.016 0.000 1.082 431 F CB 0.895 39.888 39.000 -0.011 0.000 1.289 431 F HN 0.434 nan 8.300 nan 0.000 0.462 432 D N 3.233 123.697 120.400 0.106 0.000 2.453 432 D HA 0.174 4.814 4.640 -0.000 0.000 0.223 432 D C 0.184 176.507 176.300 0.039 0.000 1.183 432 D CA 0.098 54.123 54.000 0.041 0.000 0.933 432 D CB 0.605 41.399 40.800 -0.009 0.000 1.038 432 D HN 0.550 nan 8.370 nan 0.000 0.513 433 c N 2.402 121.023 118.600 0.035 0.000 3.230 433 c HA 0.225 4.795 4.570 -0.000 0.000 0.300 433 c C 0.443 174.517 174.090 -0.028 0.000 1.292 433 c CA -0.450 55.882 56.329 0.005 0.000 1.707 433 c CB -0.230 42.282 42.510 0.002 0.000 2.181 433 c HN 0.474 nan 8.230 nan 0.000 0.655 434 D N -0.266 120.118 120.400 -0.027 0.000 2.437 434 D HA 0.468 5.108 4.640 -0.000 0.000 0.259 434 D C -0.187 176.081 176.300 -0.053 0.000 1.118 434 D CA -0.110 53.861 54.000 -0.049 0.000 1.017 434 D CB 0.707 41.484 40.800 -0.038 0.000 1.120 434 D HN 0.206 nan 8.370 nan 0.000 0.541 435 c N -0.466 118.090 118.600 -0.073 0.000 2.630 435 c HA 0.690 5.260 4.570 -0.000 0.000 0.346 435 c C 1.766 175.833 174.090 -0.038 0.000 1.245 435 c CA -0.496 55.797 56.329 -0.060 0.000 1.804 435 c CB 1.137 43.580 42.510 -0.111 0.000 2.279 435 c HN 0.746 nan 8.230 nan 0.000 0.498 436 A N -0.035 122.778 122.820 -0.012 0.000 1.968 436 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 436 A C 1.688 179.269 177.584 -0.005 0.000 1.169 436 A CA 1.946 53.982 52.037 -0.001 0.000 0.638 436 A CB -0.746 18.265 19.000 0.019 0.000 0.812 436 A HN 1.105 nan 8.150 nan 0.000 0.446 437 c N -1.763 116.830 118.600 -0.012 0.000 2.697 437 c HA 0.300 4.870 4.570 -0.000 0.000 0.267 437 c C 1.948 176.010 174.090 -0.047 0.000 1.278 437 c CA -0.039 56.281 56.329 -0.014 0.000 1.708 437 c CB -1.469 41.042 42.510 0.003 0.000 1.860 437 c HN 0.592 nan 8.230 nan 0.000 0.589 438 Q N 1.401 121.163 119.800 -0.064 0.000 2.297 438 Q HA 0.037 4.377 4.340 -0.000 0.000 0.204 438 Q C 2.490 178.464 176.000 -0.044 0.000 0.962 438 Q CA 1.274 57.031 55.803 -0.077 0.000 0.879 438 Q CB -0.046 28.637 28.738 -0.091 0.000 0.947 438 Q HN 0.851 nan 8.270 nan 0.000 0.462 439 A N 0.912 123.716 122.820 -0.025 0.000 1.902 439 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 439 A C 1.147 178.732 177.584 0.002 0.000 1.181 439 A CA 0.984 53.015 52.037 -0.010 0.000 0.623 439 A CB -0.095 18.904 19.000 -0.003 0.000 0.818 439 A HN 0.226 nan 8.150 nan 0.000 0.443 440 Q N 0.416 120.221 119.800 0.008 0.000 3.181 440 Q HA 0.576 4.916 4.340 -0.000 0.000 0.293 440 Q C -0.309 175.714 176.000 0.039 0.000 1.406 440 Q CA 0.364 56.186 55.803 0.031 0.000 1.026 440 Q CB 0.233 28.998 28.738 0.045 0.000 1.630 440 Q HN 0.497 nan 8.270 nan 0.000 0.553 441 A N 1.196 124.033 122.820 0.029 0.000 2.290 441 A HA 0.492 4.812 4.320 -0.000 0.000 0.310 441 A C -0.445 177.184 177.584 0.075 0.000 1.202 441 A CA -0.590 