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 2bi1_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQVFNFNAGP SALPKPALER AQKELLNFND TQMSVMELSH RSQSYEEVHE DATA SEQUENCE QAQNLLRELL QIPNDYQILF LQGGASLQFT MLPMNLLTKG TIGNYVLTGS DATA SEQUENCE WSEKALKEAK LLGETHIAAS TKANSYQSIP DFSEFQLNEN DAYLHITSNN DATA SEQUENCE TIYGTQYQNF PEINHAPLIA DMSSDILSRP LKVNQFGMIY AGAQKNLGPS DATA SEQUENCE GVTVVIVKKD LLXXXVEQVP TMLQYATHIK SDSLYNTPPT FSIYMLRNVL DATA SEQUENCE DWIKDLGGAE AIAKQNEEKA KIIYDTIDES NGFYVGHAEK GSRSLMNVTF DATA SEQUENCE NLRNEELNQQ FLAKAKEQGF VGLNGHRSVG GCRASIYNAV PIDACIALRE DATA SEQUENCE LMIQFKENA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.506 176.600 -0.157 0.000 0.988 2 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 2 K CB 0.000 32.455 32.500 -0.076 0.000 1.064 3 Q N 0.607 120.287 119.800 -0.199 0.000 2.279 3 Q HA 0.679 5.024 4.340 0.008 0.000 0.256 3 Q C -0.651 175.007 176.000 -0.570 0.000 0.937 3 Q CA -0.317 55.254 55.803 -0.387 0.000 0.933 3 Q CB 1.692 30.241 28.738 -0.314 0.000 1.189 3 Q HN 0.373 nan 8.270 nan 0.000 0.417 4 V N 5.079 124.532 119.914 -0.768 0.000 2.760 4 V HA 0.526 4.651 4.120 0.008 0.000 0.309 4 V C -1.253 174.301 176.094 -0.900 0.000 1.077 4 V CA -0.699 61.205 62.300 -0.661 0.000 0.910 4 V CB 1.604 33.237 31.823 -0.317 0.000 1.008 4 V HN 0.662 nan 8.190 nan 0.000 0.424 5 F N 2.943 122.755 119.950 -0.231 0.000 2.445 5 F HA 0.452 4.982 4.527 0.005 0.000 0.348 5 F C 0.364 176.134 175.800 -0.051 0.000 1.125 5 F CA -0.587 57.298 58.000 -0.192 0.000 0.983 5 F CB 1.409 40.266 39.000 -0.239 0.000 1.198 5 F HN 0.406 nan 8.300 nan 0.000 0.436 6 N N 3.762 122.429 118.700 -0.055 0.000 2.602 6 N HA 0.167 4.912 4.740 0.008 0.000 0.238 6 N C -0.451 174.966 175.510 -0.156 0.000 1.084 6 N CA -0.217 52.806 53.050 -0.045 0.000 0.952 6 N CB -0.034 38.409 38.487 -0.074 0.000 1.244 6 N HN 0.438 nan 8.380 nan 0.000 0.512 7 F N 0.736 120.759 119.950 0.123 0.000 2.660 7 F HA 0.280 4.811 4.527 0.006 0.000 0.297 7 F C 0.876 176.708 175.800 0.052 0.000 1.132 7 F CA -0.672 57.376 58.000 0.080 0.000 1.372 7 F CB -0.225 38.843 39.000 0.114 0.000 1.003 7 F HN 0.229 nan 8.300 nan 0.000 0.524 8 N N 0.888 119.691 118.700 0.172 0.000 2.407 8 N HA 0.033 4.778 4.740 0.008 0.000 0.250 8 N C 1.033 176.663 175.510 0.200 0.000 1.236 8 N CA 0.463 53.609 53.050 0.160 0.000 0.879 8 N CB 1.201 39.763 38.487 0.124 0.000 1.088 8 N HN 0.269 nan 8.380 nan 0.000 0.450 9 A N 1.058 124.013 122.820 0.226 0.000 2.275 9 A HA 0.405 4.730 4.320 0.008 0.000 0.212 9 A C 0.742 178.576 177.584 0.417 0.000 1.201 9 A CA 0.674 52.908 52.037 0.329 0.000 0.843 9 A CB -0.146 19.006 19.000 0.253 0.000 0.873 9 A HN 0.737 nan 8.150 nan 0.000 0.492 10 G N 0.316 109.275 108.800 0.266 0.000 2.163 10 G HA2 0.358 4.323 3.960 0.008 0.000 0.191 10 G HA3 0.358 4.323 3.960 0.008 0.000 0.191 10 G C -2.998 171.962 174.900 0.100 0.000 1.517 10 G CA -0.755 44.430 45.100 0.141 0.000 1.024 10 G HN 0.115 nan 8.290 nan 0.000 0.664 11 P HA 0.654 nan 4.420 nan 0.000 0.272 11 P C 0.149 177.494 177.300 0.074 0.000 1.254 11 P CA -0.170 62.951 63.100 0.035 0.000 0.795 11 P CB 0.778 32.489 31.700 0.018 0.000 1.022 12 S N -1.557 114.177 115.700 0.057 0.000 2.671 12 S HA 0.666 5.141 4.470 0.008 0.000 0.277 12 S C -0.957 173.663 174.600 0.034 0.000 1.165 12 S CA -0.668 57.596 58.200 0.106 0.000 0.822 12 S CB 1.148 64.494 63.200 0.244 0.000 1.150 12 S HN 0.632 nan 8.310 nan 0.000 0.479 13 A N 0.804 123.638 122.820 0.023 0.000 2.561 13 A HA 0.458 4.783 4.320 0.008 0.000 0.234 13 A C -0.489 177.040 177.584 -0.091 0.000 1.055 13 A CA 0.422 52.429 52.037 -0.051 0.000 0.756 13 A CB -0.555 18.396 19.000 -0.081 0.000 0.986 13 A HN 0.621 nan 8.150 nan 0.000 0.505 14 L N 2.215 123.347 121.223 -0.151 0.000 2.301 14 L HA 0.468 4.813 4.340 0.008 0.000 0.264 14 L C -2.270 174.373 176.870 -0.378 0.000 1.016 14 L CA -2.324 52.371 54.840 -0.242 0.000 0.821 14 L CB 1.993 43.936 42.059 -0.194 0.000 1.346 14 L HN 0.410 nan 8.230 nan 0.000 0.429 15 P HA 0.102 nan 4.420 nan 0.000 0.267 15 P C -0.068 176.931 177.300 -0.501 0.000 1.209 15 P CA -0.140 62.396 63.100 -0.940 0.000 0.763 15 P CB 0.599 31.217 31.700 -1.804 0.000 0.816 16 K N 4.361 124.565 120.400 -0.327 0.000 2.044 16 K HA -0.162 4.162 4.320 0.008 0.000 0.210 16 K C -0.826 175.700 176.600 -0.123 0.000 1.049 16 K CA 2.085 58.273 56.287 -0.166 0.000 0.927 16 K CB -1.515 30.934 32.500 -0.085 0.000 0.713 16 K HN 0.466 nan 8.250 nan 0.000 0.443 17 P HA -0.138 nan 4.420 nan 0.000 0.218 17 P C 0.952 178.230 177.300 -0.037 0.000 1.149 17 P CA 1.459 64.558 63.100 -0.003 0.000 0.817 17 P CB 0.029 31.812 31.700 0.139 0.000 0.785 18 A N -0.826 121.912 122.820 -0.136 0.000 1.930 18 A HA -0.133 4.192 4.320 0.008 0.000 0.217 18 A C 2.191 179.720 177.584 -0.092 0.000 1.175 18 A CA 1.308 53.269 52.037 -0.128 0.000 0.627 18 A CB -1.559 17.314 19.000 -0.212 0.000 0.815 18 A HN 0.128 nan 8.150 nan 0.000 0.443 19 L N -0.974 120.194 121.223 -0.092 0.000 2.131 19 L HA -0.127 4.218 4.340 0.008 0.000 0.206 19 L C 2.573 179.453 176.870 0.017 0.000 1.087 19 L CA 1.214 56.037 54.840 -0.029 0.000 0.767 19 L CB -0.392 41.638 42.059 -0.049 0.000 0.917 19 L HN 0.457 nan 8.230 nan 0.000 0.441 20 E N -0.237 119.964 120.200 0.001 0.000 2.077 20 E HA -0.276 4.079 4.350 0.008 0.000 0.193 20 E C 2.218 178.852 176.600 0.056 0.000 0.989 20 E CA 1.034 57.449 56.400 0.026 0.000 0.800 20 E CB -0.080 29.629 29.700 0.015 0.000 0.746 20 E HN 0.300 nan 8.360 nan 0.000 0.452 21 R N 0.790 121.325 120.500 0.058 0.000 2.081 21 R HA -0.160 4.185 4.340 0.008 0.000 0.235 21 R C 2.270 178.673 176.300 0.172 0.000 1.131 21 R CA 1.383 57.541 56.100 0.096 0.000 0.960 21 R CB -0.235 30.109 30.300 0.074 0.000 0.856 21 R HN 0.144 nan 8.270 nan 0.000 0.436 22 A N 0.830 123.760 122.820 0.184 0.000 1.908 22 A HA -0.269 4.056 4.320 0.008 0.000 0.218 22 A C 2.127 179.860 177.584 0.249 0.000 1.181 22 A CA 1.696 53.930 52.037 0.329 0.000 0.627 22 A CB -0.714 18.482 19.000 0.326 0.000 0.818 22 A HN 0.614 nan 8.150 nan 0.000 0.445 23 Q N -0.343 119.551 119.800 0.158 0.000 2.050 23 Q HA -0.246 4.099 4.340 0.008 0.000 0.202 23 Q C 2.169 178.227 176.000 0.097 0.000 0.980 23 Q CA 2.106 57.974 55.803 0.108 0.000 0.840 23 Q CB -0.185 28.593 28.738 0.067 0.000 0.898 23 Q HN 0.678 nan 8.270 nan 0.000 0.424 24 K N 0.444 120.902 120.400 0.097 0.000 2.063 24 K HA -0.189 4.136 4.320 0.008 0.000 0.208 24 K C 1.221 177.876 176.600 0.092 0.000 1.048 24 K CA 1.819 58.154 56.287 0.080 0.000 0.928 24 K CB 0.006 32.551 32.500 0.074 0.000 0.713 24 K HN 0.411 nan 8.250 nan 0.000 0.442 25 E N 0.368 120.650 120.200 0.138 0.000 2.496 25 E HA -0.009 4.345 4.350 0.008 0.000 0.200 25 E C 1.362 178.048 176.600 0.143 0.000 1.016 25 E CA -0.167 56.320 56.400 0.145 0.000 0.962 25 E CB 0.161 29.982 29.700 0.201 0.000 1.071 25 E HN 0.157 nan 8.360 nan 0.000 0.457 26 L N 0.608 121.900 121.223 0.114 0.000 2.131 26 L HA -0.092 4.253 4.340 0.008 0.000 0.210 26 L C 1.860 178.753 176.870 0.039 0.000 1.092 26 L CA 1.562 56.450 54.840 0.079 0.000 0.759 26 L CB -0.014 42.078 42.059 0.054 0.000 0.903 26 L HN 0.317 nan 8.230 nan 0.000 0.435 27 L N -1.641 119.608 121.223 0.043 0.000 2.463 27 L HA 0.150 4.495 4.340 0.008 0.000 0.219 27 L C 0.312 177.209 176.870 0.045 0.000 1.088 27 L CA 0.095 54.951 54.840 0.027 0.000 0.849 27 L CB -0.083 41.986 42.059 0.016 0.000 1.012 27 L HN 0.266 nan 8.230 nan 0.000 0.468 28 N N 0.194 118.935 118.700 0.068 0.000 2.675 28 N HA 0.115 4.860 4.740 0.008 0.000 0.254 28 N C -1.349 174.221 175.510 0.100 0.000 1.224 28 N CA -0.482 52.609 53.050 0.068 0.000 0.777 28 N CB 0.583 39.090 38.487 0.033 0.000 1.256 28 N HN -0.058 nan 8.380 nan 0.000 0.531 29 F N 3.573 123.516 119.950 -0.011 0.000 2.438 29 F HA 0.341 4.873 4.527 0.008 0.000 0.356 29 F C 1.120 176.929 175.800 0.014 0.000 1.099 29 F CA -0.070 57.924 58.000 -0.009 0.000 1.185 29 F CB 0.434 39.400 39.000 -0.057 0.000 1.115 29 F HN 0.557 nan 8.300 nan 0.000 0.526 30 N N 4.379 122.593 118.700 -0.809 0.000 2.721 30 N HA -0.266 4.479 4.740 0.008 0.000 0.249 30 N C -0.210 175.125 175.510 -0.291 0.000 1.072 30 N CA 1.379 54.008 53.050 -0.702 0.000 0.710 30 N CB -1.191 36.609 38.487 -1.144 0.000 0.993 30 N HN 0.855 nan 8.380 nan 0.000 0.547 31 D N -3.487 116.815 120.400 -0.164 0.000 2.983 31 D HA -0.229 4.416 4.640 0.008 0.000 0.225 31 D C 0.990 177.266 176.300 -0.040 0.000 1.174 31 D CA 1.531 55.485 54.000 -0.076 0.000 0.831 31 D CB -1.694 39.065 40.800 -0.067 0.000 1.104 31 D HN 0.763 nan 8.370 nan 0.000 0.421 32 T N -3.536 111.005 114.554 -0.021 0.000 3.081 32 T HA -0.062 4.293 4.350 0.008 0.000 0.255 32 T C 1.121 175.841 174.700 0.034 0.000 1.113 32 T CA 0.758 62.874 62.100 0.027 0.000 1.082 32 T CB 0.450 69.371 68.868 0.090 0.000 0.939 32 T HN 0.128 nan 8.240 nan 0.000 0.506 33 Q N -0.418 119.401 119.800 0.030 0.000 2.465 33 Q HA -0.125 4.220 4.340 0.008 0.000 0.248 33 Q C -0.313 175.709 176.000 0.037 0.000 0.819 33 Q CA 1.016 56.836 55.803 0.028 0.000 1.219 33 Q CB -2.327 26.421 28.738 0.016 0.000 1.472 33 Q HN 0.663 nan 8.270 nan 0.000 0.630 34 M N -0.617 119.020 119.600 0.062 0.000 2.591 34 M HA 0.435 4.920 4.480 0.008 0.000 0.306 34 M C 0.354 176.703 176.300 0.083 0.000 1.190 34 M CA -0.564 54.771 55.300 0.059 0.000 0.889 34 M CB 2.242 34.877 32.600 0.059 0.000 1.728 34 M HN 0.021 nan 8.290 nan 0.000 0.458 35 S N 0.249 115.970 115.700 0.034 0.000 2.584 35 S HA 0.105 4.580 4.470 0.008 0.000 0.270 35 S C 0.983 175.564 174.600 -0.031 0.000 1.346 35 S CA -0.457 57.748 58.200 0.007 0.000 1.018 35 S CB 1.047 64.218 63.200 -0.048 0.000 0.899 35 S HN 0.617 nan 8.310 nan 0.000 0.542 36 V N 5.332 125.139 119.914 -0.177 0.000 2.469 36 V HA -0.166 3.959 4.120 0.008 0.000 0.251 36 V C 2.060 178.049 176.094 -0.175 0.000 1.064 36 V CA 2.256 64.311 62.300 -0.408 0.000 1.066 36 V CB -0.538 30.677 31.823 -1.014 0.000 0.667 36 V HN 0.949 nan 8.190 nan 0.000 0.461 37 M N -0.933 118.606 119.600 -0.100 0.000 2.549 37 M HA -0.107 4.378 4.480 0.008 0.000 0.260 37 M C 1.524 177.777 176.300 -0.077 0.000 1.076 37 M CA 1.457 56.708 55.300 -0.081 0.000 1.090 37 M CB -0.135 32.379 32.600 -0.143 0.000 1.418 37 M HN 0.415 nan 8.290 nan 0.000 0.486 38 E N -0.118 120.048 120.200 -0.057 0.000 2.498 38 E HA 0.217 4.572 4.350 0.008 0.000 0.203 38 E C -0.221 176.371 176.600 -0.013 0.000 1.013 38 E CA -0.172 56.208 56.400 -0.034 0.000 0.927 38 E CB 0.528 30.216 29.700 -0.019 0.000 1.012 38 E HN 0.419 nan 8.360 nan 0.000 0.482 39 L N 1.022 122.236 121.223 -0.014 0.000 2.357 39 L HA 0.222 4.567 4.340 0.008 0.000 0.273 39 L C 0.641 177.515 176.870 0.007 0.000 1.080 39 L CA -0.609 54.244 54.840 0.022 0.000 0.803 39 L CB 1.334 43.434 42.059 0.069 0.000 1.174 39 L HN -0.073 nan 8.230 nan 0.000 0.443 40 S N 0.805 116.522 115.700 0.030 0.000 2.560 40 S HA -0.029 4.446 4.470 0.008 0.000 0.284 40 S C 1.313 175.936 174.600 0.039 0.000 1.327 40 S CA -0.514 57.706 58.200 0.033 0.000 1.055 40 S CB 0.339 63.534 63.200 -0.008 0.000 0.868 40 S HN 0.763 nan 8.310 nan 0.000 0.506 41 H N 4.951 123.952 119.070 -0.115 0.000 2.559 41 H HA 0.161 4.722 4.556 0.008 0.000 0.273 41 H C 0.975 176.350 175.328 0.079 0.000 1.000 41 H CA 0.455 56.426 56.048 -0.129 0.000 1.195 41 H CB -0.126 29.482 29.762 -0.257 0.000 1.368 41 H HN 0.617 nan 8.280 nan 0.000 0.592 42 R N 1.517 121.799 120.500 -0.364 0.000 2.362 42 R HA 0.100 4.445 4.340 0.008 0.000 0.227 42 R C 0.566 176.829 176.300 -0.061 0.000 0.905 42 R CA 0.369 56.320 56.100 -0.249 0.000 1.067 42 R CB 0.442 30.543 30.300 -0.332 0.000 1.078 42 R HN 0.323 nan 8.270 nan 0.000 0.516 43 S N 0.030 115.740 115.700 0.017 0.000 2.585 43 S HA 0.021 4.496 4.470 0.008 0.000 0.273 43 S C 1.099 175.750 174.600 0.086 0.000 1.339 43 S CA -0.542 57.693 58.200 0.058 0.000 1.028 43 S CB 2.043 65.297 63.200 0.091 0.000 0.906 43 S HN 0.155 nan 8.310 nan 0.000 0.528 44 Q N 1.232 121.072 119.800 0.066 0.000 2.167 44 Q HA -0.105 4.240 4.340 0.008 0.000 0.202 44 Q C 1.990 178.049 176.000 0.099 0.000 0.970 44 Q CA 1.585 57.427 55.803 0.065 0.000 0.855 44 Q CB -0.323 28.444 28.738 0.048 0.000 0.911 44 Q HN 0.913 nan 8.270 nan 0.000 0.438 45 S N 0.063 115.847 115.700 0.140 0.000 2.356 45 S HA -0.190 4.285 4.470 0.008 0.000 0.223 45 S C 1.555 176.303 174.600 0.247 0.000 1.032 45 S CA 1.363 59.696 58.200 0.222 0.000 1.005 45 S CB -0.564 62.796 63.200 0.266 0.000 0.867 45 S