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 2wdr_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 R N 1.873 122.370 120.500 -0.006 0.000 2.486 2 R HA 0.896 5.236 4.340 -0.000 0.000 0.286 2 R C -1.667 174.611 176.300 -0.036 0.000 0.999 2 R CA -0.627 55.470 56.100 -0.004 0.000 0.993 2 R CB 1.284 31.584 30.300 -0.001 0.000 1.084 2 R HN 0.884 nan 8.270 nan 0.000 0.487 3 L N 2.537 123.736 121.223 -0.040 0.000 2.346 3 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 3 L C -0.539 176.196 176.870 -0.225 0.000 1.007 3 L CA -0.629 54.109 54.840 -0.171 0.000 0.818 3 L CB 2.191 44.152 42.059 -0.163 0.000 1.284 3 L HN 0.611 nan 8.230 nan 0.000 0.424 4 E N 2.229 122.198 120.200 -0.387 0.000 2.210 4 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 4 E C -1.602 174.725 176.600 -0.455 0.000 0.883 4 E CA -0.513 55.729 56.400 -0.263 0.000 0.761 4 E CB 2.324 31.958 29.700 -0.110 0.000 1.156 4 E HN 0.216 nan 8.360 nan 0.000 0.412 5 F N 0.578 120.579 119.950 0.085 0.000 2.561 5 F HA 0.410 4.937 4.527 -0.000 0.000 0.321 5 F C 0.319 176.195 175.800 0.125 0.000 1.065 5 F CA -0.855 57.195 58.000 0.082 0.000 0.934 5 F CB 2.239 41.272 39.000 0.056 0.000 1.215 5 F HN 0.203 nan 8.300 nan 0.000 0.471 6 S N 3.146 119.019 115.700 0.288 0.000 2.733 6 S HA 0.707 5.177 4.470 -0.000 0.000 0.307 6 S C -1.039 173.687 174.600 0.210 0.000 1.127 6 S CA -0.375 57.959 58.200 0.223 0.000 1.097 6 S CB -0.089 63.191 63.200 0.134 0.000 1.003 6 S HN 0.492 nan 8.310 nan 0.000 0.477 7 I N 4.421 125.132 120.570 0.236 0.000 2.474 7 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 7 I C -0.444 175.796 176.117 0.205 0.000 1.005 7 I CA -1.108 60.294 61.300 0.170 0.000 1.113 7 I CB 1.430 39.444 38.000 0.022 0.000 1.289 7 I HN 0.614 nan 8.210 nan 0.000 0.436 8 Y N 6.527 126.870 120.300 0.070 0.000 2.721 8 Y HA 0.077 4.627 4.550 -0.000 0.000 0.329 8 Y C 0.029 175.992 175.900 0.104 0.000 1.211 8 Y CA 0.373 58.518 58.100 0.075 0.000 1.512 8 Y CB 0.204 38.692 38.460 0.046 0.000 1.249 8 Y HN 0.424 nan 8.280 nan 0.000 0.549 9 R N 5.549 126.049 120.500 0.000 0.000 2.670 9 R HA 0.412 4.752 4.340 -0.000 0.000 0.289 9 R C -2.044 174.327 176.300 0.119 0.000 0.965 9 R CA -1.229 54.938 56.100 0.112 0.000 0.899 9 R CB 1.740 32.095 30.300 0.091 0.000 1.173 9 R HN 0.789 nan 8.270 nan 0.000 0.456 10 Y N 1.507 121.846 120.300 0.066 0.000 2.314 10 Y HA 0.279 4.829 4.550 -0.000 0.000 0.317 10 Y C -1.762 174.176 175.900 0.064 0.000 1.234 10 Y CA -0.850 57.281 58.100 0.052 0.000 1.111 10 Y CB 1.521 40.050 38.460 0.114 0.000 1.283 10 Y HN 0.628 nan 8.280 nan 0.000 0.418 11 N N 8.235 126.535 118.700 -0.666 0.000 2.540 11 N HA 0.463 5.202 4.740 -0.000 0.000 0.275 11 N C -2.627 172.462 175.510 -0.701 0.000 1.053 11 N CA -2.588 50.116 53.050 -0.577 0.000 0.876 11 N CB 2.582 40.930 38.487 -0.232 0.000 1.284 11 N HN 0.314 nan 8.380 nan 0.000 0.518 12 P HA -0.124 nan 4.420 nan 0.000 0.217 12 P C 0.135 177.335 177.300 -0.167 0.000 1.148 12 P CA 1.268 64.158 63.100 -0.350 0.000 0.834 12 P CB 0.352 31.995 31.700 -0.096 0.000 0.783 13 D N -1.957 118.353 120.400 -0.149 0.000 2.355 13 D HA 0.012 4.652 4.640 -0.000 0.000 0.218 13 D C 1.576 177.831 176.300 -0.076 0.000 1.004 13 D CA 0.609 54.559 54.000 -0.082 0.000 0.880 13 D CB 0.348 41.110 40.800 -0.063 0.000 0.911 13 D HN 0.109 nan 8.370 nan 0.000 0.528 14 V N -0.141 119.707 119.914 -0.109 0.000 3.165 14 V HA 0.026 4.146 4.120 -0.000 0.000 0.231 14 V C -0.052 176.001 176.094 -0.068 0.000 1.365 14 V CA 0.137 62.391 62.300 -0.077 0.000 1.286 14 V CB 1.229 33.008 31.823 -0.074 0.000 1.081 14 V HN -0.064 nan 8.190 nan 0.000 0.477 15 D N 1.166 121.499 120.400 -0.112 0.000 2.249 15 D HA 0.167 4.807 4.640 -0.000 0.000 0.246 15 D C 0.263 176.593 176.300 0.050 0.000 1.114 15 D CA -0.085 53.893 54.000 -0.037 0.000 0.854 15 D CB 2.030 42.814 40.800 -0.027 0.000 1.132 15 D HN 0.088 nan 8.370 nan 0.000 0.461 16 D N 1.453 121.891 120.400 0.063 0.000 2.117 16 D HA -0.038 4.602 4.640 -0.000 0.000 0.198 16 D C 0.222 176.602 176.300 0.132 0.000 0.982 16 D CA 0.838 54.886 54.000 0.080 0.000 0.828 16 D CB 0.563 41.389 40.800 0.043 0.000 0.967 16 D HN 0.506 nan 8.370 nan 0.000 0.464 17 A N -0.725 122.172 122.820 0.128 0.000 2.564 17 A HA 0.644 4.964 4.320 -0.000 0.000 0.288 17 A C -2.620 175.041 177.584 0.127 0.000 1.164 17 A CA -1.069 51.035 52.037 0.111 0.000 0.712 17 A CB 0.972 19.989 