51.468 52.037 0.036 0.000 0.837 441 A CB 0.740 19.741 19.000 0.001 0.000 1.139 441 A HN 0.406 nan 8.150 nan 0.000 0.509 442 E N 3.608 123.887 120.200 0.132 0.000 2.173 442 E HA 0.378 4.728 4.350 -0.000 0.000 0.249 442 E C -2.516 174.150 176.600 0.109 0.000 0.923 442 E CA -1.980 54.495 56.400 0.126 0.000 0.754 442 E CB 0.943 30.739 29.700 0.160 0.000 1.177 442 E HN 0.466 nan 8.360 nan 0.000 0.430 443 P HA 0.159 nan 4.420 nan 0.000 0.277 443 P C -0.760 176.573 177.300 0.055 0.000 1.240 443 P CA -0.249 62.885 63.100 0.057 0.000 0.798 443 P CB 0.624 32.347 31.700 0.038 0.000 0.979 444 N N -1.955 116.776 118.700 0.052 0.000 2.740 444 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 444 N C -0.190 175.357 175.510 0.062 0.000 1.062 444 N CA 0.839 53.920 53.050 0.051 0.000 0.704 444 N CB -2.235 36.278 38.487 0.043 0.000 0.968 444 N HN 0.425 nan 8.380 nan 0.000 0.547 445 S N -0.393 115.340 115.700 0.055 0.000 2.523 445 S HA 0.152 4.622 4.470 -0.000 0.000 0.275 445 S C 1.518 176.120 174.600 0.002 0.000 1.281 445 S CA -0.262 57.950 58.200 0.020 0.000 1.050 445 S CB 0.489 63.673 63.200 -0.027 0.000 0.937 445 S HN 0.520 nan 8.310 nan 0.000 0.492 446 H N 4.072 123.131 119.070 -0.018 0.000 2.559 446 H HA 0.189 4.745 4.556 -0.000 0.000 0.273 446 H C 1.645 176.958 175.328 -0.026 0.000 1.000 446 H CA 0.721 56.759 56.048 -0.017 0.000 1.195 446 H CB 0.040 29.791 29.762 -0.019 0.000 1.368 446 H HN 0.553 nan 8.280 nan 0.000 0.592 447 R N 0.078 120.274 120.500 -0.507 0.000 2.115 447 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 447 R C 0.038 176.252 176.300 -0.143 0.000 1.100 447 R CA 0.749 56.622 56.100 -0.379 0.000 0.980 447 R CB -0.071 29.955 30.300 -0.458 0.000 0.875 447 R HN 0.265 nan 8.270 nan 0.000 0.445 448 c N 2.592 121.148 118.600 -0.073 0.000 2.281 448 c HA 0.244 4.814 4.570 -0.000 0.000 0.336 448 c C 0.914 175.016 174.090 0.020 0.000 1.217 448 c CA -0.998 55.337 56.329 0.011 0.000 1.730 448 c CB -0.405 42.145 42.510 0.067 0.000 2.338 448 c HN 0.616 nan 8.230 nan 0.000 0.521 449 N N 2.948 121.662 118.700 0.022 0.000 2.869 449 N HA -0.226 4.514 4.740 -0.000 0.000 0.185 449 N C -0.066 175.463 175.510 0.032 0.000 0.446 449 N CA 2.318 55.385 53.050 0.027 0.000 1.773 449 N CB -0.766 37.739 38.487 0.030 0.000 1.411 449 N HN 0.743 nan 8.380 nan 0.000 0.389 450 N N 0.809 119.532 118.700 0.038 0.000 2.604 450 N HA 0.396 5.136 4.740 -0.000 0.000 0.284 450 N C -0.137 175.405 175.510 0.053 0.000 1.716 450 N CA 0.642 53.721 53.050 0.049 0.000 0.859 450 N CB 0.325 38.834 38.487 0.037 0.000 1.403 450 N HN 0.907 nan 8.380 nan 0.000 0.501 451 G N 1.179 110.014 108.800 0.060 0.000 2.198 451 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 451 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 451 G C 0.609 175.535 174.900 0.043 0.000 1.042 451 G CA 0.053 45.188 45.100 0.058 0.000 0.791 