HN 0.523 nan 8.310 nan 0.000 0.449 46 Y N 2.217 122.586 120.300 0.115 0.000 2.200 46 Y HA -0.061 4.494 4.550 0.008 0.000 0.290 46 Y C 2.170 178.144 175.900 0.124 0.000 1.137 46 Y CA 1.443 59.593 58.100 0.083 0.000 1.163 46 Y CB -0.443 38.048 38.460 0.051 0.000 0.988 46 Y HN 0.257 nan 8.280 nan 0.000 0.518 47 E N -0.038 120.129 120.200 -0.055 0.000 2.153 47 E HA -0.235 4.120 4.350 0.008 0.000 0.194 47 E C 1.952 178.503 176.600 -0.083 0.000 0.988 47 E CA 1.473 57.812 56.400 -0.102 0.000 0.811 47 E CB -0.076 29.631 29.700 0.012 0.000 0.746 47 E HN 0.636 nan 8.360 nan 0.000 0.466 48 E N -0.058 120.127 120.200 -0.024 0.000 2.106 48 E HA -0.144 4.210 4.350 0.008 0.000 0.192 48 E C 2.077 178.681 176.600 0.005 0.000 0.984 48 E CA 0.855 57.267 56.400 0.020 0.000 0.806 48 E CB 0.173 29.915 29.700 0.069 0.000 0.750 48 E HN 0.045 nan 8.360 nan 0.000 0.458 49 V N 0.398 120.284 119.914 -0.048 0.000 2.307 49 V HA -0.267 3.858 4.120 0.008 0.000 0.245 49 V C 2.129 178.160 176.094 -0.104 0.000 1.045 49 V CA 2.168 64.443 62.300 -0.041 0.000 1.024 49 V CB -0.550 31.251 31.823 -0.037 0.000 0.651 49 V HN 0.330 nan 8.190 nan 0.000 0.449 50 H N 0.731 119.542 119.070 -0.431 0.000 2.289 50 H HA -0.259 4.302 4.556 0.008 0.000 0.296 50 H C 2.358 177.720 175.328 0.057 0.000 1.091 50 H CA 2.506 58.435 56.048 -0.199 0.000 1.274 50 H CB -0.023 29.553 29.762 -0.310 0.000 1.364 50 H HN 0.632 nan 8.280 nan 0.000 0.490 51 E N -0.341 119.914 120.200 0.091 0.000 2.107 51 E HA -0.218 4.137 4.350 0.008 0.000 0.191 51 E C 2.376 179.000 176.600 0.040 0.000 0.982 51 E CA 1.023 57.461 56.400 0.064 0.000 0.809 51 E CB -0.176 29.562 29.700 0.063 0.000 0.756 51 E HN 0.640 nan 8.360 nan 0.000 0.459 52 Q N -0.036 119.784 119.800 0.034 0.000 2.124 52 Q HA -0.189 4.156 4.340 0.008 0.000 0.202 52 Q C 2.114 178.134 176.000 0.032 0.000 0.977 52 Q CA 1.499 57.320 55.803 0.030 0.000 0.850 52 Q CB -0.192 28.566 28.738 0.033 0.000 0.901 52 Q HN 0.449 nan 8.270 nan 0.000 0.429 53 A N 0.490 123.335 122.820 0.042 0.000 1.898 53 A HA -0.236 4.089 4.320 0.008 0.000 0.216 53 A C 1.906 179.604 177.584 0.190 0.000 1.181 53 A CA 1.518 53.594 52.037 0.065 0.000 0.620 53 A CB -0.460 18.515 19.000 -0.042 0.000 0.819 53 A HN 0.476 nan 8.150 nan 0.000 0.442 54 Q N -0.306 119.606 119.800 0.188 0.000 2.050 54 Q HA -0.169 4.176 4.340 0.008 0.000 0.202 54 Q C 1.908 177.920 176.000 0.020 0.000 0.980 54 Q CA 1.462 57.293 55.803 0.047 0.000 0.840 54 Q CB -0.247 28.418 28.738 -0.122 0.000 0.898 54 Q HN 0.616 nan 8.270 nan 0.000 0.424 55 N N 0.712 119.424 118.700 0.019 0.000 2.104 55 N HA -0.151 4.594 4.740 0.008 0.000 0.190 55 N C 1.770 177.286 175.510 0.009 0.000 1.024 55 N CA 1.106 54.162 53.050 0.010 0.000 0.853 55 N CB -0.295 38.200 38.487 0.013 0.000 1.008 55 N HN 0.202 nan 8.380 nan 0.000 0.424 56 L N 0.288 121.521 121.223 0.017 0.000 2.056 56 L HA -0.093 4.252 4.340 0.008 0.000 0.207 56 L C 2.227 179.102 176.870 0.008 0.000 1.078 56 L CA 0.693 55.539 54.840 0.009 0.000 0.749 56 L CB -0.396 41.667 42.059 0.007 0.000 0.901 56 L HN 0.120 nan 8.230 nan 0.000 0.433 57 L N -0.545 120.691 121.223 0.022 0.000 2.046 57 L HA -0.231 4.114 4.340 0.008 0.000 0.208 57 L C 2.851 179.712 176.870 -0.014 0.000 1.077 57 L CA 1.248 56.094 54.840 0.011 0.000 0.747 57 L CB -0.392 41.690 42.059 0.038 0.000 0.896 57 L HN 0.217 nan 8.230 nan 0.000 0.432 58 R N 0.073 120.564 120.500 -0.015 0.000 2.073 58 R HA -0.236 4.109 4.340 0.008 0.000 0.234 58 R C 2.262 178.547 176.300 -0.025 0.000 1.134 58 R CA 1.929 58.014 56.100 -0.026 0.000 0.952 58 R CB -0.159 30.130 30.300 -0.018 0.000 0.850 58 R HN 0.392 nan 8.270 nan 0.000 0.433 59 E N 0.275 120.466 120.200 -0.016 0.000 2.031 59 E HA -0.202 4.152 4.350 0.008 0.000 0.193 59 E C 2.008 178.596 176.600 -0.020 0.000 0.994 59 E CA 1.336 57.727 56.400 -0.015 0.000 0.800 59 E CB -0.069 29.625 29.700 -0.011 0.000 0.752 59 E HN 0.395 nan 8.360 nan 0.000 0.447 60 L N 0.323 121.534 121.223 -0.019 0.000 2.156 60 L HA -0.089 4.256 4.340 0.008 0.000 0.208 60 L C 2.201 179.056 176.870 -0.026 0.000 1.095 60 L CA 0.601 55.429 54.840 -0.021 0.000 0.770 60 L CB -0.009 42.040 42.059 -0.016 0.000 0.914 60 L HN 0.225 nan 8.230 nan 0.000 0.439 61 L N -1.052 120.149 121.223 -0.036 0.000 2.607 61 L HA 0.092 4.437 4.340 0.008 0.000 0.228 61 L C 0.356 177.191 176.870 -0.058 0.000 1.123 61 L CA -0.020 54.790 54.840 -0.051 0.000 0.890 61 L CB -0.011 42.002 42.059 -0.077 0.000 1.103 61 L HN 0.255 nan 8.230 nan 0.000 0.468 62 Q N 1.131 120.904 119.800 -0.046 0.000 2.443 62 Q HA -0.194 4.151 4.340 0.008 0.000 0.337 62 Q C -0.330 175.626 176.000 -0.074 0.000 1.401 62 Q CA 0.395 56.171 55.803 -0.045 0.000 0.943 62 Q CB -1.277 27.442 28.738 -0.031 0.000 1.177 62 Q HN 0.478 nan 8.270 nan 0.000 0.394 63 I N 1.557 122.075 120.570 -0.086 0.000 2.452 63 I HA 0.162 4.337 4.170 0.008 0.000 0.287 63 I C -1.627 174.454 176.117 -0.060 0.000 1.079 63 I CA -1.925 59.294 61.300 -0.135 0.000 1.387 63 I CB 0.304 38.235 38.000 -0.116 0.000 1.404 63 I HN 0.025 nan 8.210 nan 0.000 0.522 64 P HA 0.086 nan 4.420 nan 0.000 0.271 64 P C 0.248 177.635 177.300 0.145 0.000 1.233 64 P CA -0.254 62.894 63.100 0.080 0.000 0.789 64 P CB 0.499 32.300 31.700 0.168 0.000 0.951 65 N N 1.119 119.877 118.700 0.097 0.000 2.272 65 N HA -0.147 4.598 4.740 0.008 0.000 0.185 65 N C 0.737 176.291 175.510 0.074 0.000 1.014 65 N CA 1.286 54.378 53.050 0.070 0.000 0.870 65 N CB -0.595 37.916 38.487 0.039 0.000 0.975 65 N HN 0.564 nan 8.380 nan 0.000 0.433 66 D N -1.253 119.204 120.400 0.095 0.000 2.328 66 D HA -0.079 4.566 4.640 0.008 0.000 0.226 66 D C -0.326 175.892 176.300 -0.136 0.000 1.066 66 D CA -0.016 53.972 54.000 -0.019 0.000 0.861 66 D CB -0.640 40.121 40.800 -0.065 0.000 0.912 66 D HN 0.163 nan 8.370 nan 0.000 0.521 67 Y N 0.545 120.825 120.300 -0.032 0.000 2.387 67 Y HA 0.412 4.967 4.550 0.008 0.000 0.336 67 Y C 0.600 176.467 175.900 -0.055 0.000 1.067 67 Y CA -1.099 56.974 58.100 -0.045 0.000 1.114 67 Y CB 1.449 39.882 38.460 -0.046 0.000 1.208 67 Y HN -0.176 nan 8.280 nan 0.000 0.458 68 Q N 2.262 122.093 119.800 0.051 0.000 2.257 68 Q HA 0.680 5.025 4.340 0.008 0.000 0.262 68 Q C -1.617 174.364 176.000 -0.032 0.000 0.997 68 Q CA -0.658 55.144 55.803 -0.002 0.000 0.873 68 Q CB 1.224 29.947 28.738 -0.025 0.000 1.312 68 Q HN 0.716 nan 8.270 nan 0.000 0.450 69 I N 4.240 124.743 120.570 -0.111 0.000 2.355 69 I HA 0.315 4.489 4.170 0.008 0.000 0.288 69 I C -0.840 175.054 176.117 -0.372 0.000 0.999 69 I CA -0.444 60.726 61.300 -0.217 0.000 1.163 69 I CB 1.046 38.888 38.000 -0.263 0.000 1.316 69 I HN 0.464 nan 8.210 nan 0.000 0.454 70 L N 6.079 127.131 121.223 -0.285 0.000 2.334 70 L HA 0.576 4.921 4.340 0.008 0.000 0.273 70 L C -0.958 175.776 176.870 -0.226 0.000 1.013 70 L CA -0.575 54.117 54.840 -0.247 0.000 0.816 70 L CB 1.592 43.633 42.059 -0.031 0.000 1.278 70 L HN 0.444 nan 8.230 nan 0.000 0.431 71 F N 3.442 123.396 119.950 0.007 0.000 2.382 71 F HA 0.534 5.066 4.527 0.009 0.000 0.361 71 F C -0.138 175.653 175.800 -0.016 0.000 1.109 71 F CA -0.710 57.285 58.000 -0.008 0.000 1.031 71 F CB 1.245 40.244 39.000 -0.002 0.000 1.234 71 F HN 0.149 nan 8.300 nan 0.000 0.445 72 L N 2.757 124.049 121.223 0.114 0.000 2.303 72 L HA 0.521 4.866 4.340 0.008 0.000 0.266 72 L C -0.386 176.473 176.870 -0.018 0.000 1.011 72 L CA -1.107 53.707 54.840 -0.043 0.000 0.818 72 L CB 2.095 44.063 42.059 -0.152 0.000 1.326 72 L HN 0.530 nan 8.230 nan 0.000 0.435 73 Q N -0.268 119.504 119.800 -0.047 0.000 2.180 73 Q HA 0.523 4.868 4.340 0.008 0.000 0.241 73 Q C 0.592 176.557 176.000 -0.059 0.000 0.970 73 Q CA 0.103 55.883 55.803 -0.037 0.000 0.919 73 Q CB 1.499 30.224 28.738 -0.023 0.000 1.222 73 Q HN 0.909 nan 8.270 nan 0.000 0.482 74 G N -0.589 108.178 108.800 -0.054 0.000 2.179 74 G HA2 -0.065 3.900 3.960 0.008 0.000 0.220 74 G HA3 -0.065 3.900 3.960 0.008 0.000 0.220 74 G C 0.432 175.277 174.900 -0.090 0.000 0.990 74 G CA -0.099 44.962 45.100 -0.065 0.000 0.646 74 G HN 1.295 nan 8.290 nan 0.000 0.517 75 G N -0.953 107.791 108.800 -0.093 0.000 2.829 75 G HA2 0.323 4.288 3.960 0.008 0.000 0.628 75 G HA3 0.323 4.288 3.960 0.008 0.000 0.628 75 G C 1.142 175.936 174.900 -0.176 0.000 1.412 75 G CA 0.962 45.988 45.100 -0.123 0.000 0.864 75 G HN 1.879 nan 8.290 nan 0.000 0.544 76 A N -0.278 122.415 122.820 -0.211 0.000 1.978 76 A HA 0.117 4.442 4.320 0.008 0.000 0.220 76 A C 2.779 179.953 177.584 -0.684 0.000 1.170 76 A CA 2.902 54.790 52.037 -0.248 0.000 0.636 76 A CB -0.637 18.239 19.000 -0.206 0.000 0.810 76 A HN 1.598 nan 8.150 nan 0.000 0.448 77 S N -0.722 114.586 115.700 -0.654 0.000 2.382 77 S HA -0.144 4.331 4.470 0.008 0.000 0.228 77 S C 1.781 176.134 174.600 -0.411 0.000 1.027 77 S CA 1.451 59.209 58.200 -0.737 0.000 0.991 77 S CB -0.341 62.732 63.200 -0.212 0.000 0.823 77 S HN 0.527 nan 8.310 nan 0.000 0.469 78 L N 1.669 122.736 121.223 -0.259 0.000 2.217 78 L HA 0.010 4.355 4.340 0.008 0.000 0.211 78 L C 2.122 178.892 176.870 -0.168 0.000 1.107 78 L CA 1.481 56.231 54.840 -0.149 0.000 0.783 78 L CB -0.528 41.461 42.059 -0.117 0.000 0.919 78 L HN 0.108 nan 8.230 nan 0.000 0.442 79 Q N -0.612 119.016 119.800 -0.288 0.000 2.170 79 Q HA -0.158 4.187 4.340 0.008 0.000 0.203 79 Q C 2.265 178.167 176.000 -0.164 0.000 0.976 79 Q CA 1.703 57.290 55.803 -0.361 0.000 0.858 79 Q CB -0.503 27.731 28.738 -0.839 0.000 0.907 79 Q HN 0.617 nan 8.270 nan 0.000 0.433 80 F N -0.183 119.702 119.950 -0.108 0.000 2.154 80 F HA -0.253 4.279 4.527 0.008 0.000 0.301 80 F C 2.490 178.290 175.800 -0.000 0.000 1.087 80 F CA 1.156 59.161 58.000 0.008 0.000 1.274 80 F CB -0.053 38.998 39.000 0.085 0.000 1.009 80 F HN 0.144 nan 8.300 nan 0.000 0.485 81 T N -0.847 113.802 114.554 0.159 0.000 3.039 81 T HA -0.008 4.347 4.350 0.008 0.000 0.250 81 T C 1.787 176.509 174.700 0.037 0.000 1.052 81 T CA 0.132 62.288 62.100 0.094 0.000 1.125 81 T CB -0.027 68.883 68.868 0.070 0.000 0.908 81 T HN 0.150 nan 8.240 nan 0.000 0.473 82 M N 0.645 120.229 119.600 -0.027 0.000 2.159 82 M HA -0.003 4.481 4.480 0.008 0.000 0.263 82 M C 1.975 178.279 176.300 0.008 0.000 1.063 82 M CA 1.329 56.568 55.300 -0.103 0.000 1.110 82 M CB -0.169 32.286 32.600 -0.241 0.000 1.374 82 M HN 0.359 nan 8.290 nan 0.000 0.411 83 L N 1.500 122.773 121.223 0.083 0.000 1.955 83 L HA -0.084 4.261 4.340 0.008 0.000 0.213 83 L C -0.986 175.949 176.870 0.109 0.000 1.072 83 L CA 2.253 57.160 54.840 0.112 0.000 0.755 83 L CB -2.003 40.014 42.059 -0.070 0.000 0.888 83 L HN 0.118 nan 8.230 nan 0.000 0.432 84 P HA -0.179 nan 4.420 nan 0.000 0.220 84 P C 2.006 179.408 177.300 0.171 0.000 1.148 84 P CA 1.726 64.985 63.100 0.264 0.000 0.803 84 P CB -0.227 31.647 31.700 0.290 0.000 0.782 85 M N -0.728 118.935 119.600 0.106 0.000 2.149 85 M HA -0.145 4.340 4.480 0.008 0.000 0.261 85 M C 1.879 178.218 176.300 0.065 0.000 1.064 85 M CA 1.643 56.979 55.300 0.060 0.000 1.102 85 M CB -0.569 32.034 32.600 0.005 0.000 1.369 85 M HN 0.030 nan 8.290 nan 0.000 0.408 86 N N -0.539 118.221 118.700 0.100 0.000 2.402 86 N HA 0.068 4.813 4.740 0.008 0.000 0.174 86 N C 1.482 177.077 175.510 0.143 0.000 1.027 86 N CA 0.951 54.078 53.050 0.130 0.000 0.891 86 N CB 0.534 39.178 38.487 0.261 0.000 1.016 86 N HN 0.345 nan 8.380 nan 0.000 0.439 87 L N 0.314 121.644 121.223 0.178 0.000 2.749 87 L HA 0.215 4.560 4.340 0.008 0.000 0.242 87 L C 0.081 177.083 176.870 0.220 0.000 1.103 87 L CA -0.043 54.914 54.840 0.196 0.000 0.906 87 L CB 0.610 42.808 42.059 0.232 0.000 1.228 87 L HN 0.004 nan 8.230 nan 0.000 0.517 88 L N 2.237 123.601 121.223 0.235 0.000 2.423 88 L HA 0.195 4.540 4.340 0.008 0.000 0.249 88 L C 0.735 177.663 176.870 0.096 0.000 1.276 88 L CA 0.011 54.956 54.840 0.174 0.000 1.199 88 L CB -0.378 41.812 42.059 0.219 0.000 1.407 88 L HN 0.071 nan 8.230 nan 0.000 0.410 89 T N -0.199 114.397 114.554 0.070 0.000 2.849 89 T HA 0.294 4.649 4.350 0.008 0.000 0.284 89 T C 0.294 175.012 174.700 0.030 0.000 1.004 89 T CA -0.825 61.303 62.100 0.046 0.000 1.021 89 T CB 0.843 69.733 68.868 0.037 0.000 1.013 89 T HN 0.481 nan 8.240 nan 0.000 0.527 90 K N 0.125 120.539 120.400 0.023 0.000 2.485 90 K HA 0.367 4.691 4.320 0.008 0.000 0.277 90 K C 1.458 178.065 176.600 0.010 0.000 0.990 90 K CA 1.109 57.406 56.287 0.017 0.000 0.994 90 K CB -0.583 31.926 32.500 0.015 0.000 0.906 90 K HN 1.168 nan 8.250 nan 0.000 0.488 91 G N 1.902 