19.000 0.027 0.000 1.303 17 A HN -0.131 nan 8.150 nan 0.000 0.418 18 P HA 0.527 nan 4.420 nan 0.000 0.274 18 P C -0.873 176.308 177.300 -0.199 0.000 1.260 18 P CA -0.172 62.844 63.100 -0.140 0.000 0.793 18 P CB 0.341 31.798 31.700 -0.405 0.000 1.048 19 R N -1.012 119.297 120.500 -0.318 0.000 2.687 19 R HA 0.575 4.915 4.340 -0.000 0.000 0.265 19 R C -1.313 174.876 176.300 -0.185 0.000 1.048 19 R CA -0.926 55.062 56.100 -0.187 0.000 0.884 19 R CB 0.515 30.769 30.300 -0.077 0.000 1.258 19 R HN 0.109 nan 8.270 nan 0.000 0.469 20 M N 2.315 121.864 119.600 -0.086 0.000 2.157 20 M HA 0.303 4.783 4.480 -0.000 0.000 0.354 20 M C -0.356 175.966 176.300 0.038 0.000 1.170 20 M CA -0.098 55.200 55.300 -0.004 0.000 1.060 20 M CB 1.161 33.777 32.600 0.027 0.000 1.615 20 M HN 0.706 nan 8.290 nan 0.000 0.460 21 Q N 1.685 121.548 119.800 0.105 0.000 2.345 21 Q HA 0.346 4.686 4.340 -0.000 0.000 0.268 21 Q C -1.330 174.768 176.000 0.164 0.000 1.054 21 Q CA -0.706 55.156 55.803 0.098 0.000 0.835 21 Q CB 1.922 30.724 28.738 0.106 0.000 1.339 21 Q HN 0.510 nan 8.270 nan 0.000 0.447 22 D N 2.163 122.582 120.400 0.033 0.000 2.255 22 D HA 0.305 4.945 4.640 -0.000 0.000 0.249 22 D C -1.273 175.013 176.300 -0.024 0.000 1.078 22 D CA 0.478 54.521 54.000 0.072 0.000 0.896 22 D CB 0.587 41.395 40.800 0.014 0.000 1.194 22 D HN 0.370 nan 8.370 nan 0.000 0.429 23 Y N -0.214 120.166 120.300 0.135 0.000 2.524 23 Y HA 0.378 4.928 4.550 -0.000 0.000 0.347 23 Y C 0.265 176.289 175.900 0.206 0.000 1.005 23 Y CA -0.705 57.492 58.100 0.161 0.000 1.025 23 Y CB 2.500 41.064 38.460 0.173 0.000 1.275 23 Y HN 0.076 nan 8.280 nan 0.000 0.460 24 T N 3.650 118.388 114.554 0.307 0.000 2.861 24 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 24 T C -1.919 172.930 174.700 0.249 0.000 1.003 24 T CA -0.515 61.721 62.100 0.228 0.000 0.977 24 T CB 1.170 70.103 68.868 0.108 0.000 0.996 24 T HN 0.366 nan 8.240 nan 0.000 0.448 25 L N 3.285 124.654 121.223 0.244 0.000 2.439 25 L HA 0.511 4.851 4.340 -0.000 0.000 0.270 25 L C -0.695 176.252 176.870 0.128 0.000 0.972 25 L CA -0.558 54.408 54.840 0.211 0.000 0.836 25 L CB 1.797 44.044 42.059 0.313 0.000 1.255 25 L HN 0.439 nan 8.230 nan 0.000 0.404 26 E N 3.955 124.209 120.200 0.089 0.000 2.265 26 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 26 E C -0.531 176.103 176.600 0.058 0.000 1.067 26 E CA 0.016 56.451 56.400 0.059 0.000 0.900 26 E CB 1.208 30.936 29.700 0.045 0.000 1.017 26 E HN 0.635 nan 8.360 nan 0.000 0.431 27 A N 3.626 126.474 122.820 0.047 0.000 2.331 27 A HA 0.202 4.522 4.320 -0.000 0.000 0.320 27 A C -0.169 177.432 177.584 0.028 0.000 1.138 27 A CA -0.831 51.232 52.037 0.044 0.000 0.790 27 A CB 0.872 19.901 19.000 0.048 0.000 1.206 27 A HN 0.419 nan 8.150 nan 0.000 0.470 28 D N 1.859 122.275 120.400 0.026 0.000 2.426 28 D HA -0.059 4.581 4.640 -0.000 0.000 0.261 28 D C 1.131 177.439 176.300 0.014 0.000 1.245 28 D CA 0.604 54.615 54.000 0.018 0.000 0.917 28 D CB 0.611 41.421 40.800 0.017 0.000 1.123 28 D HN 0.720 nan 8.370 nan 0.000 0.508 29 E N 2.561 122.768 120.200 0.011 0.000 2.038 29 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 29 E C 1.825 178.428 176.600 0.005 0.000 1.000 29 E CA 1.315 57.719 56.400 0.007 0.000 0.803 29 E CB -0.119 29.584 29.700 0.004 0.000 0.750 29 E HN 0.678 nan 8.360 nan 0.000 0.448 30 G N 1.514 110.318 108.800 0.006 0.000 2.421 30 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 30 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 30 G C 1.016 175.920 174.900 0.006 0.000 1.171 30 G CA 0.400 45.503 45.100 0.005 0.000 0.775 30 G HN 0.203 nan 8.290 nan 0.000 0.543 31 R N 0.961 121.465 120.500 0.008 0.000 2.539 31 R HA 0.215 4.555 4.340 -0.000 0.000 0.275 31 R C -1.378 174.928 176.300 0.010 0.000 1.077 31 R CA -0.357 55.748 56.100 0.008 0.000 1.097 31 R CB 0.638 30.944 30.300 0.010 0.000 1.018 31 R HN 0.105 nan 8.270 nan 0.000 0.483 32 D N 2.907 123.313 120.400 0.009 0.000 2.228 32 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 32 D C -0.276 176.032 176.300 0.012 0.000 0.995 32 D CA -0.509 53.497 54.000 0.010 0.000 0.903 32 D CB 1.263 42.067 40.800 0.006 0.000 1.205 32 D HN 0.573 nan 8.370 nan 0.000 0.459 33 M N -0.143 119.467 119.600 0.017 0.000 2.744 33 M HA 0.556 5.036 4.480 -0.000 0.000 0.283 33 M C -1.008 175.300 176.300 0.013 0.000 1.275 33 M CA -1.024 54.285 55.300 0.015 0.000 0.796 