451 G HN 0.371 nan 8.290 nan 0.000 0.502 452 N N 0.006 118.729 118.700 0.039 0.000 2.220 452 N HA 0.256 4.996 4.740 -0.000 0.000 0.195 452 N C 1.035 176.565 175.510 0.034 0.000 1.123 452 N CA 0.971 54.041 53.050 0.032 0.000 0.874 452 N CB 0.997 39.501 38.487 0.028 0.000 0.995 452 N HN 0.763 nan 8.380 nan 0.000 0.498 453 G N -0.339 108.487 108.800 0.043 0.000 2.591 453 G HA2 0.452 4.412 3.960 -0.000 0.000 0.306 453 G HA3 0.452 4.412 3.960 -0.000 0.000 0.306 453 G C -0.633 174.308 174.900 0.069 0.000 1.334 453 G CA -0.210 44.920 45.100 0.050 0.000 0.981 453 G HN -0.155 nan 8.290 nan 0.000 0.491 454 T N 0.966 115.558 114.554 0.063 0.000 2.899 454 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 454 T C -0.860 173.920 174.700 0.133 0.000 1.033 454 T CA 0.199 62.348 62.100 0.082 0.000 1.084 454 T CB 1.143 70.035 68.868 0.039 0.000 0.979 454 T HN 0.337 nan 8.240 nan 0.000 0.532 455 F N 3.196 123.145 119.950 -0.001 0.000 2.426 455 F HA 0.475 5.002 4.527 -0.000 0.000 0.348 455 F C -0.170 175.635 175.800 0.009 0.000 1.124 455 F CA -0.836 57.167 58.000 0.005 0.000 1.008 455 F CB 0.816 39.813 39.000 -0.004 0.000 1.139 455 F HN 0.675 nan 8.300 nan 0.000 0.452 456 E N 3.763 123.598 120.200 -0.609 0.000 2.321 456 E HA 0.403 4.753 4.350 -0.000 0.000 0.281 456 E C -0.613 175.689 176.600 -0.497 0.000 0.910 456 E CA -1.107 55.008 56.400 -0.477 0.000 0.770 456 E CB 0.900 30.465 29.700 -0.226 0.000 1.225 456 E HN 0.728 nan 8.360 nan 0.000 0.417 457 c N 2.929 121.310 118.600 -0.365 0.000 4.365 457 c HA -0.052 4.518 4.570 -0.000 0.000 0.299 457 c C 1.417 175.464 174.090 -0.072 0.000 1.409 457 c CA 0.878 57.145 56.329 -0.105 0.000 2.007 457 c CB -2.327 40.214 42.510 0.052 0.000 1.264 457 c HN 1.619 nan 8.230 nan 0.000 0.777 458 G N -1.657 106.901 108.800 -0.404 0.000 2.198 458 G HA2 0.025 3.985 3.960 -0.000 0.000 0.257 458 G HA3 0.025 3.985 3.960 -0.000 0.000 0.257 458 G C -0.307 174.587 174.900 -0.011 0.000 1.042 458 G CA 0.281 45.324 45.100 -0.096 0.000 0.791 458 G HN 1.588 nan 8.290 nan 0.000 0.502 459 V N -0.754 119.041 119.914 -0.198 0.000 2.851 459 V HA 0.504 4.624 4.120 -0.000 0.000 0.307 459 V C 0.621 176.735 176.094 0.034 0.000 1.129 459 V CA -0.837 61.486 62.300 0.039 0.000 0.932 459 V CB 1.897 33.825 31.823 0.175 0.000 1.024 459 V HN 0.447 nan 8.190 nan 0.000 0.426 460 c N 4.223 122.909 118.600 0.144 0.000 2.422 460 c HA 0.764 5.334 4.570 -0.000 0.000 0.364 460 c C 0.484 174.622 174.090 0.081 0.000 1.251 460 c CA -0.577 55.842 56.329 0.149 0.000 2.441 460 c CB 0.728 43.324 42.510 0.143 0.000 2.393 460 c HN 0.843 nan 8.230 nan 0.000 0.606 461 R N 0.000 120.541 120.500 0.068 0.000 2.786 461 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 461 R CA 0.000 56.124 56.100 0.040 0.000 0.921 461 R CB 0.000 30.311 30.300 0.018 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535