110.706 108.800 0.007 0.000 2.184 91 G HA2 -0.293 3.672 3.960 0.008 0.000 0.264 91 G HA3 -0.293 3.672 3.960 0.008 0.000 0.264 91 G C 0.124 175.020 174.900 -0.006 0.000 0.975 91 G CA 0.852 45.953 45.100 0.001 0.000 0.642 91 G HN 1.029 nan 8.290 nan 0.000 0.536 92 T N -1.835 112.715 114.554 -0.008 0.000 2.927 92 T HA 0.804 5.159 4.350 0.008 0.000 0.286 92 T C -0.180 174.494 174.700 -0.043 0.000 1.040 92 T CA -0.924 61.159 62.100 -0.029 0.000 1.010 92 T CB 2.657 71.507 68.868 -0.029 0.000 1.177 92 T HN 0.565 nan 8.240 nan 0.000 0.546 93 I N 0.527 121.044 120.570 -0.088 0.000 2.498 93 I HA 0.532 4.707 4.170 0.008 0.000 0.290 93 I C 0.565 176.537 176.117 -0.241 0.000 1.032 93 I CA -1.183 60.059 61.300 -0.096 0.000 1.073 93 I CB 2.135 40.090 38.000 -0.076 0.000 1.251 93 I HN 0.966 nan 8.210 nan 0.000 0.426 94 G N 3.837 112.518 108.800 -0.199 0.000 2.350 94 G HA2 0.208 4.173 3.960 0.008 0.000 0.306 94 G HA3 0.208 4.173 3.960 0.008 0.000 0.306 94 G C -0.557 174.296 174.900 -0.078 0.000 1.094 94 G CA -0.252 44.554 45.100 -0.491 0.000 0.953 94 G HN 0.513 nan 8.290 nan 0.000 0.420 95 N N 1.426 119.961 118.700 -0.276 0.000 2.419 95 N HA 0.422 5.167 4.740 0.008 0.000 0.277 95 N C -1.393 174.077 175.510 -0.066 0.000 1.006 95 N CA -0.476 52.598 53.050 0.039 0.000 0.923 95 N CB 0.911 39.429 38.487 0.052 0.000 1.140 95 N HN 0.367 nan 8.380 nan 0.000 0.488 96 Y N 1.040 121.402 120.300 0.104 0.000 2.393 96 Y HA 0.419 4.973 4.550 0.008 0.000 0.341 96 Y C 0.008 175.928 175.900 0.034 0.000 0.988 96 Y CA -0.869 57.303 58.100 0.119 0.000 1.078 96 Y CB 1.630 40.136 38.460 0.077 0.000 1.203 96 Y HN 0.108 nan 8.280 nan 0.000 0.453 97 V N 5.367 125.367 119.914 0.142 0.000 2.350 97 V HA 0.274 4.399 4.120 0.008 0.000 0.276 97 V C -0.213 175.992 176.094 0.185 0.000 1.028 97 V CA -0.771 61.556 62.300 0.045 0.000 0.860 97 V CB 0.738 32.513 31.823 -0.079 0.000 0.990 97 V HN 0.558 nan 8.190 nan 0.000 0.453 98 L N 5.576 126.899 121.223 0.166 0.000 2.261 98 L HA 0.403 4.747 4.340 0.008 0.000 0.289 98 L C 0.969 177.961 176.870 0.204 0.000 1.059 98 L CA -0.025 54.925 54.840 0.184 0.000 0.816 98 L CB 1.117 43.309 42.059 0.222 0.000 1.191 98 L HN 0.838 nan 8.230 nan 0.000 0.431 99 T N -1.665 112.900 114.554 0.019 0.000 3.170 99 T HA 0.537 4.892 4.350 0.008 0.000 0.288 99 T C 0.403 174.753 174.700 -0.584 0.000 0.992 99 T CA 0.036 62.111 62.100 -0.040 0.000 0.909 99 T CB 0.802 69.769 68.868 0.166 0.000 1.133 99 T HN 0.744 nan 8.240 nan 0.000 0.530 100 G N 0.842 108.936 108.800 -1.176 0.000 2.321 100 G HA2 0.378 4.343 3.960 0.008 0.000 0.296 100 G HA3 0.378 4.343 3.960 0.008 0.000 0.296 100 G C 0.441 174.932 174.900 -0.682 0.000 1.287 100 G CA 0.126 44.455 45.100 -1.285 0.000 0.846 100 G HN 0.205 nan 8.290 nan 0.000 0.508 101 S N -1.317 114.261 115.700 -0.203 0.000 2.406 101 S HA -0.051 4.424 4.470 0.008 0.000 0.228 101 S C 1.799 176.281 174.600 -0.197 0.000 1.020 101 S CA 1.918 60.027 58.200 -0.152 0.000 0.965 101 S CB -0.390 62.724 63.200 -0.143 0.000 0.798 101 S HN 0.579 nan 8.310 nan 0.000 0.488 102 W N 1.856 123.153 121.300 -0.005 0.000 2.374 102 W HA 0.019 4.684 4.660 0.008 0.000 0.288 102 W C 2.901 179.378 176.519 -0.071 0.000 1.218 102 W CA 0.741 58.108 57.345 0.036 0.000 1.245 102 W CB -0.388 29.159 29.460 0.145 0.000 1.126 102 W HN 0.279 nan 8.180 nan 0.000 0.545 103 S N 0.276 116.063 115.700 0.145 0.000 2.368 103 S HA -0.219 4.256 4.470 0.008 0.000 0.225 103 S C 1.427 175.995 174.600 -0.054 0.000 1.030 103 S CA 1.595 59.854 58.200 0.098 0.000 0.999 103 S CB -0.436 62.817 63.200 0.087 0.000 0.844 103 S HN 0.374 nan 8.310 nan 0.000 0.459 104 E N 0.782 120.935 120.200 -0.079 0.000 2.077 104 E HA -0.130 4.225 4.350 0.008 0.000 0.193 104 E C 2.038 178.528 176.600 -0.184 0.000 0.989 104 E CA 0.797 57.133 56.400 -0.106 0.000 0.800 104 E CB 0.005 29.675 29.700 -0.049 0.000 0.746 104 E HN 0.212 nan 8.360 nan 0.000 0.452 105 K N 0.342 120.628 120.400 -0.190 0.000 2.097 105 K HA -0.035 4.289 4.320 0.008 0.000 0.205 105 K C 2.019 178.319 176.600 -0.499 0.000 1.050 105 K CA 0.996 57.163 56.287 -0.199 0.000 0.938 105 K CB -0.326 32.202 32.500 0.047 0.000 0.718 105 K HN 0.084 nan 8.250 nan 0.000 0.442 106 A N 1.507 123.787 122.820 -0.901 0.000 1.873 106 A HA -0.130 4.195 4.320 0.008 0.000 0.215 106 A C 2.217 179.434 177.584 -0.611 0.000 1.186 106 A CA 1.237 52.691 52.037 -0.971 0.000 0.616 106 A CB -0.576 17.930 19.000 -0.824 0.000 0.823 106 A HN 0.238 nan 8.150 nan 0.000 0.442 107 L N 0.188 120.963 121.223 -0.746 0.000 2.083 107 L HA -0.148 4.196 4.340 0.008 0.000 0.209 107 L C 2.242 178.805 176.870 -0.513 0.000 1.083 107 L CA 2.762 56.969 54.840 -1.054 0.000 0.752 107 L CB -0.562 41.038 42.059 -0.766 0.000 0.899 107 L HN 0.463 nan 8.230 nan 0.000 0.433 108 K N -0.745 119.468 120.400 -0.311 0.000 2.063 108 K HA -0.209 4.116 4.320 0.008 0.000 0.208 108 K C 1.923 178.462 176.600 -0.101 0.000 1.048 108 K CA 1.676 57.867 56.287 -0.161 0.000 0.928 108 K CB -0.085 32.356 32.500 -0.097 0.000 0.713 108 K HN 0.357 nan 8.250 nan 0.000 0.442 109 E N 0.245 120.398 120.200 -0.078 0.000 2.150 109 E HA -0.139 4.216 4.350 0.008 0.000 0.193 109 E C 1.913 178.522 176.600 0.015 0.000 0.985 109 E CA 1.157 57.566 56.400 0.016 0.000 0.814 109 E CB -0.235 29.532 29.700 0.112 0.000 0.752 109 E HN 0.469 nan 8.360 nan 0.000 0.466 110 A N 1.266 124.069 122.820 -0.029 0.000 1.969 110 A HA -0.158 4.167 4.320 0.008 0.000 0.218 110 A C 2.036 179.635 177.584 0.025 0.000 1.169 110 A CA 1.323 53.398 52.037 0.063 0.000 0.635 110 A CB -0.277 18.825 19.000 0.170 0.000 0.810 110 A HN 0.102 nan 8.150 nan 0.000 0.445 111 K N -0.272 120.103 120.400 -0.041 0.000 2.209 111 K HA 0.040 4.365 4.320 0.008 0.000 0.204 111 K C 1.623 178.224 176.600 0.002 0.000 1.048 111 K CA 0.794 57.067 56.287 -0.024 0.000 0.940 111 K CB -0.287 32.181 32.500 -0.053 0.000 0.729 111 K HN 0.468 nan 8.250 nan 0.000 0.451 112 L N 0.321 121.549 121.223 0.009 0.000 2.131 112 L HA -0.170 4.175 4.340 0.008 0.000 0.210 112 L C 1.727 178.614 176.870 0.029 0.000 1.092 112 L CA 1.210 56.062 54.840 0.019 0.000 0.759 112 L CB -0.124 41.950 42.059 0.025 0.000 0.903 112 L HN 0.230 nan 8.230 nan 0.000 0.435 113 L N -1.903 119.345 121.223 0.043 0.000 2.664 113 L HA 0.369 4.713 4.340 0.008 0.000 0.233 113 L C 0.753 177.656 176.870 0.054 0.000 1.113 113 L CA 0.041 54.912 54.840 0.052 0.000 0.896 113 L CB 0.441 42.543 42.059 0.073 0.000 1.163 113 L HN 0.235 nan 8.230 nan 0.000 0.497 114 G N -0.295 108.536 108.800 0.050 0.000 2.340 114 G HA2 0.097 4.062 3.960 0.008 0.000 0.299 114 G HA3 0.097 4.062 3.960 0.008 0.000 0.299 114 G C -1.774 173.150 174.900 0.041 0.000 1.291 114 G CA -0.667 44.461 45.100 0.047 0.000 0.841 114 G HN -0.103 nan 8.290 nan 0.000 0.500 115 E N -0.037 120.184 120.200 0.035 0.000 2.360 115 E HA 0.494 4.849 4.350 0.008 0.000 0.269 115 E C 0.502 177.133 176.600 0.052 0.000 1.022 115 E CA 0.218 56.639 56.400 0.036 0.000 0.887 115 E CB 0.559 30.275 29.700 0.026 0.000 0.990 115 E HN 0.670 nan 8.360 nan 0.000 0.426 116 T N 1.288 115.883 114.554 0.069 0.000 2.858 116 T HA 0.451 4.806 4.350 0.008 0.000 0.285 116 T C -0.689 174.118 174.700 0.179 0.000 1.052 116 T CA -0.895 61.274 62.100 0.115 0.000 1.009 116 T CB 1.654 70.556 68.868 0.056 0.000 1.241 116 T HN 0.586 nan 8.240 nan 0.000 0.542 117 H N -0.758 118.362 119.070 0.084 0.000 3.068 117 H HA 0.387 4.948 4.556 0.008 0.000 0.342 117 H C -1.872 173.519 175.328 0.104 0.000 1.284 117 H CA -0.739 55.349 56.048 0.067 0.000 1.181 117 H CB 1.795 31.583 29.762 0.045 0.000 1.898 117 H HN 0.681 nan 8.280 nan 0.000 0.540 118 I N 3.731 124.071 120.570 -0.384 0.000 2.330 118 I HA 0.221 4.396 4.170 0.008 0.000 0.286 118 I C 1.291 177.270 176.117 -0.230 0.000 1.025 118 I CA -0.217 60.972 61.300 -0.186 0.000 1.197 118 I CB 1.504 39.423 38.000 -0.135 0.000 1.358 118 I HN 0.672 nan 8.210 nan 0.000 0.467 119 A N 5.328 128.142 122.820 -0.009 0.000 1.969 119 A HA 0.437 4.762 4.320 0.008 0.000 0.218 119 A C 1.048 178.602 177.584 -0.052 0.000 1.169 119 A CA 1.375 53.422 52.037 0.017 0.000 0.635 119 A CB 0.003 18.933 19.000 -0.116 0.000 0.810 119 A HN 0.844 nan 8.150 nan 0.000 0.445 120 A N -2.577 120.190 122.820 -0.090 0.000 2.569 120 A HA 0.584 4.908 4.320 0.008 0.000 0.292 120 A C -0.573 177.032 177.584 0.034 0.000 1.032 120 A CA 0.374 52.409 52.037 -0.004 0.000 0.669 120 A CB -0.005 19.037 19.000 0.069 0.000 1.290 120 A HN 1.300 nan 8.150 nan 0.000 0.422 121 S N -0.437 115.312 115.700 0.081 0.000 2.543 121 S HA 0.605 5.080 4.470 0.008 0.000 0.273 121 S C 0.051 174.705 174.600 0.090 0.000 1.152 121 S CA 0.521 58.791 58.200 0.117 0.000 0.910 121 S CB 1.230 64.475 63.200 0.075 0.000 1.105 121 S HN 1.980 nan 8.310 nan 0.000 0.465 122 T N 1.430 116.072 114.554 0.147 0.000 3.176 122 T HA 0.274 4.629 4.350 0.008 0.000 0.263 122 T C 1.291 175.808 174.700 -0.305 0.000 1.021 122 T CA -0.239 61.870 62.100 0.015 0.000 0.905 122 T CB 0.089 69.019 68.868 0.104 0.000 1.057 122 T HN 0.625 nan 8.240 nan 0.000 0.558 123 K N 1.645 121.725 120.400 -0.534 0.000 2.103 123 K HA -0.076 4.249 4.320 0.008 0.000 0.207 123 K C 2.447 178.698 176.600 -0.581 0.000 1.048 123 K CA 1.382 56.996 56.287 -1.122 0.000 0.930 123 K CB -0.612 31.558 32.500 -0.549 0.000 0.716 123 K HN 0.414 nan 8.250 nan 0.000 0.444 124 A N 1.336 123.977 122.820 -0.298 0.000 1.940 124 A HA -0.200 4.125 4.320 0.008 0.000 0.219 124 A C 1.710 179.196 177.584 -0.162 0.000 1.176 124 A CA 1.756 53.685 52.037 -0.179 0.000 0.631 124 A CB -0.567 18.369 19.000 -0.107 0.000 0.814 124 A HN 0.572 nan 8.150 nan 0.000 0.446 125 N N -0.051 118.544 118.700 -0.175 0.000 2.378 125 N HA 0.061 4.805 4.740 0.008 0.000 0.243 125 N C -0.573 174.869 175.510 -0.113 0.000 1.137 125 N CA 0.630 53.612 53.050 -0.113 0.000 0.862 125 N CB -0.064 38.375 38.487 -0.080 0.000 1.116 125 N HN 0.216 nan 8.380 nan 0.000 0.499 126 S N 0.350 115.927 115.700 -0.205 0.000 3.521 126 S HA -0.224 4.251 4.470 0.008 0.000 0.362 126 S C -0.275 174.291 174.600 -0.055 0.000 1.044 126 S CA 0.590 58.703 58.200 -0.144 0.000 1.091 126 S CB -2.362 60.920 63.200 0.136 0.000 0.908 126 S HN 0.695 nan 8.310 nan 0.000 0.473 127 Y N -1.724 118.504 120.300 -0.120 0.000 3.234 127 Y HA -0.311 4.244 4.550 0.008 0.000 0.207 127 Y C 1.347 177.288 175.900 0.069 0.000 1.316 127 Y CA 0.731 58.731 58.100 -0.166 0.000 1.309 127 Y CB -1.922 36.133 38.460 -0.675 0.000 1.408 127 Y HN 0.569 nan 8.280 nan 0.000 0.544 128 Q N -0.044 119.817 119.800 0.103 0.000 2.425 128 Q HA 0.074 4.419 4.340 0.008 0.000 0.204 128 Q C 0.710 176.717 176.000 0.011 0.000 0.933 128 Q CA 0.733 56.506 55.803 -0.049 0.000 0.939 128 Q CB 0.568 29.191 28.738 -0.190 0.000 1.044 128 Q HN 0.518 nan 8.270 nan 0.000 0.513 129 S N -1.168 114.566 115.700 0.057 0.000 2.615 129 S HA 0.460 4.935 4.470 0.008 0.000 0.269 129 S C -0.904 173.714 174.600 0.030 0.000 1.161 129 S CA -1.031 57.182 58.200 0.022 0.000 0.817 129 S CB 1.172 64.359 63.200 -0.021 0.000 1.131 129 S HN -0.018 nan 8.310 nan 0.000 0.467 130 I N 2.645 123.189 120.570 -0.044 0.000 2.395 130 I HA 0.408 4.583 4.170 0.008 0.000 0.289 130 I C -1.920 174.176 176.117 -0.035 0.000 1.023 130 I CA -2.152 59.083 61.300 -0.109 0.000 1.350 130 I CB 0.016 37.812 38.000 -0.340 0.000 1.409 130 I HN 0.566 nan 8.210 nan 0.000 0.507 131 P HA 0.052 nan 4.420 nan 0.000 0.272 131 P C -0.281 177.098 177.300 0.133 0.000 1.223 131 P CA -0.327 62.873 63.100 0.166 0.000 0.784 131 P CB 0.929 32.824 31.700 0.324 0.000 0.923 132 D N 1.289 121.704 120.400 0.024 0.000 2.417 132 D HA 0.005 4.650 4.640 0.008 0.000 0.250 132 D C 1.060 177.304 176.300 -0.093 0.000 1.166 132 D CA 0.018 53.934 54.000 -0.141 0.000 0.881 132 D CB 0.288 41.022 40.800 -0.109 0.000 1.164 132 D HN 0.296 nan 8.370 nan 0.000 0.467 133 F N 1.289 120.998 119.950 -0.401 0.000 2.269 133 F HA -0.224 4.308 4.527 0.008 0.000 0.301 133 F C 2.718 178.153 175.800 -0.607 0.000 1.082 133 F CA 0.410 57.817 58.000 -0.989 0.000 1.360 133 F CB -0.080 38.501 39.000 -0.699 0.000 1.041 133 F HN 0.370 nan 8.300 nan 0.000 0.512 134 S N -0.172 115.461 115.700 -0.112 0.000 2.469 134 S HA -0.151 4.323 4.470 0.008 0.000 0.238 134 S C 1.445 176.068 174.600 0.039 0.000 0.998 134 S CA 0.899 59.078 58.200 -0.035 0.000 0.957 134 S CB -0.343 62.836 63.200 -0.036 0.000 0.764 134 S HN 0.384 nan 8.310 nan 0.000 0.514 135 E N 0.417 120.676 120.200 0.099 0.000 2.435 