33 M CB 1.950 34.562 32.600 0.020 0.000 1.739 33 M HN 0.005 nan 8.290 nan 0.000 0.454 34 M N 1.635 121.237 119.600 0.003 0.000 2.409 34 M HA 0.290 4.770 4.480 -0.000 0.000 0.329 34 M C 0.704 176.993 176.300 -0.019 0.000 1.180 34 M CA -0.652 54.643 55.300 -0.008 0.000 1.053 34 M CB 1.204 33.794 32.600 -0.017 0.000 1.586 34 M HN 0.990 nan 8.290 nan 0.000 0.461 35 L N 2.626 123.833 121.223 -0.027 0.000 2.079 35 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 35 L C 1.816 178.592 176.870 -0.157 0.000 1.081 35 L CA 1.787 56.593 54.840 -0.057 0.000 0.752 35 L CB -0.736 41.292 42.059 -0.052 0.000 0.896 35 L HN 0.732 nan 8.230 nan 0.000 0.433 36 L N -0.489 120.649 121.223 -0.142 0.000 2.083 36 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 36 L C 2.102 178.886 176.870 -0.144 0.000 1.083 36 L CA 1.816 56.549 54.840 -0.179 0.000 0.752 36 L CB -1.062 40.942 42.059 -0.092 0.000 0.899 36 L HN 0.350 nan 8.230 nan 0.000 0.433 37 D N 0.034 120.384 120.400 -0.082 0.000 2.106 37 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 37 D C 2.140 178.391 176.300 -0.081 0.000 0.997 37 D CA 1.787 55.757 54.000 -0.051 0.000 0.834 37 D CB -0.187 40.601 40.800 -0.020 0.000 0.956 37 D HN 0.513 nan 8.370 nan 0.000 0.448 38 A N 0.999 123.749 122.820 -0.117 0.000 1.883 38 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 38 A C 2.510 179.898 177.584 -0.327 0.000 1.186 38 A CA 1.041 52.968 52.037 -0.183 0.000 0.624 38 A CB -0.924 17.955 19.000 -0.202 0.000 0.822 38 A HN 0.201 nan 8.150 nan 0.000 0.444 39 L N -0.430 120.527 121.223 -0.443 0.000 2.042 39 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 39 L C 2.522 179.233 176.870 -0.266 0.000 1.076 39 L CA 1.423 55.902 54.840 -0.601 0.000 0.749 39 L CB -0.507 40.905 42.059 -1.079 0.000 0.893 39 L HN 0.412 nan 8.230 nan 0.000 0.432 40 I N -0.822 119.694 120.570 -0.090 0.000 2.286 40 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 40 I C 2.545 178.699 176.117 0.061 0.000 1.115 40 I CA 1.327 62.704 61.300 0.128 0.000 1.392 40 I CB -0.304 37.757 38.000 0.101 0.000 1.065 40 I HN 0.421 nan 8.210 nan 0.000 0.418 41 Q N 0.506 120.301 119.800 -0.007 0.000 2.083 41 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 41 Q C 2.438 178.443 176.000 0.007 0.000 0.969 41 Q CA 1.111 56.917 55.803 0.004 0.000 0.838 41 Q CB -0.027 28.711 28.738 0.000 0.000 0.900 41 Q HN 0.502 nan 8.270 nan 0.000 0.436 42 L N 0.880 122.071 121.223 -0.054 0.000 2.129 42 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 42 L C 2.484 179.380 176.870 0.043 0.000 1.087 42 L CA 1.299 56.115 54.840 -0.040 0.000 0.757 42 L CB -0.387 41.508 42.059 -0.273 0.000 0.896 42 L HN 0.208 nan 8.230 nan 0.000 0.434 43 K N 0.241 120.681 120.400 0.066 0.000 2.217 43 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 43 K C 1.844 178.487 176.600 0.071 0.000 1.051 43 K CA 0.929 57.279 56.287 0.104 0.000 0.952 43 K CB 0.157 32.752 32.500 0.159 0.000 0.736 43 K HN 0.362 nan 8.250 nan 0.000 0.453 44 E N 0.444 120.680 120.200 0.060 0.000 2.077 44 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 44 E C 1.948 178.581 176.600 0.054 0.000 0.989 44 E CA 0.985 57.413 56.400 0.047 0.000 0.800 44 E CB 0.069 29.793 29.700 0.040 0.000 0.746 44 E HN 0.181 nan 8.360 nan 0.000 0.452 45 K N 0.902 121.345 120.400 0.072 0.000 2.031 45 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 45 K C 0.199 176.856 176.600 0.095 0.000 1.049 45 K CA 1.089 57.425 56.287 0.082 0.000 0.939 45 K CB 0.201 32.764 32.500 0.105 0.000 0.717 45 K HN -0.052 nan 8.250 nan 0.000 0.438 46 D N 0.199 120.681 120.400 0.136 0.000 2.446 46 D HA 0.198 4.838 4.640 -0.000 0.000 0.251 46 D C -2.250 174.115 176.300 0.107 0.000 1.137 46 D CA -2.478 51.606 54.000 0.141 0.000 0.890 46 D CB 1.805 42.760 40.800 0.258 0.000 1.071 46 D HN -0.079 nan 8.370 nan 0.000 0.528 47 P HA -0.057 nan 4.420 nan 0.000 0.234 47 P C 1.022 178.338 177.300 0.025 0.000 1.167 47 P CA 0.586 63.708 63.100 0.036 0.000 0.763 47 P CB 0.176 31.887 31.700 0.019 0.000 0.835 48 S N -1.504 114.224 115.700 0.048 0.000 2.527 48 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 48 S C 0.765 175.395 174.600 0.050 0.000 0.985 48 S CA -0.188 58.034 58.200 0.037 0.000 0.921 48 S CB -0.969 62.257 63.200 0.042 0.000 0.772 48 S HN -0.010 nan 8.310 nan 0.000 0.529 49 L N 3.417 124.689 121.223 0.082 0.000 2.456 49 L HA 0.403 4.743 4.340 -0.000 