135 E HA 0.143 4.498 4.350 0.008 0.000 0.195 135 E C -0.415 176.413 176.600 0.379 0.000 1.029 135 E CA -0.023 56.504 56.400 0.211 0.000 0.865 135 E CB -0.142 29.703 29.700 0.242 0.000 0.833 135 E HN 0.513 nan 8.360 nan 0.000 0.510 136 F N 2.190 122.215 119.950 0.125 0.000 2.529 136 F HA 0.036 4.568 4.527 0.008 0.000 0.365 136 F C 1.167 177.024 175.800 0.094 0.000 1.102 136 F CA -0.362 57.712 58.000 0.123 0.000 1.271 136 F CB 0.292 39.367 39.000 0.125 0.000 1.120 136 F HN -0.198 nan 8.300 nan 0.000 0.579 137 Q N 5.118 125.079 119.800 0.268 0.000 2.398 137 Q HA 0.443 4.787 4.340 0.008 0.000 0.251 137 Q C -0.501 175.615 176.000 0.194 0.000 0.999 137 Q CA -0.196 55.739 55.803 0.220 0.000 0.874 137 Q CB 1.601 30.500 28.738 0.270 0.000 1.215 137 Q HN 0.565 nan 8.270 nan 0.000 0.470 138 L N 1.706 122.960 121.223 0.052 0.000 2.334 138 L HA 0.568 4.913 4.340 0.008 0.000 0.270 138 L C 0.222 177.014 176.870 -0.130 0.000 1.018 138 L CA -0.913 53.889 54.840 -0.064 0.000 0.811 138 L CB 1.280 43.166 42.059 -0.288 0.000 1.271 138 L HN 0.393 nan 8.230 nan 0.000 0.443 139 N N 0.405 119.055 118.700 -0.084 0.000 2.238 139 N HA 0.127 4.872 4.740 0.008 0.000 0.302 139 N C 0.214 175.764 175.510 0.067 0.000 1.072 139 N CA -0.554 52.451 53.050 -0.074 0.000 0.792 139 N CB 2.633 41.020 38.487 -0.168 0.000 1.425 139 N HN 0.665 nan 8.380 nan 0.000 0.478 140 E N 1.142 121.361 120.200 0.032 0.000 2.130 140 E HA -0.210 4.145 4.350 0.008 0.000 0.196 140 E C 0.547 177.184 176.600 0.062 0.000 0.998 140 E CA 1.426 57.867 56.400 0.069 0.000 0.806 140 E CB 0.138 29.852 29.700 0.024 0.000 0.738 140 E HN 0.537 nan 8.360 nan 0.000 0.459 141 N N 0.860 119.570 118.700 0.016 0.000 2.295 141 N HA -0.009 4.736 4.740 0.008 0.000 0.221 141 N C -0.866 174.620 175.510 -0.040 0.000 1.129 141 N CA -0.028 53.015 53.050 -0.012 0.000 0.836 141 N CB 0.033 38.508 38.487 -0.021 0.000 1.040 141 N HN -0.054 nan 8.380 nan 0.000 0.494 142 D N 0.956 121.344 120.400 -0.021 0.000 2.458 142 D HA 0.107 4.752 4.640 0.008 0.000 0.243 142 D C 1.003 177.207 176.300 -0.160 0.000 1.146 142 D CA 0.052 53.995 54.000 -0.096 0.000 0.877 142 D CB 1.485 42.278 40.800 -0.011 0.000 1.176 142 D HN 0.340 nan 8.370 nan 0.000 0.461 143 A N 3.188 125.875 122.820 -0.221 0.000 2.016 143 A HA 0.031 4.356 4.320 0.008 0.000 0.217 143 A C 0.166 177.726 177.584 -0.041 0.000 1.162 143 A CA 1.087 53.043 52.037 -0.135 0.000 0.662 143 A CB -0.316 18.626 19.000 -0.096 0.000 0.812 143 A HN 0.683 nan 8.150 nan 0.000 0.450 144 Y N -5.243 115.010 120.300 -0.078 0.000 2.732 144 Y HA 0.602 5.157 4.550 0.008 0.000 0.342 144 Y C -1.440 174.403 175.900 -0.095 0.000 1.203 144 Y CA -1.836 56.206 58.100 -0.098 0.000 1.092 144 Y CB 0.556 38.983 38.460 -0.055 0.000 1.345 144 Y HN -0.001 nan 8.280 nan 0.000 0.458 145 L N 3.308 124.617 121.223 0.144 0.000 2.319 145 L HA 0.485 4.830 4.340 0.008 0.000 0.281 145 L C -1.056 175.885 176.870 0.117 0.000 1.005 145 L CA -0.370 54.527 54.840 0.095 0.000 0.828 145 L CB 0.887 43.016 42.059 0.117 0.000 1.227 145 L HN 0.883 nan 8.230 nan 0.000 0.415 146 H N 6.309 125.317 119.070 -0.103 0.000 2.467 146 H HA 0.559 5.120 4.556 0.008 0.000 0.326 146 H C -0.888 174.406 175.328 -0.058 0.000 1.094 146 H CA -0.407 55.552 56.048 -0.148 0.000 1.253 146 H CB 1.419 30.902 29.762 -0.465 0.000 1.439 146 H HN 0.777 nan 8.280 nan 0.000 0.479 147 I N 1.092 121.492 120.570 -0.283 0.000 3.002 147 I HA 0.471 4.646 4.170 0.008 0.000 0.310 147 I C -0.940 175.059 176.117 -0.198 0.000 1.087 147 I CA -0.913 60.329 61.300 -0.097 0.000 1.017 147 I CB 2.559 40.444 38.000 -0.191 0.000 1.226 147 I HN 0.320 nan 8.210 nan 0.000 0.443 148 T N 1.765 116.353 114.554 0.057 0.000 2.788 148 T HA 0.214 4.569 4.350 0.008 0.000 0.296 148 T C 1.055 175.834 174.700 0.133 0.000 1.009 148 T CA -0.240 61.909 62.100 0.082 0.000 0.949 148 T CB 1.357 70.360 68.868 0.225 0.000 0.946 148 T HN 0.822 nan 8.240 nan 0.000 0.453 149 S N 3.156 118.869 115.700 0.022 0.000 2.383 149 S HA -0.055 4.420 4.470 0.008 0.000 0.227 149 S C 0.742 175.556 174.600 0.358 0.000 1.026 149 S CA 0.458 58.776 58.200 0.196 0.000 0.981 149 S CB -0.247 63.059 63.200 0.176 0.000 0.818 149 S HN 0.642 nan 8.310 nan 0.000 0.472 150 N N 1.315 120.159 118.700 0.241 0.000 2.461 150 N HA 0.288 5.033 4.740 0.008 0.000 0.284 150 N C -2.021 173.638 175.510 0.248 0.000 1.049 150 N CA -0.495 52.705 53.050 0.250 0.000 0.889 150 N CB 1.019 39.631 38.487 0.209 0.000 1.365 150 N HN 0.101 nan 8.380 nan 0.000 0.499 151 N N 2.761 121.630 118.700 0.281 0.000 2.602 151 N HA 0.074 4.819 4.740 0.008 0.000 0.238 151 N C 0.358 176.065 175.510 0.328 0.000 1.084 151 N CA 0.022 53.256 53.050 0.307 0.000 0.952 151 N CB 1.027 39.671 38.487 0.262 0.000 1.244 151 N HN 0.608 nan 8.380 nan 0.000 0.512 152 T N 0.953 115.726 114.554 0.364 0.000 2.759 152 T HA -0.088 4.267 4.350 0.008 0.000 0.269 152 T C 1.900 176.747 174.700 0.245 0.000 1.042 152 T CA 1.031 63.330 62.100 0.330 0.000 1.140 152 T CB 0.167 69.259 68.868 0.373 0.000 0.864 152 T HN 0.453 nan 8.240 nan 0.000 0.455 153 I N -1.188 119.489 120.570 0.179 0.000 2.852 153 I HA 0.034 4.209 4.170 0.008 0.000 0.264 153 I C 1.580 177.517 176.117 -0.300 0.000 1.179 153 I CA 0.939 62.156 61.300 -0.137 0.000 1.480 153 I CB -0.006 37.722 38.000 -0.453 0.000 1.111 153 I HN 0.198 nan 8.210 nan 0.000 0.441 154 Y N 0.393 120.719 120.300 0.045 0.000 2.458 154 Y HA 0.284 4.839 4.550 0.008 0.000 0.254 154 Y C 1.789 177.794 175.900 0.176 0.000 1.120 154 Y CA 0.422 58.542 58.100 0.034 0.000 1.282 154 Y CB 0.537 39.067 38.460 0.117 0.000 1.109 154 Y HN 0.186 nan 8.280 nan 0.000 0.526 155 G N 1.425 110.401 108.800 0.295 0.000 2.160 155 G HA2 -0.264 3.701 3.960 0.008 0.000 0.244 155 G HA3 -0.264 3.701 3.960 0.008 0.000 0.244 155 G C 0.123 175.212 174.900 0.316 0.000 1.022 155 G CA 0.424 45.701 45.100 0.295 0.000 0.741 155 G HN 0.422 nan 8.290 nan 0.000 0.508 156 T N -3.221 111.513 114.554 0.301 0.000 2.942 156 T HA 0.790 5.145 4.350 0.008 0.000 0.289 156 T C -0.612 174.220 174.700 0.219 0.000 1.044 156 T CA -0.059 62.180 62.100 0.232 0.000 1.023 156 T CB 2.820 71.812 68.868 0.208 0.000 1.123 156 T HN 0.863 nan 8.240 nan 0.000 0.512 157 Q N 0.518 120.420 119.800 0.171 0.000 2.386 157 Q HA 0.338 4.683 4.340 0.008 0.000 0.274 157 Q C -1.852 174.248 176.000 0.166 0.000 1.011 157 Q CA -0.836 55.097 55.803 0.216 0.000 0.867 157 Q CB 1.788 30.646 28.738 0.201 0.000 1.409 157 Q HN 0.760 nan 8.270 nan 0.000 0.395 158 Y N 2.703 123.053 120.300 0.083 0.000 2.632 158 Y HA -0.070 4.485 4.550 0.008 0.000 0.329 158 Y C 1.367 177.169 175.900 -0.162 0.000 1.174 158 Y CA 0.516 58.602 58.100 -0.023 0.000 1.469 158 Y CB 0.763 39.157 38.460 -0.110 0.000 1.242 158 Y HN 0.620 nan 8.280 nan 0.000 0.540 159 Q N 2.255 122.031 119.800 -0.040 0.000 2.172 159 Q HA -0.045 4.300 4.340 0.008 0.000 0.200 159 Q C -0.146 175.772 176.000 -0.136 0.000 0.964 159 Q CA 0.977 56.736 55.803 -0.073 0.000 0.855 159 Q CB -0.168 28.524 28.738 -0.077 0.000 0.918 159 Q HN 0.845 nan 8.270 nan 0.000 0.444 160 N N -1.774 116.821 118.700 -0.175 0.000 3.106 160 N HA 0.457 5.202 4.740 0.008 0.000 0.253 160 N C -1.348 174.031 175.510 -0.219 0.000 1.506 160 N CA -0.673 52.252 53.050 -0.208 0.000 0.876 160 N CB 0.283 38.797 38.487 0.044 0.000 1.452 160 N HN -0.155 nan 8.380 nan 0.000 0.542 161 F N -0.869 119.249 119.950 0.279 0.000 2.538 161 F HA 0.663 5.194 4.527 0.008 0.000 0.325 161 F C -2.059 173.627 175.800 -0.191 0.000 1.066 161 F CA -1.910 56.122 58.000 0.053 0.000 0.946 161 F CB 2.144 41.106 39.000 -0.064 0.000 1.199 161 F HN 0.261 nan 8.300 nan 0.000 0.473 162 P HA 0.067 nan 4.420 nan 0.000 0.275 162 P C -0.913 176.280 177.300 -0.177 0.000 1.228 162 P CA -0.276 62.518 63.100 -0.510 0.000 0.786 162 P CB 0.758 32.019 31.700 -0.732 0.000 0.927 163 E N 2.497 122.649 120.200 -0.080 0.000 1.996 163 E HA 0.243 4.598 4.350 0.008 0.000 0.280 163 E C -0.329 176.260 176.600 -0.018 0.000 1.092 163 E CA -0.237 56.136 56.400 -0.046 0.000 0.862 163 E CB 0.219 29.915 29.700 -0.007 0.000 1.066 163 E HN 0.295 nan 8.360 nan 0.000 0.396 164 I N 3.336 123.896 120.570 -0.016 0.000 2.362 164 I HA 0.206 4.381 4.170 0.008 0.000 0.289 164 I C 0.714 176.875 176.117 0.073 0.000 0.994 164 I CA -0.442 60.902 61.300 0.075 0.000 1.158 164 I CB 1.190 39.241 38.000 0.084 0.000 1.315 164 I HN 0.267 nan 8.210 nan 0.000 0.451 165 N N 3.966 122.748 118.700 0.136 0.000 2.143 165 N HA -0.024 4.721 4.740 0.008 0.000 0.222 165 N C 1.275 176.850 175.510 0.108 0.000 1.264 165 N CA 0.014 53.112 53.050 0.080 0.000 0.897 165 N CB 0.370 38.889 38.487 0.052 0.000 1.092 165 N HN 0.632 nan 8.380 nan 0.000 0.516 166 H N 0.087 119.158 119.070 0.000 0.000 2.551 166 H HA 0.539 5.100 4.556 0.008 0.000 0.266 166 H C 0.027 175.355 175.328 -0.001 0.000 0.964 166 H CA 0.141 56.189 56.048 -0.000 0.000 1.180 166 H CB 0.474 30.237 29.762 0.002 0.000 1.408 166 H HN 0.059 nan 8.280 nan 0.000 0.563 167 A N 1.170 123.669 122.820 -0.536 0.000 2.599 167 A HA 0.443 4.768 4.320 0.008 0.000 0.294 167 A C -2.993 174.461 177.584 -0.217 0.000 1.055 167 A CA -1.319 50.439 52.037 -0.464 0.000 0.683 167 A CB 1.122 19.671 19.000 -0.752 0.000 1.278 167 A HN 0.067 nan 8.150 nan 0.000 0.412 168 P HA 0.296 nan 4.420 nan 0.000 0.268 168 P C -0.536 176.767 177.300 0.005 0.000 1.204 168 P CA 0.005 63.087 63.100 -0.030 0.000 0.768 168 P CB 0.589 32.288 31.700 -0.001 0.000 0.842 169 L N 5.375 126.592 121.223 -0.010 0.000 2.319 169 L HA 0.284 4.629 4.340 0.008 0.000 0.280 169 L C -0.442 176.477 176.870 0.082 0.000 1.099 169 L CA 0.097 54.938 54.840 0.000 0.000 0.828 169 L CB -0.233 41.736 42.059 -0.150 0.000 1.150 169 L HN 0.189 nan 8.230 nan 0.000 0.442 170 I N 5.205 125.795 120.570 0.034 0.000 2.465 170 I HA 0.668 4.843 4.170 0.008 0.000 0.291 170 I C -0.174 175.800 176.117 -0.240 0.000 1.014 170 I CA -0.855 60.422 61.300 -0.039 0.000 1.093 170 I CB 1.169 39.128 38.000 -0.069 0.000 1.267 170 I HN 0.726 nan 8.210 nan 0.000 0.431 171 A N 3.965 126.589 122.820 -0.327 0.000 2.359 171 A HA 0.497 4.822 4.320 0.008 0.000 0.303 171 A C -0.793 176.332 177.584 -0.765 0.000 1.066 171 A CA -0.590 51.114 52.037 -0.555 0.000 0.730 171 A CB 1.100 19.739 19.000 -0.603 0.000 1.211 171 A HN 0.640 nan 8.150 nan 0.000 0.439 172 D N 3.255 123.154 120.400 -0.834 0.000 2.383 172 D HA 0.245 4.890 4.640 0.008 0.000 0.245 172 D C 0.377 176.373 176.300 -0.507 0.000 1.263 172 D CA 0.227 53.669 54.000 -0.929 0.000 0.936 172 D CB 0.191 40.794 40.800 -0.328 0.000 1.053 172 D HN 0.458 nan 8.370 nan 0.000 0.507 173 M N 2.270 121.565 119.600 -0.508 0.000 2.655 173 M HA 0.050 4.535 4.480 0.008 0.000 0.311 173 M C 1.609 177.766 176.300 -0.238 0.000 1.229 173 M CA -0.348 54.769 55.300 -0.305 0.000 0.972 173 M CB 0.410 32.811 32.600 -0.331 0.000 1.366 173 M HN 0.153 nan 8.290 nan 0.000 0.500 174 S N 1.244 116.784 115.700 -0.268 0.000 2.380 174 S HA -0.152 4.323 4.470 0.008 0.000 0.229 174 S C 1.760 176.223 174.600 -0.229 0.000 1.043 174 S CA 2.230 60.280 58.200 -0.250 0.000 1.038 174 S CB -0.162 62.850 63.200 -0.314 0.000 0.872 174 S HN 0.689 nan 8.310 nan 0.000 0.456 175 S N 0.567 116.178 115.700 -0.148 0.000 2.572 175 S HA 0.179 4.654 4.470 0.008 0.000 0.228 175 S C 0.313 174.937 174.600 0.040 0.000 0.963 175 S CA 0.182 58.329 58.200 -0.089 0.000 0.939 175 S CB 0.146 63.410 63.200 0.106 0.000 0.804 175 S HN 0.623 nan 8.310 nan 0.000 0.480 176 D N -0.265 120.137 120.400 0.003 0.000 2.523 176 D HA 0.164 4.809 4.640 0.008 0.000 0.269 176 D C -0.042 176.268 176.300 0.016 0.000 1.374 176 D CA -0.574 53.467 54.000 0.069 0.000 0.820 176 D CB -0.794 40.087 40.800 0.133 0.000 1.211 176 D HN 0.340 nan 8.370 nan 0.000 0.502 177 I N 1.805 122.339 120.570 -0.060 0.000 2.683 177 I HA 0.133 4.308 4.170 0.008 0.000 0.286 177 I C 0.815 176.910 176.117 -0.036 0.000 1.175 177 I CA -0.125 61.127 61.300 -0.080 0.000 1.429 177 I CB 0.342 38.265 38.000 -0.128 0.000 1.371 177 I HN 0.155 nan 8.210 nan 0.000 0.569 178 L N 5.617 126.826 121.223 -0.024 0.000 3.717 178 L HA -0.239 4.106 4.340 0.008 0.000 0.414 178 L C 1.178 178.070 176.870 0.038 0.000 1.228 178 L CA 1.637 56.477 54.840 0.001 0.000 0.918 178 L CB -2.215 39.840 42.059 -0.005 0.000 1.865 178 L HN 0.912 nan 8.230 nan 0.000 0.922 179 S N -1.294 114.440 115.700 0.057 0.000 2.540 179 S HA 0.404 4.879 4.470 0.008 0.000 0.218 179 S C 0.650 175.298 174.600 0.080 0.000 