0.000 0.277 49 L C -0.470 176.442 176.870 0.071 0.000 1.124 49 L CA 0.261 55.169 54.840 0.113 0.000 0.880 49 L CB 0.283 42.418 42.059 0.126 0.000 1.192 49 L HN 0.108 nan 8.230 nan 0.000 0.463 50 S N 6.015 121.752 115.700 0.062 0.000 2.462 50 S HA 0.803 5.273 4.470 -0.000 0.000 0.294 50 S C -0.695 173.950 174.600 0.075 0.000 1.144 50 S CA -0.341 57.826 58.200 -0.055 0.000 1.088 50 S CB 0.643 63.824 63.200 -0.032 0.000 1.009 50 S HN 0.492 nan 8.310 nan 0.000 0.484 51 F N -0.203 119.733 119.950 -0.023 0.000 2.741 51 F HA 0.661 5.188 4.527 -0.000 0.000 0.313 51 F C -0.732 175.052 175.800 -0.026 0.000 1.153 51 F CA -1.525 56.456 58.000 -0.031 0.000 0.931 51 F CB 0.994 39.961 39.000 -0.056 0.000 1.335 51 F HN 0.248 nan 8.300 nan 0.000 0.460 52 R N 1.494 122.115 120.500 0.202 0.000 2.536 52 R HA 0.810 5.150 4.340 -0.000 0.000 0.279 52 R C -0.769 175.644 176.300 0.188 0.000 1.001 52 R CA -1.076 55.085 56.100 0.101 0.000 1.027 52 R CB 1.631 31.968 30.300 0.062 0.000 1.096 52 R HN 0.873 nan 8.270 nan 0.000 0.502 53 R N -0.011 120.552 120.500 0.105 0.000 2.824 53 R HA 0.203 4.543 4.340 -0.000 0.000 0.267 53 R C -1.482 174.851 176.300 0.054 0.000 1.035 53 R CA -0.517 55.645 56.100 0.105 0.000 0.887 53 R CB 0.992 31.402 30.300 0.184 0.000 1.262 53 R HN 0.696 nan 8.270 nan 0.000 0.487 54 S N 0.120 115.844 115.700 0.040 0.000 4.403 54 S HA 0.027 4.497 4.470 -0.000 0.000 0.183 54 S C 1.459 176.071 174.600 0.021 0.000 1.070 54 S CA 0.607 58.822 58.200 0.025 0.000 1.145 54 S CB -0.717 62.493 63.200 0.018 0.000 1.585 54 S HN 0.889 nan 8.310 nan 0.000 0.634 55 C N 5.029 124.339 119.300 0.017 0.000 2.448 55 C HA 0.382 4.842 4.460 -0.000 0.000 0.280 55 C C 1.798 176.795 174.990 0.011 0.000 1.398 55 C CA 1.113 60.138 59.018 0.012 0.000 1.774 55 C CB -1.252 26.493 27.740 0.008 0.000 1.888 55 C HN 0.887 nan 8.230 nan 0.000 0.519 56 R N 2.443 122.951 120.500 0.013 0.000 3.932 56 R HA -0.277 4.063 4.340 -0.000 0.000 0.318 56 R C 0.203 176.504 176.300 0.002 0.000 1.219 56 R CA 2.352 58.458 56.100 0.010 0.000 0.889 56 R CB -2.917 27.391 30.300 0.014 0.000 1.309 56 R HN 0.938 nan 8.270 nan 0.000 0.537 57 E N -1.396 118.804 120.200 -0.000 0.000 2.876 57 E HA 0.330 4.680 4.350 -0.000 0.000 0.208 57 E C 0.644 177.239 176.600 -0.008 0.000 0.981 57 E CA -0.235 56.163 56.400 -0.003 0.000 1.174 57 E CB 0.302 30.001 29.700 -0.001 0.000 1.047 57 E HN 0.503 nan 8.360 nan 0.000 0.477 58 G N 0.803 109.597 108.800 -0.011 0.000 2.272 58 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 58 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 58 G C 0.479 175.367 174.900 -0.020 0.000 1.067 58 G CA 0.527 45.617 45.100 -0.018 0.000 0.902 58 G HN 0.301 nan 8.290 nan 0.000 0.500 59 V N -1.079 118.826 119.914 -0.014 0.000 3.229 59 V HA -0.039 4.081 4.120 -0.000 0.000 0.239 59 V C 2.769 178.857 176.094 -0.009 0.000 1.390 59 V CA 1.591 63.882 62.300 -0.014 0.000 1.231 59 V CB -0.039 31.779 31.823 -0.008 0.000 1.025 59 V HN 1.098 nan 8.190 nan 0.000 0.461 60 C N 1.004 120.303 119.300 -0.002 0.000 2.464 60 C HA 0.425 4.885 4.460 -0.000 0.000 0.278 60 C C 2.116 177.109 174.990 0.004 0.000 1.375 60 C CA 0.492 59.513 59.018 0.005 0.000 1.761 60 C CB -0.577 27.169 27.740 0.010 0.000 1.944 60 C HN 1.148 nan 8.230 nan 0.000 0.509 61 G N 0.642 109.439 108.800 -0.005 0.000 2.143 61 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.249 61 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.249 61 G C 0.929 175.824 174.900 -0.009 0.000 0.981 61 G CA 0.778 45.870 45.100 -0.014 0.000 0.665 61 G HN 0.581 nan 8.290 nan 0.000 0.528 62 S N 0.842 116.546 115.700 0.007 0.000 2.348 62 S HA -0.037 4.433 4.470 -0.000 0.000 0.221 62 S C 1.368 175.975 174.600 0.011 0.000 1.033 62 S CA 1.601 59.813 58.200 0.019 0.000 1.010 62 S CB -0.143 63.077 63.200 0.032 0.000 0.891 62 S HN 0.861 nan 8.310 nan 0.000 0.442 63 D N 1.161 121.566 120.400 0.008 0.000 2.767 63 D HA 0.309 4.949 4.640 -0.000 0.000 0.241 63 D C 0.070 176.350 176.300 -0.032 0.000 1.187 63 D CA -0.315 53.690 54.000 0.008 0.000 0.999 63 D CB -0.329 40.483 40.800 0.020 0.000 1.042 63 D HN 0.172 nan 8.370 nan 0.000 0.510 64 G N 0.838 109.608 108.800 -0.050 0.000 2.355 64 G HA2 0.530 4.490 3.960 -0.000 0.000 0.276 64 G HA3 0.530 4.490 3.960 -0.000 0.000 0.276 64 G C -0.451 174.405 174.900 -0.073 0.000 1.198 64 G CA -0.505 44.550 45.100 -0.075 0.000 0.876 64 G HN 0.414 nan 8.290 nan 0.000 0.478 65 L N 1.501 122.683 121.223 -0.069 0.000 2.424 65 L HA 0.380 4.720 4.340 -0.000 0.000 0.258 65 L C -0.086 176.751 176.870 -0.054 0.000 0.995 65 L CA -1.037 53.762 54.840 -0.068 0.000 0.821 65 L CB 2.585 44.600 42.059 -0.072 0.000 1.383 65 L HN 0.487 nan 8.230 nan 0.000 0.410 66 N N 2.859 121.528 118.700 -0.053 0.000 2.439 66 N HA 0.346 5.086 4.740 -0.000 0.000 0.243 66 N C -1.346 174.156 175.510 -0.013 0.000 1.088 66 N CA -0.274 52.758 53.050 -0.029 0.000 0.940 66 N CB 0.524 38.991 38.487 -0.033 0.000 1.180 66 N HN 0.513 nan 8.380 nan 0.000 0.505 67 M N 2.833 122.430 119.600 -0.006 0.000 2.101 67 M HA 0.198 4.678 4.480 -0.000 0.000 0.340 67 M C 0.195 176.505 176.300 0.017 0.000 1.057 67 M CA -0.565 54.740 55.300 0.008 0.000 0.984 67 M CB 0.980 33.581 32.600 0.001 0.000 1.560 67 M HN 0.375 nan 8.290 nan 0.000 0.435 68 N N 2.540 121.256 118.700 0.027 0.000 2.721 68 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 68 N C 0.723 176.247 175.510 0.023 0.000 1.072 68 N CA 1.611 54.676 53.050 0.025 0.000 0.710 68 N CB -1.065 37.433 38.487 0.018 0.000 0.993 68 N HN 1.205 nan 8.380 nan 0.000 0.547 69 G N -1.424 107.391 108.800 0.026 0.000 2.195 69 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.246 69 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.246 69 G C -0.004 174.915 174.900 0.032 0.000 0.984 69 G CA 0.733 45.851 45.100 0.030 0.000 0.633 69 G HN 0.701 nan 8.290 nan 0.000 0.525 70 K N 0.467 120.880 120.400 0.022 0.000 2.371 70 K HA 0.531 4.850 4.320 -0.000 0.000 0.251 70 K C -0.470 176.133 176.600 0.005 0.000 0.934 70 K CA -0.934 55.364 56.287 0.019 0.000 0.798 70 K CB 0.752 33.259 32.500 0.013 0.000 1.204 70 K HN 0.049 nan 8.250 nan 0.000 0.427 71 N N 0.730 119.430 118.700 0.001 0.000 2.503 71 N HA 0.461 5.201 4.740 -0.000 0.000 0.267 71 N C -0.096 175.396 175.510 -0.029 0.000 1.214 71 N CA 0.199 53.237 53.050 -0.019 0.000 0.959 71 N CB 1.514 39.986 38.487 -0.024 0.000 1.142 71 N HN 0.850 nan 8.380 nan 0.000 0.455 72 G N -0.674 108.102 108.800 -0.040 0.000 2.340 72 G HA2 0.355 4.315 3.960 -0.000 0.000 0.299 72 G HA3 0.355 4.315 3.960 -0.000 0.000 0.299 72 G C -1.802 173.070 174.900 -0.047 0.000 1.291 72 G CA -0.795 44.280 45.100 -0.041 0.000 0.841 72 G HN 0.351 nan 8.290 nan 0.000 0.500 73 L N 0.908 122.105 121.223 -0.043 0.000 2.295 73 L HA 0.567 4.907 4.340 -0.000 0.000 0.285 73 L C 1.670 178.513 176.870 -0.045 0.000 1.035 73 L CA -0.458 54.356 54.840 -0.044 0.000 0.806 73 L CB 1.773 43.809 42.059 -0.038 0.000 1.214 73 L HN 0.824 nan 8.230 nan 0.000 0.426 74 A N 1.969 124.754 122.820 -0.057 0.000 1.933 74 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 74 A C 2.181 179.730 177.584 -0.058 0.000 1.175 74 A CA 1.722 53.715 52.037 -0.075 0.000 0.628 74 A CB -0.834 18.088 19.000 -0.131 0.000 0.814 74 A HN 1.015 nan 8.150 nan 0.000 0.444 75 C N -0.820 118.454 119.300 -0.043 0.000 2.422 75 C HA 0.185 4.645 4.460 -0.000 0.000 0.286 75 C C 1.798 176.775 174.990 -0.022 0.000 1.412 75 C CA 0.653 59.654 59.018 -0.028 0.000 1.786 75 C CB -1.650 26.081 27.740 -0.015 0.000 1.835 75 C HN 0.743 nan 8.230 nan 0.000 0.533 76 I N -2.690 117.866 120.570 -0.024 0.000 4.310 76 I HA 0.285 4.455 4.170 -0.000 0.000 0.328 76 I C -0.321 175.786 176.117 -0.018 0.000 1.406 76 I CA -0.086 61.203 61.300 -0.019 0.000 1.174 76 I CB -0.205 37.784 38.000 -0.019 0.000 1.279 76 I HN -0.053 nan 8.210 nan 0.000 0.471 77 T N 5.392 119.934 114.554 -0.020 0.000 2.747 77 T HA 0.397 4.747 4.350 -0.000 0.000 0.301 77 T C -2.506 172.190 174.700 -0.007 0.000 0.952 77 T CA -1.012 61.080 62.100 -0.014 0.000 0.983 77 T CB 0.771 69.630 68.868 -0.016 0.000 0.930 77 T HN 0.101 nan 8.240 nan 0.000 0.494 78 P HA 0.195 nan 4.420 nan 0.000 0.271 78 P C 1.080 178.388 177.300 0.013 0.000 1.216 78 P CA -0.589 62.513 63.100 0.004 0.000 0.776 78 P CB 0.541 32.242 31.700 0.001 0.000 0.881 79 I N 1.928 122.513 120.570 0.024 0.000 2.248 79 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 79 I C 2.104 178.228 176.117 0.012 0.000 1.107 79 I CA 2.300 63.622 61.300 0.037 0.000 1.373 79 I CB -1.712 36.320 38.000 0.053 0.000 1.055 79 I HN 0.400 nan 8.210 nan 0.000 0.418 80 S N 0.975 116.678 115.700 0.005 0.000 2.469 80 S HA -0.046 4.424 4.470 -0.000 0.000 0.238 80 S C 1.994 176.591 174.600 -0.005 0.000 0.998 80 S CA 0.878 59.076 58.200 -0.003 0.000 0.957 80 S CB -0.369 