0.977 179 S CA 0.168 58.421 58.200 0.088 0.000 0.918 179 S CB 0.212 63.484 63.200 0.120 0.000 0.806 179 S HN 0.813 nan 8.310 nan 0.000 0.496 180 R N -1.183 119.358 120.500 0.067 0.000 2.728 180 R HA 0.517 4.862 4.340 0.008 0.000 0.274 180 R C -3.729 172.606 176.300 0.058 0.000 1.032 180 R CA -1.736 54.404 56.100 0.066 0.000 0.866 180 R CB -0.602 29.751 30.300 0.087 0.000 1.263 180 R HN -0.088 nan 8.270 nan 0.000 0.475 181 P HA 0.167 nan 4.420 nan 0.000 0.269 181 P C -1.176 176.173 177.300 0.082 0.000 1.215 181 P CA -0.422 62.707 63.100 0.048 0.000 0.780 181 P CB 0.467 32.192 31.700 0.043 0.000 0.898 182 L N 1.858 123.121 121.223 0.065 0.000 2.409 182 L HA 0.431 4.776 4.340 0.008 0.000 0.262 182 L C -0.655 176.263 176.870 0.080 0.000 0.992 182 L CA -0.581 54.319 54.840 0.099 0.000 0.817 182 L CB 2.097 44.166 42.059 0.016 0.000 1.350 182 L HN 0.147 nan 8.230 nan 0.000 0.411 183 K N 3.271 123.754 120.400 0.138 0.000 2.257 183 K HA 0.297 4.621 4.320 0.008 0.000 0.270 183 K C 0.614 177.265 176.600 0.086 0.000 1.098 183 K CA -0.302 56.033 56.287 0.081 0.000 0.943 183 K CB 1.231 33.779 32.500 0.080 0.000 1.316 183 K HN 0.513 nan 8.250 nan 0.000 0.447 184 V N 2.139 122.037 119.914 -0.028 0.000 2.626 184 V HA -0.231 3.894 4.120 0.008 0.000 0.252 184 V C 1.591 177.623 176.094 -0.103 0.000 1.067 184 V CA 1.381 63.613 62.300 -0.114 0.000 1.081 184 V CB -0.358 31.211 31.823 -0.422 0.000 0.686 184 V HN 0.711 nan 8.190 nan 0.000 0.468 185 N N 0.213 118.867 118.700 -0.077 0.000 2.443 185 N HA -0.165 4.580 4.740 0.008 0.000 0.184 185 N C 1.781 177.301 175.510 0.017 0.000 1.037 185 N CA 0.919 54.003 53.050 0.056 0.000 0.896 185 N CB -0.176 38.342 38.487 0.053 0.000 0.959 185 N HN 0.618 nan 8.380 nan 0.000 0.442 186 Q N -0.966 118.756 119.800 -0.131 0.000 2.436 186 Q HA 0.015 4.360 4.340 0.008 0.000 0.209 186 Q C -0.332 175.292 176.000 -0.627 0.000 0.965 186 Q CA 0.644 56.189 55.803 -0.430 0.000 0.910 186 Q CB 0.158 28.458 28.738 -0.729 0.000 0.980 186 Q HN 0.262 nan 8.270 nan 0.000 0.491 187 F N -2.063 117.859 119.950 -0.046 0.000 2.561 187 F HA 0.418 4.950 4.527 0.008 0.000 0.321 187 F C 1.168 177.010 175.800 0.070 0.000 1.065 187 F CA -0.906 57.060 58.000 -0.057 0.000 0.934 187 F CB 1.398 40.307 39.000 -0.152 0.000 1.215 187 F HN -0.218 nan 8.300 nan 0.000 0.471 188 G N 1.061 109.972 108.800 0.185 0.000 2.595 188 G HA2 0.161 4.126 3.960 0.008 0.000 0.213 188 G HA3 0.161 4.126 3.960 0.008 0.000 0.213 188 G C 0.062 175.014 174.900 0.088 0.000 1.141 188 G CA 0.288 45.447 45.100 0.098 0.000 0.806 188 G HN 0.434 nan 8.290 nan 0.000 0.530 189 M N 0.331 119.983 119.600 0.088 0.000 2.413 189 M HA 0.523 5.008 4.480 0.008 0.000 0.287 189 M C -2.232 174.037 176.300 -0.053 0.000 1.186 189 M CA -0.548 54.755 55.300 0.005 0.000 0.927 189 M CB 2.488 35.029 32.600 -0.098 0.000 1.715 189 M HN -0.102 nan 8.290 nan 0.000 0.478 190 I N 4.628 125.130 120.570 -0.113 0.000 2.545 190 I HA 0.534 4.709 4.170 0.008 0.000 0.292 190 I C -1.452 174.623 176.117 -0.070 0.000 1.040 190 I CA -0.668 60.473 61.300 -0.266 0.000 1.068 190 I CB 2.263 39.987 38.000 -0.460 0.000 1.251 190 I HN 0.682 nan 8.210 nan 0.000 0.424 191 Y N 3.987 124.174 120.300 -0.188 0.000 2.588 191 Y HA 0.951 5.506 4.550 0.008 0.000 0.343 191 Y C -0.990 174.835 175.900 -0.125 0.000 1.065 191 Y CA -1.361 56.668 58.100 -0.119 0.000 1.038 191 Y CB 1.830 40.254 38.460 -0.060 0.000 1.297 191 Y HN 0.600 nan 8.280 nan 0.000 0.467 192 A N 1.239 124.074 122.820 0.026 0.000 2.530 192 A HA 0.618 4.943 4.320 0.008 0.000 0.297 192 A C -0.328 177.221 177.584 -0.058 0.000 1.059 192 A CA -0.333 51.649 52.037 -0.091 0.000 0.782 192 A CB 0.507 19.418 19.000 -0.148 0.000 1.301 192 A HN 1.628 nan 8.150 nan 0.000 0.394 193 G N 0.646 109.384 108.800 -0.103 0.000 2.432 193 G HA2 0.530 4.495 3.960 0.008 0.000 0.239 193 G HA3 0.530 4.495 3.960 0.008 0.000 0.239 193 G C 1.100 175.923 174.900 -0.128 0.000 1.291 193 G CA 0.347 45.379 45.100 -0.113 0.000 0.863 193 G HN 1.908 nan 8.290 nan 0.000 0.560 194 A N 1.681 124.433 122.820 -0.113 0.000 2.067 194 A HA -0.062 4.263 4.320 0.008 0.000 0.219 194 A C 2.190 179.683 177.584 -0.153 0.000 1.158 194 A CA 1.525 53.485 52.037 -0.128 0.000 0.661 194 A CB -0.170 18.751 19.000 -0.132 0.000 0.801 194 A HN 0.747 nan 8.150 nan 0.000 0.452 195 Q N -0.217 119.494 119.800 -0.149 0.000 2.452 195 Q HA -0.001 4.344 4.340 0.008 0.000 0.214 195 Q C 0.666 176.548 176.000 -0.197 0.000 0.966 195 Q CA 1.089 56.810 55.803 -0.135 0.000 0.964 195 Q CB -0.137 28.546 28.738 -0.092 0.000 0.992 195 Q HN 0.689 nan 8.270 nan 0.000 0.517 196 K N -0.452 119.758 120.400 -0.315 0.000 2.362 196 K HA 0.165 4.489 4.320 0.008 0.000 0.203 196 K C 1.057 177.369 176.600 -0.480 0.000 1.198 196 K CA 0.351 56.257 56.287 -0.636 0.000 0.908 196 K CB 0.519 32.399 32.500 -1.033 0.000 1.236 196 K HN 0.004 nan 8.250 nan 0.000 0.487 197 N N -0.134 118.386 118.700 -0.300 0.000 2.181 197 N HA 0.246 4.991 4.740 0.008 0.000 0.207 197 N C 0.702 176.171 175.510 -0.068 0.000 1.182 197 N CA 0.284 53.263 53.050 -0.120 0.000 0.893 197 N CB 1.028 39.468 38.487 -0.080 0.000 1.032 197 N HN 0.010 nan 8.380 nan 0.000 0.513 198 L N -1.652 119.505 121.223 -0.110 0.000 2.878 198 L HA 0.509 4.854 4.340 0.008 0.000 0.253 198 L C 0.761 177.558 176.870 -0.122 0.000 1.135 198 L CA -0.060 54.726 54.840 -0.091 0.000 0.943 198 L CB 0.929 42.931 42.059 -0.094 0.000 1.307 198 L HN 0.053 nan 8.230 nan 0.000 0.545 199 G N -0.004 108.715 108.800 -0.136 0.000 2.333 199 G HA2 0.200 4.165 3.960 0.008 0.000 0.288 199 G HA3 0.200 4.165 3.960 0.008 0.000 0.288 199 G C -3.237 171.589 174.900 -0.124 0.000 1.286 199 G CA -0.561 44.447 45.100 -0.152 0.000 0.865 199 G HN -0.307 nan 8.290 nan 0.000 0.506 200 P HA 0.496 nan 4.420 nan 0.000 0.281 200 P C 0.114 177.379 177.300 -0.057 0.000 1.281 200 P CA -0.289 62.776 63.100 -0.058 0.000 0.811 200 P CB 1.677 33.372 31.700 -0.008 0.000 1.154 201 S N -1.385 114.294 115.700 -0.034 0.000 2.584 201 S HA 0.445 4.920 4.470 0.008 0.000 0.270 201 S C 1.214 175.799 174.600 -0.026 0.000 1.346 201 S CA 1.100 59.278 58.200 -0.037 0.000 1.018 201 S CB -1.010 62.177 63.200 -0.022 0.000 0.899 201 S HN 0.878 nan 8.310 nan 0.000 0.542 202 G N 1.080 109.859 108.800 -0.034 0.000 2.380 202 G HA2 -0.130 3.835 3.960 0.008 0.000 0.197 202 G HA3 -0.130 3.835 3.960 0.008 0.000 0.197 202 G C -0.112 174.768 174.900 -0.034 0.000 1.001 202 G CA 0.037 45.123 45.100 -0.024 0.000 0.668 202 G HN 1.255 nan 8.290 nan 0.000 0.483 203 V N 1.488 121.368 119.914 -0.055 0.000 2.735 203 V HA 0.840 4.965 4.120 0.008 0.000 0.310 203 V C -0.664 175.402 176.094 -0.047 0.000 1.061 203 V CA 0.262 62.529 62.300 -0.055 0.000 0.913 203 V CB 2.274 34.026 31.823 -0.118 0.000 1.005 203 V HN 0.352 nan 8.190 nan 0.000 0.428 204 T N 5.243 119.795 114.554 -0.003 0.000 2.792 204 T HA 0.531 4.886 4.350 0.008 0.000 0.280 204 T C -0.615 174.144 174.700 0.099 0.000 0.990 204 T CA -0.294 61.815 62.100 0.015 0.000 0.960 204 T CB 1.476 70.340 68.868 -0.007 0.000 0.939 204 T HN 0.506 nan 8.240 nan 0.000 0.439 205 V N 4.181 124.154 119.914 0.099 0.000 2.432 205 V HA 0.438 4.563 4.120 0.008 0.000 0.275 205 V C -0.144 176.006 176.094 0.093 0.000 1.043 205 V CA -0.492 61.905 62.300 0.162 0.000 0.925 205 V CB 1.412 33.317 31.823 0.136 0.000 0.985 205 V HN 0.694 nan 8.190 nan 0.000 0.466 206 V N 6.845 126.797 119.914 0.063 0.000 2.443 206 V HA 0.496 4.621 4.120 0.008 0.000 0.293 206 V C -0.332 175.748 176.094 -0.024 0.000 1.021 206 V CA -0.384 61.938 62.300 0.036 0.000 0.848 206 V CB 1.707 33.562 31.823 0.053 0.000 0.998 206 V HN 0.680 nan 8.190 nan 0.000 0.424 207 I N 5.293 125.845 120.570 -0.031 0.000 2.330 207 I HA 0.587 4.762 4.170 0.008 0.000 0.289 207 I C -0.511 175.625 176.117 0.033 0.000 1.001 207 I CA -0.640 60.649 61.300 -0.018 0.000 1.193 207 I CB 1.832 39.796 38.000 -0.060 0.000 1.345 207 I HN 0.401 nan 8.210 nan 0.000 0.461 208 V N 6.825 126.770 119.914 0.052 0.000 2.709 208 V HA 0.379 4.504 4.120 0.008 0.000 0.308 208 V C -0.348 175.691 176.094 -0.091 0.000 1.062 208 V CA -0.869 61.411 62.300 -0.034 0.000 0.901 208 V CB 2.110 33.818 31.823 -0.192 0.000 1.003 208 V HN 0.747 nan 8.190 nan 0.000 0.425 209 K N 5.599 125.840 120.400 -0.265 0.000 2.402 209 K HA 0.193 4.518 4.320 0.008 0.000 0.285 209 K C 1.160 177.554 176.600 -0.343 0.000 1.054 209 K CA 0.254 56.151 56.287 -0.650 0.000 1.001 209 K CB 0.627 32.776 32.500 -0.585 0.000 0.946 209 K HN 0.720 nan 8.250 nan 0.000 0.473 210 K N 2.545 122.768 120.400 -0.296 0.000 2.009 210 K HA -0.190 4.135 4.320 0.008 0.000 0.210 210 K C 1.193 177.717 176.600 -0.127 0.000 1.049 210 K CA 2.201 58.393 56.287 -0.158 0.000 0.929 210 K CB -0.067 32.364 32.500 -0.116 0.000 0.714 210 K HN 0.849 nan 8.250 nan 0.000 0.440 211 D N 0.793 121.110 120.400 -0.137 0.000 2.310 211 D HA -0.164 4.481 4.640 0.008 0.000 0.212 211 D C 1.891 178.140 176.300 -0.084 0.000 0.965 211 D CA 0.645 54.589 54.000 -0.094 0.000 0.879 211 D CB -0.269 40.478 40.800 -0.088 0.000 0.921 211 D HN 0.081 nan 8.370 nan 0.000 0.510 212 L N -1.187 119.969 121.223 -0.111 0.000 2.044 212 L HA 0.145 4.490 4.340 0.008 0.000 0.205 212 L C 0.601 177.433 176.870 -0.063 0.000 1.075 212 L CA 1.066 55.853 54.840 -0.089 0.000 0.747 212 L CB 0.017 42.005 42.059 -0.118 0.000 0.903 212 L HN 0.142 nan 8.230 nan 0.000 0.435 218 E N 2.146 122.342 120.200 -0.007 0.000 2.465 218 E HA 0.399 4.754 4.350 0.008 0.000 0.260 218 E C 0.738 177.333 176.600 -0.008 0.000 0.980 218 E CA 0.817 57.212 56.400 -0.009 0.000 0.927 218 E CB 0.610 30.308 29.700 -0.004 0.000 0.934 218 E HN 1.148 nan 8.360 nan 0.000 0.459 219 Q N -1.168 118.624 119.800 -0.013 0.000 2.360 219 Q HA -0.149 4.196 4.340 0.008 0.000 0.192 219 Q C -0.196 175.795 176.000 -0.016 0.000 0.615 219 Q CA 0.806 56.602 55.803 -0.011 0.000 1.355 219 Q CB -1.669 27.067 28.738 -0.004 0.000 1.324 219 Q HN 0.597 nan 8.270 nan 0.000 0.885 220 V N 1.906 121.805 119.914 -0.025 0.000 2.509 220 V HA 0.295 4.420 4.120 0.008 0.000 0.284 220 V C -1.895 174.168 176.094 -0.050 0.000 1.047 220 V CA -1.258 61.021 62.300 -0.035 0.000 0.952 220 V CB 1.141 32.940 31.823 -0.041 0.000 0.988 220 V HN -0.011 nan 8.190 nan 0.000 0.469 221 P HA 0.023 nan 4.420 nan 0.000 0.264 221 P C 1.113 178.360 177.300 -0.088 0.000 1.179 221 P CA 0.398 63.468 63.100 -0.050 0.000 0.763 221 P CB 0.352 32.032 31.700 -0.034 0.000 0.806 222 T N 1.926 116.418 114.554 -0.102 0.000 2.653 222 T HA -0.199 4.155 4.350 0.008 0.000 0.268 222 T C 1.679 176.209 174.700 -0.283 0.000 1.035 222 T CA 1.402 63.379 62.100 -0.206 0.000 1.154 222 T CB -0.414 68.341 68.868 -0.189 0.000 0.862 222 T HN 0.381 nan 8.240 nan 0.000 0.441 223 M N 0.379 119.894 119.600 -0.142 0.000 2.460 223 M HA 0.156 4.641 4.480 0.008 0.000 0.263 223 M C 1.591 177.910 176.300 0.032 0.000 1.071 223 M CA 1.010 56.282 55.300 -0.046 0.000 1.096 223 M CB -0.865 31.784 32.600 0.080 0.000 1.408 223 M HN 0.274 nan 8.290 nan 0.000 0.463 224 L N -1.023 120.155 121.223 -0.074 0.000 2.640 224 L HA 0.119 4.464 4.340 0.008 0.000 0.230 224 L C 0.355 177.096 176.870 -0.215 0.000 1.123 224 L CA -0.109 54.658 54.840 -0.122 0.000 0.900 224 L CB 0.119 42.118 42.059 -0.100 0.000 1.146 224 L HN 0.186 nan 8.230 nan 0.000 0.484 225 Q N -0.894 118.789 119.800 -0.196 0.000 2.279 225 Q HA 0.124 4.469 4.340 0.008 0.000 0.256 225 Q C 0.117 176.029 176.000 -0.147 0.000 0.937 225 Q CA -0.291 55.401 55.803 -0.186 0.000 0.933 225 Q CB 1.052 29.698 28.738 -0.154 0.000 1.189 225 Q HN 0.174 nan 8.270 nan 0.000 0.417 226 Y N 1.161 121.477 120.300 0.027 0.000 2.274 226 Y HA -0.287 4.267 4.550 0.008 0.000 0.290 226 Y C 2.216 178.126 175.900 0.017 0.000 1.145 226 Y CA 1.109 59.246 58.100 0.062 0.000 1.203 226 Y CB 0.003 38.471 38.460 0.014 0.000 0.984 226 Y HN 0.808 nan 8.280 nan 0.000 0.533 227 A N -0.393 122.484 122.820 0.094 0.000 1.972 227 A HA -0.202 4.123 4.320 0.008 0.000 0.219 227 A C 2.243 179.784 177.584 -0.072 0.000 1.169 227 A CA 2.135 54.181 52.037 0.014 0.000 0.635 227 A CB -1.140 17.851 19.000 -0.015 0.000 0.810 227 A HN 0.404 nan 8.150 nan 0.000 0.446 228 T N -0.613 113.815 114.554 -0.209 0.000 2.684 228 T HA -0.155 4.200 4.350 0.008 0.000 0.267 228 T C 1.785 176.289 174.700 -0.328 0.000 1.036 228 T CA 1.692 63.534 62.100 -0.430 0.000 1.148 228 T CB -0.452 67.920 68.868 -0.828 0.000 0.863 228 T HN 0.665 nan 8.240 nan 0.000 0.436 229 H N 0.068 119.116 119.070 -0.037 0.000 2.436 229 H HA 0.209 4.770 4.556 0.008 0.000 0.294 229 H C 2.377 177.739 175.328 0.057 0.000 1.048 229 H CA 0.694 56.769 56.048 0.046 0.000 1.353 229 H CB -0.234 29.566 29.762 0.063 0.000 1.414 229 H HN 0.340 nan 8.280 nan 0.000 0.536 230 I N 1.077 121.731 120.570 0.140 0.000 2.179 230 I HA -0.263 3.912 4.170 0.008 0.000 0.242 230 I C 2.655 178.806 176.117 0.056 0.000 1.088 230 I CA 1.361 62.711 61.300 0.082 0.000 1.357 230 I CB -0.101 37.933 38.000 0.056 0.000 1.051 230 I HN 0.098 nan 8.210 nan 0.000 0.409 231 K N 0.886 121.305 120.400 0.032 0.000 2.097 231 K HA -0.108 4.217 4.320 0.008 0.000 0.206 231 K C 1.618 178.250 176.600 0.053 0.000 1.049 231 K CA 1.805 58.107 56.287 0.025 0.000 0.933 231 K CB 0.010 32.507 32.500 -0.004 0.000 0.717 231 K HN 0.137 nan 8.250 nan 0.000 0.442 232 S N 0.725 116.474 115.700 0.082 0.000 2.577 232 S HA 0.029 4.504 4.470 0.008 0.000 0.219 232 S C -0.463 174.224 174.600 0.145 0.000 0.962 232 S CA 0.267 58.544 58.200 0.128 0.000 0.921 232 S CB 0.063 63.388 63.200 0.208 0.000 0.789 232 S HN 0.517 nan 8.310 nan 0.000 0.497 233 D N 1.848 122.329 120.400 0.134 0.000 2.708 233 D HA -0.189 4.456 4.640 0.008 0.000 0.236 233 D C -0.035 176.426 176.300 0.269 0.000 1.146 233 D CA 0.798 54.891 54.000 0.155 0.000 0.662 233 D CB -2.034 38.848 40.800 0.136 0.000 1.059 233 D HN 0.286 nan 8.370 nan 0.000 0.428 234 S N -1.979 113.890 115.700 0.282 0.000 3.587 234 S HA -0.254 4.221 4.470 0.008 0.000 0.337 234 S C 0.928 175.741 174.600 0.356 0.000 1.119 234 S CA 0.915 59.334 58.200 0.365 0.000 0.976 234 S CB -1.417 61.989 63.200 0.344 0.000 0.922 234 S HN 0.609 nan 8.310 nan 0.000 0.503 235 L N -0.787 120.592 121.223 0.260 0.000 3.267 235 L HA 0.310 4.655 4.340 0.008 0.000 0.289 235 L C 1.386 178.381 176.870 0.208 0.000 1.260 235 L CA -0.264 54.689 54.840 0.187 0.000 1.034 235 L CB -0.032 42.074 42.059 0.078 0.000 1.413 235 L HN 0.390 nan 8.230 nan 0.000 0.594 236 Y N 2.066 122.449 120.300 0.137 0.000 2.145 236 Y HA -0.142 4.412 4.550 0.008 0.000 0.286 236 Y C 1.456 177.405 175.900 0.082 0.000 1.145 236 Y CA 1.448 59.593 58.100 0.073 0.000 1.148 236 Y CB 0.268 38.721 38.460 -0.012 0.000 0.981 236 Y HN 0.480 nan 8.280 nan 0.000 0.507 237 N N -1.290 117.412 118.700 0.003 0.000 3.002 237 N HA 0.143 4.888 4.740 0.008 0.000 0.331 237 N C -1.003 174.424 175.510 -0.138 0.000 1.384 237 N CA -0.257 52.718 53.050 -0.125 0.000 0.780 237 N CB 0.392 38.841 38.487 -0.064 0.000 1.492 237 N HN -0.064 nan 8.380 nan 0.000 0.608 238 T N 2.420 116.779 114.554 -0.324 0.000 2.769 238 T HA 0.259 4.613 4.350 0.008 0.000 0.293 238 T C -2.052 172.487 174.700 -0.268 0.000 0.931 238 T CA -0.448 61.275 62.100 -0.629 0.000 1.139 238 T CB 0.433 68.949 68.868 -0.587 0.000 0.881 238 T HN 0.468 nan 8.240 nan 0.000 0.532 239 P HA 0.297 nan 4.420 nan 0.000 0.277 239 P C -2.754 174.507 177.300 -0.065 0.000 1.271 239 P CA -2.093 61.007 63.100 -0.000 0.000 0.795 239 P CB -0.098 31.722 31.700 0.199 0.000 1.101 240 P HA 0.039 nan 4.420 nan 0.000 0.260 240 P C 1.072 178.375 177.300 0.005 0.000 1.651 240 P CA 0.083 63.176 63.100 -0.012 0.000 1.139 240 P CB -0.603 31.098 31.700 0.002 0.000 1.756 241 T N -0.609 113.901 114.554 -0.073 0.000 2.746 241 T HA -0.203 4.152 4.350 0.008 0.000 0.267 241 T C 1.440 176.203 174.700 0.104 0.000 1.039 241 T CA 0.777 62.818 62.100 -0.098 0.000 1.142 241 T CB -1.046 67.562 68.868 -0.434 0.000 0.866 241 T HN 0.119 nan 8.240 nan 0.000 0.444 242 F N 2.143 122.071 119.950 -0.035 0.000 2.186 242 F HA 0.086 4.618 4.527 0.007 0.000 0.299 242 F C 2.527 178.370 175.800 0.073 0.000 1.090 242 F CA 0.917 58.931 58.000 0.023 0.000 1.307 242 F CB -0.431 38.555 39.000 -0.024 0.000 1.019 242 F HN 0.113 nan 8.300 nan 0.000 0.489 243 S N 0.669 116.390 115.700 0.035 0.000 2.382 243 S HA -0.137 4.338 4.470 0.008 0.000 0.228 243 S C 2.099 176.572 174.600 -0.211 0.000 1.027 243 S CA 1.534 59.676 58.200 -0.097 0.000 0.991 243 S CB -0.421 62.755 63.200 -0.041 0.000 0.823 243 S HN 0.388 nan 8.310 nan 0.000 0.469 244 I N 0.148 120.625 120.570 -0.155 0.000 2.353 244 I HA -0.159 4.016 4.170 0.008 0.000 0.248 244 I C 2.222 178.215 176.117 -0.206 0.000 1.119 244 I CA 1.106 62.246 61.300 -0.267 0.000 1.417 244 I CB -0.359 37.552 38.000 -0.148 0.000 1.078 244 I HN 0.300 nan 8.210 nan 0.000 0.421 245 Y N 1.259 121.423 120.300 -0.228 0.000 2.128 245 Y HA -0.297 4.258 4.550 0.008 0.000 0.284 245 Y C 2.523 178.208 175.900 -0.358 0.000 1.154 245 Y CA 1.757 59.688 58.100 -0.281 0.000 1.149 245 Y CB -0.098 38.159 38.460 -0.338 0.000 0.976 245 Y HN 0.008 nan 8.280 nan 0.000 0.505 246 M N -0.484 118.744 119.600 -0.620 0.000 2.175 246 M HA -0.106 4.379 4.480 0.008 0.000 0.264 246 M C 2.241 178.281 176.300 -0.432 0.000 1.063 246 M CA 1.121 56.043 55.300 -0.630 0.000 1.119 246 M CB -1.299 30.996 32.600 -0.509 0.000 1.377 246 M HN 0.531 nan 8.290 nan 0.000 0.415 247 L N 0.638 121.643 121.223 -0.363 0.000 2.012 247 L HA -0.192 4.153 4.340 0.008 0.000 0.210 247 L C 2.630 179.347 176.870 -0.254 0.000 1.073 247 L CA 1.947 56.610 54.840 -0.294 0.000 0.748 247 L CB -0.758 41.085 42.059 -0.360 0.000 0.891 247 L HN 0.187 nan 8.230 nan 0.000 0.431 248 R N 0.024 120.353 120.500 -0.286 0.000 2.094 248 R HA -0.217 4.128 4.340 0.008 0.000 0.239 248 R C 2.080 178.261 176.300 -0.198 0.000 1.137 248 R CA 2.129 58.105 56.100 -0.207 0.000 0.943 248 R CB -0.873 29.306 30.300 -0.202 0.000 0.850 248 R HN 0.505 nan 8.270 nan 0.000 0.433 249 N N 0.112 118.609 118.700 -0.337 0.000 2.104 249 N HA -0.142 4.603 4.740 0.008 0.000 0.190 249 N C 1.826 177.268 175.510 -0.113 0.000 1.024 249 N CA 1.462 54.356 53.050 -0.260 0.000 0.853 249 N CB -0.450 37.793 38.487 -0.405 0.000 1.008 249 N HN 0.042 nan 8.380 nan 0.000 0.424 250 V N 1.097 120.931 119.914 -0.133 0.000 2.358 250 V HA -0.145 3.980 4.120 0.008 0.000 0.246 250 V C 2.237 178.393 176.094 0.103 0.000 1.047 250 V CA 1.143 63.424 62.300 -0.031 0.000 1.035 250 V CB -0.519 31.247 31.823 -0.094 0.000 0.658 250 V HN 0.255 nan 8.190 nan 0.000 0.452 251 L N -0.404 120.830 121.223 0.017 0.000 2.083 251 L HA -0.180 4.165 4.340 0.008 0.000 0.209 251 L C 2.379 179.281 176.870 0.053 0.000 1.083 251 L CA 1.481 56.343 54.840 0.037 0.000 0.752 251 L CB -0.738 41.317 42.059 -0.006 0.000 0.899 251 L HN 0.318 nan 8.230 nan 0.000 0.433 252 D N -0.704 119.721 120.400 0.042 0.000 2.149 252 D HA -0.240 4.405 4.640 0.008 0.000 0.198 252 D C 1.772 178.127 176.300 0.092 0.000 0.990 252 D CA 1.128 55.155 54.000 0.046 0.000 0.839 252 D CB -0.117 40.701 40.800 0.031 0.000 0.948 252 D HN 0.436 nan 8.370 nan 0.000 0.460 253 W N 1.479 122.748 121.300 -0.052 0.000 2.381 253 W HA -0.082 4.582 4.660 0.007 0.000 0.301 253 W C 2.092 178.594 176.519 -0.029 0.000 1.205 253 W CA 1.019 58.341 57.345 -0.038 0.000 1.285 253 W CB -0.391 29.043 29.460 -0.043 0.000 1.133 253 W HN -0.134 nan 8.180 nan 0.000 0.521 254 I N 0.834 121.442 120.570 0.063 0.000 2.226 254 I HA -0.310 3.865 4.170 0.008 0.000 0.245 254 I C 2.536 178.540 176.117 -0.189 0.000 1.100 254 I CA 1.819 63.019 61.300 -0.168 0.000 1.374 254 I CB -0.739 37.283 38.000 0.037 0.000 1.057 254 I HN -0.019 nan 8.210 nan 0.000 0.413 255 K N 1.063 121.408 120.400 -0.091 0.000 2.057 255 K HA -0.228 4.096 4.320 0.008 0.000 0.207 255 K C 1.623 178.153 176.600 -0.117 0.000 1.049 255 K CA 1.931 58.169 56.287 -0.081 0.000 0.931 255 K CB -0.035 32.442 32.500 -0.039 0.000 0.714 255 K HN 0.163 nan 8.250 nan 0.000 0.440 256 D N 0.790 121.109 120.400 -0.135 0.000 2.218 256 D HA -0.132 4.513 4.640 0.008 0.000 0.204 256 D C 1.646 177.822 176.300 -0.206 0.000 0.976 256 D CA 1.063 54.979 54.000 -0.140 0.000 0.853 256 D CB -0.011 40.722 40.800 -0.113 0.000 0.939 256 D HN 0.365 nan 8.370 nan 0.000 0.481 257 L N -3.941 117.082 121.223 -0.334 0.000 2.591 257 L HA 0.483 4.827 4.340 0.008 0.000 0.228 257 L C 1.409 178.150 176.870 -0.215 0.000 1.133 257 L CA 0.668 55.306 54.840 -0.336 0.000 0.880 257 L CB 0.009 41.736 42.059 -0.554 0.000 1.033 257 L HN 0.018 nan 8.230 nan 0.000 0.450 258 G N -2.270 106.428 108.800 -0.170 0.000 2.198 258 G HA2 0.297 4.262 3.960 0.008 0.000 0.156 258 G HA3 0.297 4.262 3.960 0.008 0.000 0.156 258 G C 0.660 175.503 174.900 -0.095 0.000 1.012 258 G CA -0.378 44.656 45.100 -0.111 0.000 0.692 258 G HN 1.226 nan 8.290 nan 0.000 0.492 259 G N -0.676 108.057 108.800 -0.112 0.000 2.660 259 G HA2 0.310 4.275 3.960 0.008 0.000 0.215 259 G HA3 0.310 4.275 3.960 0.008 0.000 0.215 259 G C 1.169 176.034 174.900 -0.059 0.000 1.345 259 G CA 1.246 46.301 45.100 -0.074 0.000 0.877 259 G HN 1.818 nan 8.290 nan 0.000 0.549 260 A N -0.970 121.831 122.820 -0.032 0.000 1.930 260 A HA 0.152 4.476 4.320 0.008 0.000 0.217 260 A C 2.083 179.663 177.584 -0.006 0.000 1.175 260 A CA 2.388 54.418 52.037 -0.012 0.000 0.627 260 A CB -0.459 18.540 19.000 -0.002 0.000 0.815 260 A HN 0.829 nan 8.150 nan 0.000 0.443 261 E N -0.162 120.031 120.200 -0.011 0.000 2.106 261 E HA -0.000 4.355 4.350 0.008 0.000 0.192 261 E C 2.229 178.821 176.600 -0.013 0.000 0.984 261 E CA 0.978 57.375 56.400 -0.004 0.000 0.806 261 E CB -0.255 29.442 29.700 -0.005 0.000 0.750 261 E HN 0.608 nan 8.360 nan 0.000 0.458 262 A N 0.756 123.554 122.820 -0.036 0.000 1.898 262 A HA -0.148 4.177 4.320 0.008 0.000 0.216 262 A C 2.184 179.738 177.584 -0.050 0.000 1.181 262 A CA 0.976 52.982 52.037 -0.052 0.000 0.620 262 A CB -0.443 18.505 19.000 -0.087 0.000 0.819 262 A HN 0.238 nan 8.150 nan 0.000 0.442 263 I N -0.254 120.283 120.570 -0.056 0.000 2.394 263 I HA -0.150 4.025 4.170 0.008 0.000 0.251 263 I C 2.588 178.718 176.117 0.022 0.000 1.136 263 I CA 1.150 62.433 61.300 -0.028 0.000 1.425 263 I CB -0.162 37.830 38.000 -0.015 0.000 1.079 263 I HN 0.301 nan 8.210 nan 0.000 0.425 264 A N 0.044 122.879 122.820 0.025 0.000 1.902 264 A HA -0.245 4.079 4.320 0.008 0.000 0.217 264 A C 2.340 179.948 177.584 0.041 0.000 1.181 264 A CA 1.764 53.827 52.037 0.044 0.000 0.623 264 A CB -0.544 18.482 19.000 0.042 0.000 0.818 264 A HN 0.398 nan 8.150 nan 0.000 0.443 265 K N -0.830 119.584 120.400 0.023 0.000 2.057 265 K HA -0.222 4.103 4.320 0.008 0.000 0.207 265 K C 2.393 179.012 176.600 0.032 0.000 1.049 265 K CA 1.713 58.014 56.287 0.023 0.000 0.931 265 K CB -0.156 32.349 32.500 0.008 0.000 0.714 265 K HN 0.704 nan 8.250 nan 0.000 0.440 266 Q N 0.836 120.654 119.800 0.030 0.000 2.119 266 Q HA -0.151 4.194 4.340 0.008 0.000 0.201 266 Q C 1.621 177.662 176.000 0.068 0.000 0.972 266 Q CA 1.410 57.240 55.803 0.045 0.000 0.847 266 Q CB 0.124 28.888 28.738 0.045 0.000 0.903 266 Q HN 0.223 nan 8.270 nan 0.000 0.433 267 N N 0.592 119.339 118.700 0.077 0.000 2.188 267 N HA -0.137 4.608 4.740 0.008 0.000 0.184 267 N C 1.346 176.914 175.510 0.096 0.000 1.018 267 N CA 1.398 54.506 53.050 0.096 0.000 0.858 267 N CB -0.086 38.467 38.487 0.109 0.000 0.989 267 N HN 0.391 nan 8.380 nan 0.000 0.426 268 E N 0.357 120.607 120.200 0.083 0.000 2.150 268 E HA -0.185 4.170 4.350 0.008 0.000 0.193 268 E C 1.590 178.239 176.600 0.082 0.000 0.985 268 E CA 0.770 57.221 56.400 0.086 0.000 0.814 268 E CB 0.049 29.788 29.700 0.065 0.000 0.752 268 E HN 0.302 nan 8.360 nan 0.000 0.466 269 E N 1.697 121.937 120.200 0.066 0.000 2.072 269 E HA -0.179 4.176 4.350 0.008 0.000 0.191 269 E C 1.623 178.261 176.600 0.064 0.000 0.985 269 E CA 1.453 57.888 56.400 0.059 0.000 0.801 269 E CB 0.057 29.786 29.700 0.048 0.000 0.750 269 E HN 0.044 nan 8.360 nan 0.000 0.452 270 K N 0.005 120.448 120.400 0.071 0.000 2.032 270 K HA -0.108 4.217 4.320 0.008 0.000 0.209 270 K C 2.169 178.803 176.600 0.057 0.000 1.048 270 K CA 1.601 57.930 56.287 0.071 0.000 0.927 270 K CB -0.363 32.187 32.500 0.083 0.000 0.712 270 K HN 0.224 nan 8.250 nan 0.000 0.441 271 A N 1.541 124.412 122.820 0.084 0.000 1.902 271 A HA -0.228 4.097 4.320 0.008 0.000 0.217 271 A C 2.049 179.719 177.584 0.142 0.000 1.181 271 A CA 1.827 53.922 52.037 0.097 0.000 0.623 271 A CB -0.446 18.698 19.000 0.242 0.000 0.818 271 A HN 0.292 nan 8.150 nan 0.000 0.443 272 K N -0.100 120.388 120.400 0.146 0.000 2.063 272 K HA -0.143 4.182 4.320 0.008 0.000 0.208 272 K C 1.765 178.406 176.600 0.069 0.000 1.048 272 K CA 1.770 58.135 56.287 0.129 0.000 0.928 272 K CB -0.389 32.161 32.500 0.084 0.000 0.713 272 K HN 0.486 nan 8.250 nan 0.000 0.442 273 I N 1.000 121.588 120.570 0.030 0.000 2.163 273 I HA -0.311 