62.830 63.200 -0.002 0.000 0.764 80 S HN 0.412 nan 8.310 nan 0.000 0.514 81 A N 0.686 123.505 122.820 -0.001 0.000 2.178 81 A HA 0.504 4.824 4.320 -0.000 0.000 0.211 81 A C 1.946 179.529 177.584 -0.003 0.000 1.157 81 A CA 0.282 52.317 52.037 -0.003 0.000 0.780 81 A CB -0.289 18.710 19.000 -0.002 0.000 0.828 81 A HN 0.551 nan 8.150 nan 0.000 0.476 82 L N -1.101 120.121 121.223 -0.001 0.000 2.609 82 L HA 0.199 4.539 4.340 -0.000 0.000 0.230 82 L C 0.407 177.264 176.870 -0.021 0.000 1.087 82 L CA -0.235 54.604 54.840 -0.002 0.000 0.874 82 L CB -0.012 42.057 42.059 0.018 0.000 1.114 82 L HN 0.170 nan 8.230 nan 0.000 0.488 83 N N 1.792 120.474 118.700 -0.031 0.000 2.422 83 N HA 0.230 4.970 4.740 -0.000 0.000 0.264 83 N C -1.017 174.468 175.510 -0.042 0.000 1.063 83 N CA 0.166 53.182 53.050 -0.055 0.000 0.959 83 N CB 0.673 39.124 38.487 -0.060 0.000 1.087 83 N HN 0.131 nan 8.380 nan 0.000 0.483 84 Q N 2.870 122.641 119.800 -0.047 0.000 2.347 84 Q HA 0.464 4.804 4.340 -0.000 0.000 0.271 84 Q C -2.334 173.642 176.000 -0.040 0.000 1.064 84 Q CA -1.871 53.912 55.803 -0.035 0.000 0.800 84 Q CB 2.138 30.861 28.738 -0.025 0.000 1.304 84 Q HN 0.498 nan 8.270 nan 0.000 0.438 85 P HA -0.068 nan 4.420 nan 0.000 0.264 85 P C 0.626 177.908 177.300 -0.030 0.000 1.183 85 P CA 1.097 64.178 63.100 -0.032 0.000 0.763 85 P CB 0.522 32.208 31.700 -0.023 0.000 0.807 86 G N 2.062 110.842 108.800 -0.033 0.000 2.184 86 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 86 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 86 G C 0.020 174.903 174.900 -0.028 0.000 0.975 86 G CA 0.394 45.478 45.100 -0.027 0.000 0.642 86 G HN 0.613 nan 8.290 nan 0.000 0.536 87 K N 0.306 120.685 120.400 -0.036 0.000 2.316 87 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 87 K C -0.005 176.563 176.600 -0.053 0.000 0.934 87 K CA -0.883 55.385 56.287 -0.033 0.000 0.802 87 K CB 1.605 34.091 32.500 -0.022 0.000 1.171 87 K HN 0.203 nan 8.250 nan 0.000 0.426 88 K N 1.838 122.212 120.400 -0.043 0.000 2.295 88 K HA 0.238 4.558 4.320 -0.000 0.000 0.270 88 K C -0.127 176.439 176.600 -0.057 0.000 1.011 88 K CA -0.206 56.043 56.287 -0.063 0.000 0.953 88 K CB 0.492 32.985 32.500 -0.010 0.000 0.956 88 K HN 0.389 nan 8.250 nan 0.000 0.477 89 I N 2.976 123.476 120.570 -0.116 0.000 2.421 89 I HA -0.008 4.162 4.170 -0.000 0.000 0.291 89 I C -0.370 175.808 176.117 0.102 0.000 1.089 89 I CA -0.510 60.773 61.300 -0.027 0.000 1.354 89 I CB 0.372 38.323 38.000 -0.081 0.000 1.413 89 I HN 0.223 nan 8.210 nan 0.000 0.513 90 V N 8.158 128.121 119.914 0.082 0.000 2.432 90 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 90 V C 0.158 176.309 176.094 0.094 0.000 1.043 90 V CA -0.342 62.016 62.300 0.097 0.000 0.925 90 V CB 1.080 32.945 31.823 0.069 0.000 0.985 90 V HN 0.465 nan 8.190 nan 0.000 0.466 91 I N 6.022 126.655 120.570 0.104 0.000 2.410 91 I HA 0.603 4.772 4.170 -0.000 0.000 0.286 91 I C -0.000 176.158 176.117 0.069 0.000 1.009 91 I CA -0.405 60.930 61.300 0.057 0.000 1.111 91 I CB 1.534 39.540 38.000 0.010 0.000 1.262 91 I HN 0.604 nan 8.210 nan 0.000 0.443 92 R N 5.592 126.105 120.500 0.021 0.000 2.837 92 R HA 0.596 4.936 4.340 -0.000 0.000 0.271 92 R C -2.812 173.395 176.300 -0.155 0.000 0.993 92 R CA -1.980 54.099 56.100 -0.035 0.000 0.931 92 R CB 1.464 31.759 30.300 -0.009 0.000 1.206 92 R HN 0.194 nan 8.270 nan 0.000 0.474 93 P HA 0.032 nan 4.420 nan 0.000 0.270 93 P C -0.443 176.732 177.300 -0.209 0.000 1.223 93 P CA -0.251 62.675 63.100 -0.289 0.000 0.785 93 P CB 0.438 31.864 31.700 -0.456 0.000 0.923 94 L N 2.971 124.107 121.223 -0.146 0.000 2.525 94 L HA 0.087 4.427 4.340 -0.000 0.000 0.278 94 L C -1.841 174.971 176.870 -0.098 0.000 1.218 94 L CA -1.373 53.408 54.840 -0.099 0.000 0.878 94 L CB -0.707 41.295 42.059 -0.096 0.000 1.127 94 L HN 0.261 nan 8.230 nan 0.000 0.492 95 P HA 0.109 nan 4.420 nan 0.000 0.271 95 P C 0.791 178.032 177.300 -0.098 0.000 1.218 95 P CA 0.505 63.527 63.100 -0.130 0.000 0.780 95 P CB 1.035 32.684 31.700 -0.086 0.000 0.901 96 G N 1.200 109.825 108.800 -0.292 0.000 2.284 96 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.247 96 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.247 96 G C -0.090 174.773 174.900 -0.061 0.000 1.012 96 G CA -0.202 44.765 45.100 -0.223 0.000 0.618 96 G HN 0.460 nan 8.290 nan 0.000 0.521 97 L N 1.743 122.946 121.223 -0.033 0.000 2.357 97 