3.864 4.170 0.008 0.000 0.243 273 I C 2.230 178.306 176.117 -0.069 0.000 1.085 273 I CA 1.391 62.685 61.300 -0.009 0.000 1.347 273 I CB -0.200 37.800 38.000 -0.000 0.000 1.044 273 I HN 0.216 nan 8.210 nan 0.000 0.408 274 I N -0.976 119.515 120.570 -0.132 0.000 2.333 274 I HA -0.242 3.933 4.170 0.008 0.000 0.246 274 I C 2.340 178.286 176.117 -0.286 0.000 1.106 274 I CA 1.358 62.486 61.300 -0.287 0.000 1.411 274 I CB -0.456 37.312 38.000 -0.386 0.000 1.082 274 I HN 0.136 nan 8.210 nan 0.000 0.420 275 Y N 1.194 121.438 120.300 -0.094 0.000 2.242 275 Y HA -0.237 4.318 4.550 0.009 0.000 0.291 275 Y C 2.356 178.215 175.900 -0.069 0.000 1.137 275 Y CA 0.951 59.005 58.100 -0.076 0.000 1.181 275 Y CB -0.236 38.207 38.460 -0.028 0.000 0.989 275 Y HN 0.160 nan 8.280 nan 0.000 0.527 276 D N -0.704 119.753 120.400 0.094 0.000 2.144 276 D HA -0.144 4.501 4.640 0.008 0.000 0.199 276 D C 2.084 178.384 176.300 0.001 0.000 0.984 276 D CA 1.737 55.763 54.000 0.043 0.000 0.834 276 D CB -0.484 40.333 40.800 0.028 0.000 0.955 276 D HN 0.258 nan 8.370 nan 0.000 0.465 277 T N 0.776 115.294 114.554 -0.059 0.000 2.746 277 T HA -0.068 4.287 4.350 0.008 0.000 0.267 277 T C 2.213 176.870 174.700 -0.073 0.000 1.039 277 T CA 0.553 62.595 62.100 -0.097 0.000 1.142 277 T CB -0.146 68.599 68.868 -0.205 0.000 0.866 277 T HN 0.157 nan 8.240 nan 0.000 0.444 278 I N 1.232 121.724 120.570 -0.129 0.000 2.179 278 I HA -0.165 4.010 4.170 0.008 0.000 0.242 278 I C 2.237 178.390 176.117 0.061 0.000 1.088 278 I CA 1.214 62.486 61.300 -0.048 0.000 1.357 278 I CB -0.298 37.643 38.000 -0.098 0.000 1.051 278 I HN 0.120 nan 8.210 nan 0.000 0.409 279 D N 0.589 121.022 120.400 0.055 0.000 2.178 279 D HA -0.146 4.499 4.640 0.008 0.000 0.202 279 D C 1.809 178.138 176.300 0.048 0.000 0.974 279 D CA 1.077 55.110 54.000 0.055 0.000 0.841 279 D CB -0.150 40.678 40.800 0.047 0.000 0.953 279 D HN 0.427 nan 8.370 nan 0.000 0.478 280 E N 0.035 120.261 120.200 0.043 0.000 2.489 280 E HA -0.008 4.347 4.350 0.008 0.000 0.193 280 E C 1.384 178.016 176.600 0.052 0.000 1.057 280 E CA 0.004 56.426 56.400 0.037 0.000 0.866 280 E CB 0.226 29.939 29.700 0.022 0.000 0.916 280 E HN 0.134 nan 8.360 nan 0.000 0.500 281 S N 0.059 115.814 115.700 0.093 0.000 2.603 281 S HA -0.021 4.454 4.470 0.008 0.000 0.220 281 S C 0.311 174.970 174.600 0.097 0.000 0.967 281 S CA -0.077 58.200 58.200 0.129 0.000 0.920 281 S CB -0.448 62.931 63.200 0.298 0.000 0.773 281 S HN 0.286 nan 8.310 nan 0.000 0.529 282 N N 1.022 119.764 118.700 0.069 0.000 2.725 282 N HA -0.165 4.580 4.740 0.008 0.000 0.251 282 N C 0.679 176.228 175.510 0.064 0.000 1.031 282 N CA 0.253 53.334 53.050 0.053 0.000 0.720 282 N CB -1.551 36.958 38.487 0.036 0.000 0.930 282 N HN 0.844 nan 8.380 nan 0.000 0.543 283 G N -1.205 107.636 108.800 0.068 0.000 2.179 283 G HA2 -0.406 3.559 3.960 0.008 0.000 0.260 283 G HA3 -0.406 3.559 3.960 0.008 0.000 0.260 283 G C 0.578 175.492 174.900 0.023 0.000 0.977 283 G CA 0.461 45.588 45.100 0.045 0.000 0.641 283 G HN 0.479 nan 8.290 nan 0.000 0.533 284 F N 0.652 120.527 119.950 -0.124 0.000 2.146 284 F HA 0.321 4.853 4.527 0.009 0.000 0.298 284 F C 1.166 176.709 175.800 -0.428 0.000 1.096 284 F CA 1.022 58.848 58.000 -0.290 0.000 1.275 284 F CB 0.082 38.837 39.000 -0.408 0.000 1.008 284 F HN 0.233 nan 8.300 nan 0.000 0.480 285 Y N -0.175 120.183 120.300 0.096 0.000 2.341 285 Y HA 0.531 5.086 4.550 0.008 0.000 0.337 285 Y C -0.554 175.353 175.900 0.013 0.000 1.014 285 Y CA -1.234 56.863 58.100 -0.005 0.000 1.111 285 Y CB 1.482 39.874 38.460 -0.112 0.000 1.194 285 Y HN -0.457 nan 8.280 nan 0.000 0.462 286 V N 2.995 123.028 119.914 0.198 0.000 2.444 286 V HA 0.540 4.665 4.120 0.008 0.000 0.294 286 V C 0.337 176.561 176.094 0.217 0.000 1.022 286 V CA -0.971 61.420 62.300 0.151 0.000 0.850 286 V CB 1.559 33.433 31.823 0.085 0.000 0.992 286 V HN 0.977 nan 8.190 nan 0.000 0.426 287 G N 1.452 110.374 108.800 0.203 0.000 2.467 287 G HA2 0.195 4.160 3.960 0.008 0.000 0.257 287 G HA3 0.195 4.160 3.960 0.008 0.000 0.257 287 G C 0.700 175.738 174.900 0.230 0.000 1.227 287 G CA -0.076 45.183 45.100 0.265 0.000 0.835 287 G HN 0.901 nan 8.290 nan 0.000 0.556 288 H N 1.790 120.973 119.070 0.188 0.000 2.403 288 H HA 0.130 4.691 4.556 0.008 0.000 0.298 288 H C 1.466 176.887 175.328 0.156 0.000 1.059 288 H CA 0.958 57.102 56.048 0.159 0.000 1.363 288 H CB 0.153 30.016 29.762 0.169 0.000 1.410 288 H HN 0.506 nan 8.280 nan 0.000 0.528 289 A N 1.601 124.482 122.820 0.102 0.000 2.388 289 A HA 0.131 4.456 4.320 0.008 0.000 0.257 289 A C 0.060 177.622 177.584 -0.037 0.000 1.095 289 A CA -0.335 51.719 52.037 0.029 0.000 0.791 289 A CB 0.195 19.291 19.000 0.160 0.000 1.029 289 A HN 0.583 nan 8.150 nan 0.000 0.489 290 E N 1.051 121.209 120.200 -0.070 0.000 2.442 290 E HA -0.002 4.353 4.350 0.008 0.000 0.262 290 E C 0.686 177.242 176.600 -0.074 0.000 1.004 290 E CA -0.069 56.291 56.400 -0.066 0.000 0.928 290 E CB 0.632 30.292 29.700 -0.067 0.000 0.937 290 E HN 0.617 nan 8.360 nan 0.000 0.446 291 K N 1.929 122.276 120.400 -0.088 0.000 2.074 291 K HA -0.190 4.135 4.320 0.008 0.000 0.209 291 K C 1.894 178.412 176.600 -0.137 0.000 1.048 291 K CA 1.453 57.660 56.287 -0.132 0.000 0.926 291 K CB -0.284 32.150 32.500 -0.109 0.000 0.713 291 K HN 0.687 nan 8.250 nan 0.000 0.444 292 G N 0.208 108.946 108.800 -0.103 0.000 2.559 292 G HA2 -0.147 3.818 3.960 0.008 0.000 0.216 292 G HA3 -0.147 3.818 3.960 0.008 0.000 0.216 292 G C 1.142 175.984 174.900 -0.096 0.000 1.126 292 G CA 0.497 45.536 45.100 -0.101 0.000 0.778 292 G HN 0.175 nan 8.290 nan 0.000 0.543 293 S N -0.526 115.126 115.700 -0.080 0.000 2.629 293 S HA 0.260 4.735 4.470 0.008 0.000 0.236 293 S C 0.780 175.377 174.600 -0.006 0.000 1.010 293 S CA -0.672 57.500 58.200 -0.046 0.000 0.981 293 S CB 0.553 63.734 63.200 -0.031 0.000 0.919 293 S HN 0.306 nan 8.310 nan 0.000 0.514 294 R N 2.499 122.960 120.500 -0.066 0.000 2.502 294 R HA 0.109 4.453 4.340 0.008 0.000 0.292 294 R C 0.437 176.784 176.300 0.079 0.000 0.998 294 R CA 0.146 56.211 56.100 -0.058 0.000 1.056 294 R CB 0.298 30.306 30.300 -0.486 0.000 0.939 294 R HN 0.149 nan 8.270 nan 0.000 0.411 295 S N 2.737 118.575 115.700 0.230 0.000 2.562 295 S HA 0.064 4.539 4.470 0.008 0.000 0.281 295 S C 1.293 176.081 174.600 0.313 0.000 1.333 295 S CA -0.561 57.790 58.200 0.252 0.000 1.052 295 S CB 0.532 63.888 63.200 0.260 0.000 0.884 295 S HN 0.566 nan 8.310 nan 0.000 0.506 296 L N 4.152 125.520 121.223 0.241 0.000 2.558 296 L HA 0.096 4.440 4.340 0.008 0.000 0.225 296 L C 1.738 178.720 176.870 0.186 0.000 1.128 296 L CA 0.172 55.149 54.840 0.228 0.000 0.868 296 L CB -0.224 41.940 42.059 0.174 0.000 1.006 296 L HN 0.663 nan 8.230 nan 0.000 0.454 297 M N -1.022 118.692 119.600 0.191 0.000 2.730 297 M HA 0.159 4.644 4.480 0.008 0.000 0.258 297 M C -0.166 176.169 176.300 0.058 0.000 1.279 297 M CA 0.703 56.106 55.300 0.171 0.000 1.183 297 M CB -0.073 32.703 32.600 0.294 0.000 1.291 297 M HN 0.110 nan 8.290 nan 0.000 0.518 298 N N 0.292 119.062 118.700 0.118 0.000 2.504 298 N HA 0.372 5.117 4.740 0.008 0.000 0.280 298 N C -1.193 174.388 175.510 0.118 0.000 1.052 298 N CA -0.181 52.916 53.050 0.078 0.000 0.887 298 N CB 2.613 41.179 38.487 0.131 0.000 1.323 298 N HN -0.205 nan 8.380 nan 0.000 0.509 299 V N 1.826 121.774 119.914 0.057 0.000 2.348 299 V HA 0.402 4.527 4.120 0.008 0.000 0.270 299 V C 0.253 176.450 176.094 0.172 0.000 1.037 299 V CA -0.563 61.763 62.300 0.043 0.000 0.872 299 V CB 0.486 32.168 31.823 -0.235 0.000 1.002 299 V HN 0.752 nan 8.190 nan 0.000 0.464 300 T N 3.230 117.920 114.554 0.226 0.000 2.829 300 T HA 0.862 5.217 4.350 0.008 0.000 0.282 300 T C -0.717 174.164 174.700 0.303 0.000 0.990 300 T CA -0.521 61.679 62.100 0.167 0.000 1.028 300 T CB 1.346 70.283 68.868 0.114 0.000 0.951 300 T HN 0.658 nan 8.240 nan 0.000 0.460 301 F N 0.077 120.039 119.950 0.020 0.000 2.741 301 F HA 0.741 5.272 4.527 0.007 0.000 0.311 301 F C -1.581 174.212 175.800 -0.011 0.000 1.149 301 F CA -1.392 56.621 58.000 0.021 0.000 0.930 301 F CB 1.035 40.019 39.000 -0.027 0.000 1.312 301 F HN 0.795 nan 8.300 nan 0.000 0.450 302 N N 0.449 119.237 118.700 0.147 0.000 2.455 302 N HA 0.714 5.459 4.740 0.008 0.000 0.278 302 N C -1.974 173.572 175.510 0.060 0.000 1.291 302 N CA -0.880 52.172 53.050 0.004 0.000 0.780 302 N CB 2.057 40.530 38.487 -0.022 0.000 1.520 302 N HN 0.653 nan 8.380 nan 0.000 0.486 303 L N 0.256 121.436 121.223 -0.070 0.000 2.567 303 L HA 0.475 4.819 4.340 0.008 0.000 0.238 303 L C 1.936 178.660 176.870 -0.243 0.000 1.168 303 L CA -0.493 54.191 54.840 -0.260 0.000 0.817 303 L CB 0.337 42.207 42.059 -0.316 0.000 1.409 303 L HN 0.610 nan 8.230 nan 0.000 0.502 304 R N -0.237 120.047 120.500 -0.359 0.000 2.189 304 R HA -0.046 4.298 4.340 0.008 0.000 0.223 304 R C -0.424 175.802 176.300 -0.124 0.000 1.092 304 R CA 0.891 56.862 56.100 -0.215 0.000 0.989 304 R CB -0.318 29.844 30.300 -0.230 0.000 0.876 304 R HN 0.824 nan 8.270 nan 0.000 0.457 305 N N -2.205 116.427 118.700 -0.113 0.000 2.853 305 N HA -0.012 4.733 4.740 0.008 0.000 0.258 305 N C -0.010 175.476 175.510 -0.040 0.000 1.444 305 N CA -0.694 52.322 53.050 -0.058 0.000 0.837 305 N CB 0.664 39.128 38.487 -0.039 0.000 1.489 305 N HN -0.334 nan 8.380 nan 0.000 0.529 306 E N -0.055 120.132 120.200 -0.022 0.000 2.110 306 E HA -0.213 4.142 4.350 0.008 0.000 0.193 306 E C 1.196 177.799 176.600 0.005 0.000 0.988 306 E CA 1.629 58.022 56.400 -0.013 0.000 0.804 306 E CB -0.040 29.655 29.700 -0.009 0.000 0.745 306 E HN 0.715 nan 8.360 nan 0.000 0.458 307 E N -0.168 120.042 120.200 0.016 0.000 2.072 307 E HA -0.170 4.185 4.350 0.008 0.000 0.191 307 E C 2.107 178.755 176.600 0.080 0.000 0.985 307 E CA 1.047 57.472 56.400 0.041 0.000 0.801 307 E CB -0.143 29.580 29.700 0.039 0.000 0.750 307 E HN 0.355 nan 8.360 nan 0.000 0.452 308 L N 1.038 122.306 121.223 0.076 0.000 2.083 308 L HA -0.186 4.159 4.340 0.008 0.000 0.209 308 L C 2.469 179.420 176.870 0.134 0.000 1.083 308 L CA 0.763 55.696 54.840 0.155 0.000 0.752 308 L CB -0.526 41.563 42.059 0.051 0.000 0.899 308 L HN 0.177 nan 8.230 nan 0.000 0.433 309 N N -0.239 118.485 118.700 0.039 0.000 2.036 309 N HA -0.230 4.514 4.740 0.008 0.000 0.195 309 N C 1.910 177.460 175.510 0.067 0.000 1.037 309 N CA 1.384 54.450 53.050 0.027 0.000 0.855 309 N CB -0.205 38.269 38.487 -0.020 0.000 1.033 309 N HN 0.294 nan 8.380 nan 0.000 0.423 310 Q N 0.713 120.543 119.800 0.050 0.000 2.079 310 Q HA -0.084 4.261 4.340 0.008 0.000 0.200 310 Q C 2.048 178.085 176.000 0.061 0.000 0.974 310 Q CA 1.103 56.931 55.803 0.041 0.000 0.840 310 Q CB -0.279 28.479 28.738 0.033 0.000 0.898 310 Q HN 0.574 nan 8.270 nan 0.000 0.430 311 Q N -0.567 119.312 119.800 0.132 0.000 2.084 311 Q HA -0.155 4.190 4.340 0.008 0.000 0.202 311 Q C 1.890 177.936 176.000 0.077 0.000 0.978 311 Q CA 1.242 57.170 55.803 0.208 0.000 0.844 311 Q CB -0.238 28.756 28.738 0.427 0.000 0.898 311 Q HN 0.273 nan 8.270 nan 0.000 0.426 312 F N 1.135 120.881 119.950 -0.340 0.000 2.095 312 F HA -0.222 4.311 4.527 0.009 0.000 0.298 312 F C 1.740 177.324 175.800 -0.359 0.000 1.104 312 F CA 1.390 58.906 58.000 -0.806 0.000 1.232 312 F CB -0.180 38.412 39.000 -0.681 0.000 0.987 312 F HN -0.034 nan 8.300 nan 0.000 0.475 313 L N -0.203 120.873 121.223 -0.247 0.000 2.093 313 L HA -0.155 4.189 4.340 0.008 0.000 0.208 313 L C 2.769 179.505 176.870 -0.223 0.000 1.085 313 L CA 1.012 55.686 54.840 -0.277 0.000 0.755 313 L CB -1.101 40.909 42.059 -0.081 0.000 0.904 313 L HN 0.273 nan 8.230 nan 0.000 0.435 314 A N 0.285 123.030 122.820 -0.126 0.000 1.902 314 A HA -0.254 4.071 4.320 0.008 0.000 0.217 314 A C 2.306 179.849 177.584 -0.069 0.000 1.181 314 A CA 2.011 54.013 52.037 -0.059 0.000 0.623 314 A CB -0.376 18.625 19.000 0.002 0.000 0.818 314 A HN 0.252 nan 8.150 nan 0.000 0.443 315 K N 0.295 120.627 120.400 -0.113 0.000 2.097 315 K HA 0.035 4.360 4.320 0.008 0.000 0.206 315 K C 1.964 178.494 176.600 -0.116 0.000 1.049 315 K CA 1.623 57.874 56.287 -0.059 0.000 0.933 315 K CB -0.582 31.932 32.500 0.023 0.000 0.717 315 K HN 0.303 nan 8.250 nan 0.000 0.442 316 A N 1.231 123.834 122.820 -0.361 0.000 1.865 316 A HA -0.246 4.079 4.320 0.008 0.000 0.217 316 A C 2.170 179.811 177.584 0.096 0.000 1.191 316 A CA 2.180 54.044 52.037 -0.288 0.000 0.623 316 A CB -0.717 17.900 19.000 -0.638 0.000 0.826 316 A HN 0.474 nan 8.150 nan 0.000 0.444 317 K N -0.014 120.391 120.400 0.008 0.000 2.097 317 K HA -0.215 4.110 4.320 0.008 0.000 0.206 317 K C 2.064 178.715 176.600 0.085 0.000 1.049 317 K CA 1.726 58.055 56.287 0.071 0.000 0.933 317 K CB -0.212 32.301 32.500 0.021 0.000 0.717 317 K HN 0.664 nan 8.250 nan 0.000 0.442 318 E N -0.039 120.200 120.200 0.064 0.000 2.153 318 E HA -0.196 4.159 4.350 0.008 0.000 0.194 318 E C 1.212 177.872 176.600 0.099 0.000 0.988 318 E CA 0.886 57.326 56.400 0.067 0.000 0.811 318 E CB 0.158 29.893 29.700 0.058 0.000 0.746 318 E HN 0.321 nan 8.360 nan 0.000 0.466 319 Q N -0.481 119.421 119.800 0.170 0.000 2.322 319 Q HA 0.109 4.454 4.340 0.008 0.000 0.203 319 Q C 0.918 177.030 176.000 0.187 0.000 0.923 319 Q CA 0.764 56.706 55.803 0.230 0.000 0.949 319 Q CB 1.125 30.087 28.738 0.374 0.000 1.039 319 Q HN 0.536 nan 8.270 nan 0.000 0.496 320 G N 0.395 109.267 108.800 0.119 0.000 2.176 320 G HA2 -0.243 3.722 3.960 0.008 0.000 0.232 320 G HA3 -0.243 3.722 3.960 0.008 0.000 0.232 320 G C -0.163 174.731 174.900 -0.011 0.000 0.986 320 G CA -0.481 44.601 45.100 -0.030 0.000 0.643 320 G HN 0.275 nan 8.290 nan 0.000 0.522 321 F N 0.756 120.852 119.950 0.244 0.000 2.456 321 F HA 0.563 5.096 4.527 0.010 0.000 0.358 321 F C 0.790 176.694 175.800 0.172 0.000 1.095 321 F CA -0.461 57.715 58.000 0.294 0.000 1.216 321 F CB 1.596 40.690 39.000 0.157 0.000 1.125 321 F HN -0.023 nan 8.300 nan 0.000 0.549 322 V N 2.074 122.205 119.914 0.362 0.000 2.555 322 V HA 0.661 4.785 4.120 0.008 0.000 0.302 322 V C 0.503 176.748 176.094 0.252 0.000 1.038 322 V CA -0.333 62.102 62.300 0.224 0.000 0.887 322 V CB 1.080 32.982 31.823 0.131 0.000 0.991 322 V HN 0.983 nan 8.190 nan 0.000 0.434 323 G N 3.417 112.316 108.800 0.165 0.000 2.157 323 G HA2 -0.214 3.751 3.960 0.008 0.000 0.248 323 G HA3 -0.214 3.751 3.960 0.008 0.000 0.248 323 G C 0.521 175.489 174.900 0.113 0.000 0.979 323 G CA 0.342 45.527 45.100 0.143 0.000 0.650 323 G HN 0.636 nan 8.290 nan 0.000 0.529 324 L N -0.014 121.254 121.223 0.075 0.000 2.478 324 L HA 0.134 4.479 4.340 0.008 0.000 0.223 324 L C 1.269 178.103 176.870 -0.060 0.000 1.140 324 L CA 0.033 54.863 54.840 -0.017 0.000 0.842 324 L CB -0.330 41.677 42.059 -0.086 0.000 0.953 324 L HN 0.181 nan 8.230 nan 0.000 0.452 325 N N 0.914 119.593 118.700 -0.036 0.000 2.412 325 N HA 0.108 4.853 4.740 0.008 0.000 0.258 325 N C 0.596 176.066 175.510 -0.066 0.000 1.236 325 N CA 0.435 53.449 53.050 -0.059 0.000 0.882 325 N CB 0.602 39.064 38.487 -0.041 0.000 1.066 325 N HN 0.103 nan 8.380 nan 0.000 0.465 326 G N 0.789 109.525 108.800 -0.106 0.000 2.664 326 G HA2 -0.087 3.878 3.960 0.008 0.000 0.242 326 G HA3 -0.087 3.878 3.960 0.008 0.000 0.242 326 G C -0.147 174.729 174.900 -0.040 0.000 1.225 326 G CA -0.312 44.734 45.100 -0.091 0.000 0.849 326 G HN 0.667 nan 8.290 nan 0.000 0.581 327 H N 0.971 119.979 119.070 -0.104 0.000 3.038 327 H HA -0.057 4.504 4.556 0.008 0.000 0.338 327 H C 2.072 177.341 175.328 -0.097 0.000 1.041 327 H CA 0.474 56.469 56.048 -0.088 0.000 1.394 327 H CB 0.712 30.399 29.762 -0.125 0.000 1.357 327 H HN 0.681 nan 8.280 nan 0.000 0.600 328 R N 2.186 122.372 120.500 -0.524 0.000 2.127 328 R HA -0.151 4.194 4.340 0.008 0.000 0.238 328 R C 1.727 177.952 176.300 -0.125 0.000 1.134 328 R CA 1.761 57.694 56.100 -0.278 0.000 0.975 328 R CB -0.678 29.447 30.300 -0.292 0.000 0.865 328 R HN 0.558 nan 8.270 nan 0.000 0.447 329 S N 0.692 116.390 115.700 -0.003 0.000 2.474 329 S HA -0.064 4.411 4.470 0.008 0.000 0.235 329 S C 1.951 176.570 174.600 0.030 0.000 0.997 329 S CA 0.890 59.150 58.200 0.100 0.000 0.949 329 S CB -0.028 63.311 63.200 0.232 0.000 0.766 329 S HN 0.429 nan 8.310 nan 0.000 0.517 330 V N -3.545 116.357 119.914 -0.020 0.000 3.497 330 V HA 0.638 4.763 4.120 0.008 0.000 0.272 330 V C 1.255 177.297 176.094 -0.087 0.000 1.474 330 V CA 0.095 62.337 62.300 -0.097 0.000 1.025 330 V CB -0.756 30.894 31.823 -0.289 0.000 0.820 330 V HN 0.806 nan 8.190 nan 0.000 0.437 331 G N 0.809 109.560 108.800 -0.081 0.000 2.575 331 G HA2 0.231 4.196 3.960 0.008 0.000 0.267 331 G HA3 0.231 4.196 3.960 0.008 0.000 0.267 331 G C 1.070 175.902 174.900 -0.114 0.000 1.264 331 G CA 0.452 45.501 45.100 -0.085 0.000 0.935 331 G HN 2.397 nan 8.290 nan 0.000 0.568 332 G N -2.148 106.583 108.800 -0.115 0.000 2.575 332 G HA2 0.105 4.070 3.960 0.008 0.000 0.267 332 G HA3 0.105 4.070 3.960 0.008 0.000 0.267 332 G C 0.424 175.174 174.900 -0.251 0.000 1.264 332 G CA 0.983 45.979 45.100 -0.174 0.000 0.935 332 G HN 2.326 nan 8.290 nan 0.000 0.568 333 C N -0.616 118.410 119.300 -0.457 0.000 2.707 333 C HA 0.928 5.393 4.460 0.008 0.000 0.313 333 C C 0.370 175.039 174.990 -0.535 0.000 1.209 333 C CA -0.556 58.105 59.018 -0.596 0.000 1.635 333 C CB 1.775 28.836 27.740 -1.132 0.000 2.206 333 C HN 0.993 nan 8.230 nan 0.000 0.485 334 R N 1.146 121.464 120.500 -0.303 0.000 2.515 334 R HA 0.617 4.962 4.340 0.008 0.000 0.291 334 R C -1.165 175.103 176.300 -0.054 0.000 1.046 334 R CA -0.091 55.928 56.100 -0.134 0.000 0.914 334 R CB 1.144 31.416 30.300 -0.047 0.000 1.191 334 R HN 0.948 nan 8.270 nan 0.000 0.435 335 A N 3.229 126.054 122.820 0.008 0.000 2.280 335 A HA 0.397 4.722 4.320 0.008 0.000 0.320 335 A C -0.590 177.047 177.584 0.087 0.000 1.366 335 A CA -0.460 51.588 52.037 0.018 0.000 0.938 335 A CB 0.995 19.946 19.000 -0.082 0.000 1.157 335 A HN 0.653 nan 8.150 nan 0.000 0.536 336 S N 2.158 117.914 115.700 0.094 0.000 2.474 336 S HA 0.387 4.862 4.470 0.008 0.000 0.276 336 S C 0.516 175.007 174.600 -0.182 0.000 1.227 336 S CA -0.257 57.811 58.200 -0.219 0.000 1.050 336 S CB -0.002 62.964 63.200 -0.389 0.000 0.939 336 S HN 0.732 nan 8.310 nan 0.000 0.490 337 I N 0.302 120.720 120.570 -0.252 0.000 3.158 337 I HA 0.398 4.573 4.170 0.008 0.000 0.344 337 I C -0.487 175.605 176.117 -0.041 0.000 1.459 337 I CA -0.878 60.374 61.300 -0.081 0.000 0.956 337 I CB -0.336 37.702 38.000 0.063 0.000 1.793 337 I HN 0.441 nan 8.210 nan 0.000 0.522 338 Y N 0.677 121.022 120.300 0.075 0.000 2.379 338 Y HA 0.003 4.558 4.550 0.008 0.000 0.354 338 Y C 1.816 177.754 175.900 0.064 0.000 1.269 338 Y CA -0.248 57.889 58.100 0.062 0.000 1.532 338 Y CB 0.070 38.551 38.460 0.035 0.000 1.371 338 Y HN 0.269 nan 8.280 nan 0.000 0.666 339 N N 0.660 119.522 118.700 0.270 0.000 2.069 339 N HA -0.250 4.495 4.740 0.008 0.000 0.196 339 N C 1.521 177.186 175.510 0.258 0.000 1.024 339 N CA 1.844 55.045 53.050 0.252 0.000 0.869 339 N CB -0.608 38.044 38.487 0.275 0.000 1.035 339 N HN 0.713 nan 8.380 nan 0.000 0.434 340 A N 0.244 123.125 122.820 0.101 0.000 2.218 340 A HA 0.169 4.494 4.320 0.008 0.000 0.209 340 A C 0.579 178.137 177.584 -0.043 0.000 1.168 340 A CA -0.160 51.822 52.037 -0.092 0.000 0.804 340 A CB 0.157 18.959 19.000 -0.330 0.000 0.834 340 A HN 0.027 nan 8.150 nan 0.000 0.482 341 V N 3.445 123.358 119.914 -0.002 0.000 2.485 341 V HA 0.134 4.259 4.120 0.008 0.000 0.287 341 V C -1.975 174.108 176.094 -0.018 0.000 1.022 341 V CA -1.099 61.151 62.300 -0.084 0.000 1.067 341 V CB 0.427 32.155 31.823 -0.159 0.000 0.967 341 V HN 0.346 nan 8.190 nan 0.000 0.479 342 P HA 0.329 nan 4.420 nan 0.000 0.276 342 P C 1.123 178.456 177.300 0.055 0.000 1.244 342 P CA -0.437 62.696 63.100 0.054 0.000 0.801 342 P CB 1.288 33.023 31.700 0.058 0.000 1.006 343 I N 0.240 120.856 120.570 0.077 0.000 2.264 343 I HA -0.247 3.928 4.170 0.008 0.000 0.248 343 I C 1.493 177.656 176.117 0.076 0.000 1.111 343 I CA 1.667 63.011 61.300 0.074 0.000 1.382 343 I CB -0.586 37.455 38.000 0.068 0.000 1.060 343 I HN 0.290 nan 8.210 nan 0.000 0.418 344 D N 1.058 121.507 120.400 0.083 0.000 2.178 344 D HA -0.131 4.514 4.640 0.008 0.000 0.201 344 D C 2.228 178.588 176.300 0.101 0.000 0.980 344 D CA 1.381 55.438 54.000 0.095 0.000 0.842 344 D CB -0.049 40.821 40.800 0.116 0.000 0.948 344 D HN 0.353 nan 8.370 nan 0.000 0.472 345 A N -0.093 122.800 122.820 0.122 0.000 1.930 345 A HA -0.160 4.165 4.320 0.008 0.000 0.217 345 A C 2.449 180.175 177.584 0.236 0.000 1.175 345 A CA 1.115 53.230 52.037 0.129 0.000 0.627 345 A CB -0.772 18.241 19.000 0.022 0.000 0.815 345 A HN 0.357 nan 8.150 nan 0.000 0.443 346 C N -0.642 118.792 119.300 0.222 0.000 2.440 346 C HA 0.001 4.466 4.460 0.008 0.000 0.278 346 C C 2.522 177.569 174.990 0.096 0.000 1.295 346 C CA 0.695 59.859 59.018 0.244 0.000 1.738 346 C CB -1.299 26.537 27.740 0.160 0.000 1.987 346 C HN 0.618 nan 8.230 nan 0.000 0.492 347 I N 1.662 122.268 120.570 0.061 0.000 2.226 347 I HA -0.220 3.954 4.170 0.008 0.000 0.245 347 I C 2.789 178.905 176.117 -0.001 0.000 1.100 347 I CA 1.639 62.953 61.300 0.023 0.000 1.374 347 I CB -0.582 37.437 38.000 0.031 0.000 1.057 347 I HN 0.278 nan 8.210 nan 0.000 0.413 348 A N 0.719 123.512 122.820 -0.045 0.000 1.933 348 A HA -0.224 4.101 4.320 0.008 0.000 0.218 348 A C 2.251 179.859 177.584 0.041 0.000 1.175 348 A CA 1.549 53.520 52.037 -0.109 0.000 0.628 348 A CB -0.756 17.820 19.000 -0.705 0.000 0.814 348 A HN 0.389 nan 8.150 nan 0.000 0.444 349 L N 0.112 121.364 121.223 0.048 0.000 2.017 349 L HA -0.142 4.203 4.340 0.008 0.000 0.208 349 L C 2.459 179.200 176.870 -0.215 0.000 1.073 349 L CA 2.541 57.245 54.840 -0.227 0.000 0.745 349 L CB -0.732 41.165 42.059 -0.271 0.000 0.894 349 L HN 0.511 nan 8.230 nan 0.000 0.432 350 R N -0.606 119.813 120.500 -0.134 0.000 2.094 350 R HA -0.208 4.137 4.340 0.008 0.000 0.239 350 R C 2.061 178.317 176.300 -0.073 0.000 1.137 350 R CA 1.952 57.975 56.100 -0.128 0.000 0.943 350 R CB -0.306 29.947 30.300 -0.079 0.000 0.850 350 R HN 0.419 nan 8.270 nan 0.000 0.433 351 E N 0.695 120.878 120.200 -0.029 0.000 2.110 351 E HA -0.197 4.158 4.350 0.008 0.000 0.193 351 E C 1.997 178.619 176.600 0.036 0.000 0.988 351 E CA 0.950 57.357 56.400 0.012 0.000 0.804 351 E CB -0.349 29.370 29.700 0.031 0.000 0.745 351 E HN 0.350 nan 8.360 nan 0.000 0.458 352 L N 0.304 121.536 121.223 0.015 0.000 2.027 352 L HA -0.114 4.231 4.340 0.008 0.000 0.206 352 L C 2.348 179.305 176.870 0.145 0.000 1.074 352 L CA 1.488 56.352 54.840 0.039 0.000 0.745 352 L CB -0.328 41.635 42.059 -0.160 0.000 0.898 352 L HN 0.046 nan 8.230 nan 0.000 0.433 353 M N -0.890 118.756 119.600 0.077 0.000 2.080 353 M HA -0.263 4.222 4.480 0.008 0.000 0.260 353 M C 2.250 178.702 176.300 0.253 0.000 1.068 353 M CA 2.102 57.480 55.300 0.130 0.000 1.109 353 M CB -0.450 31.921 32.600 -0.381 0.000 1.342 353 M HN 0.289 nan 8.290 nan 0.000 0.405 354 I N -0.328 120.306 120.570 0.107 0.000 2.252 354 I HA -0.306 3.869 4.170 0.008 0.000 0.245 354 I C 2.712 178.872 176.117 0.073 0.000 1.102 354 I CA 1.390 62.738 61.300 0.081 0.000 1.385 354 I CB -0.403 37.614 38.000 0.028 0.000 1.064 354 I HN 0.422 nan 8.210 nan 0.000 0.414 355 Q N 0.636 120.498 119.800 0.102 0.000 2.124 355 Q HA -0.265 4.080 4.340 0.008 0.000 0.202 355 Q C 2.288 178.352 176.000 0.107 0.000 0.977 355 Q CA 1.785 57.639 55.803 0.085 0.000 0.850 355 Q CB -0.239 28.560 28.738 0.101 0.000 0.901 355 Q HN 0.460 nan 8.270 nan 0.000 0.429 356 F N 1.538 121.543 119.950 0.092 0.000 2.171 356 F HA -0.130 4.401 4.527 0.007 0.000 0.300 356 F C 2.312 178.095 175.800 -0.030 0.000 1.090 356 F CA 1.872 59.956 58.000 0.139 0.000 1.293 356 F CB -0.067 39.166 39.000 0.390 0.000 1.013 356 F HN 0.030 nan 8.300 nan 0.000 0.486 357 K N 0.089 120.449 120.400 -0.067 0.000 2.057 357 K HA -0.185 4.140 4.320 0.008 0.000 0.207 357 K C 1.951 178.235 176.600 -0.527 0.000 1.049 357 K CA 1.672 57.489 56.287 -0.784 0.000 0.931 357 K CB -0.182 31.843 32.500 -0.793 0.000 0.714 357 K HN 0.145 nan 8.250 nan 0.000 0.440 358 E N 0.715 120.755 120.200 -0.268 0.000 2.150 358 E HA -0.120 4.235 4.350 0.008 0.000 0.193 358 E C 1.320 177.809 176.600 -0.185 0.000 0.985 358 E CA 0.849 57.135 56.400 -0.190 0.000 0.814 358 E CB -0.130 29.508 29.700 -0.102 0.000 0.752 358 E HN 0.382 nan 8.360 nan 0.000 0.466 359 N N 0.325 118.897 118.700 -0.214 0.000 2.336 359 N HA 0.077 4.822 4.740 0.008 0.000 0.189 359 N C 0.366 175.716 175.510 -0.268 0.000 1.113 359 N CA 0.219 53.148 53.050 -0.201 0.000 0.858 359 N CB 0.271 38.656 38.487 -0.170 0.000 0.970 359 N HN 0.033 nan 8.380 nan 0.000 0.471 360 A N 0.000 122.617 122.820 -0.339 0.000 2.254 360 A HA 0.000 4.325 4.320 0.008 0.000 0.244 360 A CA 0.000 51.876 52.037 -0.269 0.000 0.836 360 A CB 0.000 18.906 19.000 -0.156 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486