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 97 L C -1.728 175.109 176.870 -0.055 0.000 1.080 97 L CA -2.180 52.649 54.840 -0.019 0.000 0.803 97 L CB 0.831 42.886 42.059 -0.006 0.000 1.174 97 L HN -0.104 nan 8.230 nan 0.000 0.443 98 P HA -0.006 nan 4.420 nan 0.000 0.265 98 P C -0.857 176.421 177.300 -0.038 0.000 1.187 98 P CA -0.135 62.945 63.100 -0.033 0.000 0.766 98 P CB 0.448 32.147 31.700 -0.003 0.000 0.820 99 V N 5.180 125.064 119.914 -0.050 0.000 2.348 99 V HA 0.120 4.240 4.120 -0.000 0.000 0.270 99 V C 1.737 177.886 176.094 0.092 0.000 1.037 99 V CA -0.029 62.261 62.300 -0.016 0.000 0.872 99 V CB 0.521 32.313 31.823 -0.052 0.000 1.002 99 V HN 0.550 nan 8.190 nan 0.000 0.464 100 I N 3.083 123.716 120.570 0.106 0.000 2.202 100 I HA 0.003 4.173 4.170 -0.000 0.000 0.242 100 I C 1.169 177.421 176.117 0.226 0.000 1.091 100 I CA 1.102 62.488 61.300 0.144 0.000 1.368 100 I CB 0.064 38.118 38.000 0.090 0.000 1.058 100 I HN 0.663 nan 8.210 nan 0.000 0.410 101 R N 0.549 121.182 120.500 0.222 0.000 2.808 101 R HA 0.133 4.473 4.340 -0.000 0.000 0.254 101 R C -0.542 175.883 176.300 0.209 0.000 1.145 101 R CA -0.281 55.947 56.100 0.214 0.000 1.066 101 R CB 0.452 30.807 30.300 0.092 0.000 1.268 101 R HN 0.067 nan 8.270 nan 0.000 0.447 102 D N 2.227 122.796 120.400 0.281 0.000 4.049 102 D HA -0.323 4.317 4.640 -0.000 0.000 0.154 102 D C 0.719 177.160 176.300 0.235 0.000 0.764 102 D CA 2.490 56.659 54.000 0.282 0.000 1.058 102 D CB -0.562 40.350 40.800 0.187 0.000 0.472 102 D HN 0.555 nan 8.370 nan 0.000 0.449 103 L N 0.537 121.852 121.223 0.154 0.000 2.628 103 L HA 0.196 4.536 4.340 -0.000 0.000 0.229 103 L C 0.141 177.034 176.870 0.039 0.000 1.137 103 L CA -0.128 54.754 54.840 0.069 0.000 0.909 103 L CB 0.544 42.653 42.059 0.082 0.000 1.137 103 L HN -0.032 nan 8.230 nan 0.000 0.470 104 V N 1.620 121.570 119.914 0.060 0.000 2.364 104 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 104 V C 0.346 176.451 176.094 0.018 0.000 1.036 104 V CA -0.638 61.686 62.300 0.040 0.000 0.880 104 V CB 1.444 33.297 31.823 0.049 0.000 0.991 104 V HN 0.049 nan 8.190 nan 0.000 0.460 105 V N 1.488 121.394 119.914 -0.014 0.000 2.834 105 V HA 0.622 4.742 4.120 -0.000 0.000 0.313 105 V C -0.087 176.001 176.094 -0.011 0.000 1.060 105 V CA -0.838 61.444 62.300 -0.030 0.000 0.989 105 V CB 1.939 33.718 31.823 -0.073 0.000 1.041 105 V HN 0.724 nan 8.190 nan 0.000 0.459 106 D N 3.316 123.714 120.400 -0.004 0.000 2.393 106 D HA 0.251 4.891 4.640 -0.000 0.000 0.232 106 D C 0.831 177.120 176.300 -0.018 0.000 1.192 106 D CA -0.276 53.733 54.000 0.016 0.000 0.882 106 D CB 0.944 41.762 40.800 0.031 0.000 1.038 106 D HN 0.544 nan 8.370 nan 0.000 0.499 107 M N 2.573 122.136 119.600 -0.061 0.000 2.659 107 M HA 0.077 4.556 4.480 -0.000 0.000 0.243 107 M C 1.895 178.034 176.300 -0.267 0.000 1.111 107 M CA 0.115 55.254 55.300 -0.269 0.000 1.070 107 M CB -0.677 31.590 32.600 -0.554 0.000 1.525 107 M HN 0.497 nan 8.290 nan 0.000 0.517 108 G N 1.113 109.911 108.800 -0.004 0.000 2.766 108 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.222 108 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.222 108 G C 1.352 176.318 174.900 0.109 0.000 1.225 108 G CA 1.246 46.411 45.100 0.108 0.000 0.784 108 G HN 0.447 nan 8.290 nan 0.000 0.631 109 Q N -0.894 118.967 119.800 0.101 0.000 2.234 109 Q HA -0.053 4.287 4.340 -0.000 0.000 0.206 109 Q C 2.185 178.325 176.000 0.234 0.000 0.980 109 Q CA 1.209 57.096 55.803 0.140 0.000 0.869 109 Q CB -0.239 28.554 28.738 0.093 0.000 0.912 109 Q HN 0.564 nan 8.270 nan 0.000 0.436 110 F N -0.597 119.378 119.950 0.042 0.000 2.084 110 F HA -0.252 4.275 4.527 -0.000 0.000 0.296 110 F C 1.402 177.216 175.800 0.023 0.000 1.111 110 F CA 1.378 59.373 58.000 -0.009 0.000 1.224 110 F CB -0.245 38.600 39.000 -0.259 0.000 0.991 110 F HN 0.071 nan 8.300 nan 0.000 0.471 111 Y N 0.498 120.900 120.300 0.170 0.000 2.181 111 Y HA -0.069 4.480 4.550 -0.000 0.000 0.288 111 Y C 2.660 178.617 175.900 0.096 0.000 1.146 111 Y CA 0.628 58.787 58.100 0.099 0.000 1.164 111 Y CB -1.778 36.782 38.460 0.166 0.000 0.982 111 Y HN 0.158 nan 8.280 nan 0.000 0.515 112 A N 0.176 123.133 122.820 0.229 0.000 1.892 112 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 112 A C 2.170 179.808 177.584 0.089 0.000 1.188 112 A CA 1.862 53.986 52.037 0.145 0.000 0.631 112 A CB -0.596 18.474 19.000 0.117 0.000 0.822 112 A HN 0.352 nan 8.150 nan 0.000 0.447 113 Q N -1.750 118.093 119.800 0.071 0.000 2.167 113 Q HA -0.159 4.180 4.340 -0.000 0.000 0.202 113 Q C 1.879 177.876 176.000 -0.004 0.000 0.970 113 Q CA 1.564 57.381 55.803 0.023 0.000 0.855 113 Q CB -0.720 28.038 28.738 0.034 0.000 0.911 113 Q HN 0.837 nan 8.270 nan 0.000 0.438 114 Y N 2.407 122.607 120.300 -0.167 0.000 2.128 114 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 114 Y C 1.883 177.734 175.900 -0.083 0.000 1.154 114 Y CA 1.789 59.796 58.100 -0.156 0.000 1.149 114 Y CB -0.026 38.343 38.460 -0.153 0.000 0.976 114 Y HN 0.199 nan 8.280 nan 0.000 0.505 115 E N -0.142 120.016 120.200 -0.070 0.000 2.072 115 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 115 E C 2.136 178.647 176.600 -0.148 0.000 0.985 115 E CA 1.204 57.518 56.400 -0.144 0.000 0.801 115 E CB -0.249 29.451 29.700 0.001 0.000 0.750 115 E HN 0.389 nan 8.360 nan 0.000 0.452 116 K N 0.845 121.198 120.400 -0.080 0.000 2.127 116 K HA -0.191 4.128 4.320 -0.000 0.000 0.208 116 K C 1.903 178.431 176.600 -0.120 0.000 1.047 116 K CA 1.582 57.827 56.287 -0.071 0.000 0.927 116 K CB -0.253 32.227 32.500 -0.032 0.000 0.716 116 K HN 0.207 nan 8.250 nan 0.000 0.450 117 I N -1.377 119.090 120.570 -0.172 0.000 3.810 117 I HA 0.101 4.270 4.170 -0.000 0.000 0.322 117 I C -0.789 175.128 176.117 -0.333 0.000 1.288 117 I CA -0.074 61.113 61.300 -0.188 0.000 1.143 117 I CB -0.374 37.549 38.000 -0.127 0.000 1.012 117 I HN -0.057 nan 8.210 nan 0.000 0.423 118 K N 1.103 121.225 120.400 -0.463 0.000 3.974 118 K HA -0.113 4.207 4.320 -0.000 0.000 0.280 118 K C -2.081 173.731 176.600 -1.314 0.000 0.949 118 K CA 0.504 56.262 56.287 -0.882 0.000 0.817 118 K CB -0.985 31.154 32.500 -0.602 0.000 1.535 118 K HN 0.388 nan 8.250 nan 0.000 0.444 119 P HA 0.005 nan 4.420 nan 0.000 0.220 119 P C -1.275 175.429 177.300 -0.993 0.000 1.778 119 P CA 0.170 62.738 63.100 -0.887 0.000 0.912 119 P CB -0.436 30.783 31.700 -0.802 0.000 1.861 120 Y N -2.141 117.471 120.300 -1.146 0.000 2.513 120 Y HA 0.462 5.012 4.550 -0.000 0.000 0.340 120 Y C -0.311 175.084 175.900 -0.841 0.000 1.055 120 Y CA -2.529 55.097 58.100 -0.790 0.000 1.020 120 Y CB 0.356 38.617 38.460 -0.332 0.000 1.301 120 Y HN -0.241 nan 8.280 nan 0.000 0.453 121 L N 3.699 124.829 121.223 -0.155 0.000 2.628 121 L HA 0.172 4.512 4.340 -0.000 0.000 0.274 121 L C -0.916 175.948 176.870 -0.010 0.000 1.209 121 L CA 0.610 55.458 54.840 0.013 0.000 0.930 121 L CB -0.100 42.040 42.059 0.135 0.000 1.183 121 L HN 0.694 nan 8.230 nan 0.000 0.492 122 L N 6.533 127.734 121.223 -0.037 0.000 2.313 122 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 122 L C -0.190 176.675 176.870 -0.009 0.000 1.028 122 L CA -0.276 54.558 54.840 -0.010 0.000 0.871 122 L CB 0.633 42.676 42.059 -0.027 0.000 1.242 122 L HN 0.658 nan 8.230 nan 0.000 0.434 123 N N 2.319 121.021 118.700 0.003 0.000 2.407 123 N HA 0.068 4.808 4.740 -0.000 0.000 0.277 123 N C 0.517 176.043 175.510 0.027 0.000 0.995 123 N CA -0.431 52.623 53.050 0.008 0.000 0.903 123 N CB 1.522 40.015 38.487 0.010 0.000 1.218 123 N HN 0.571 nan 8.380 nan 0.000 0.487 124 N N 3.205 121.918 118.700 0.021 0.000 2.609 124 N HA 0.013 4.753 4.740 -0.000 0.000 0.190 124 N C 1.173 176.699 175.510 0.026 0.000 1.157 124 N CA 0.992 54.054 53.050 0.019 0.000 0.918 124 N CB -0.122 38.373 38.487 0.013 0.000 0.978 124 N HN 0.774 nan 8.380 nan 0.000 0.448 125 G N -1.333 107.494 108.800 0.045 0.000 2.205 125 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.261 125 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.261 125 G C -0.195 174.724 174.900 0.033 0.000 0.980 125 G CA 0.398 45.523 45.100 0.041 0.000 0.632 125 G HN 0.551 nan 8.290 nan 0.000 0.533 126 Q N 0.197 120.016 119.800 0.032 0.000 2.354 126 Q HA 0.457 4.797 4.340 -0.000 0.000 0.244 126 Q C 0.591 176.609 176.000 0.030 0.000 0.969 126 Q CA -0.284 55.533 55.803 0.024 0.000 0.885 126 Q CB 0.336 29.085 28.738 0.019 0.000 1.241 126 Q HN 0.327 nan 8.270 nan 0.000 0.461 127 N N 1.017 119.728 118.700 0.018 0.000 2.667 127 N HA -0.124 4.616 4.740 -0.000 0.000 0.263 127 N C -2.540 172.980 175.510 0.016 0.000 1.038 127 N CA 0.169 53.229 53.050 0.016 0.000 0.749 127 N CB -1.110 37.390 38.487 0.022 0.000 0.892 127 N HN 0.432 nan 8.380 nan 0.000 0.546 128 P HA 0.218 nan 4.420 nan 0.000 0.269 128 P C -2.057 175.198 177.300 -0.075 0.000 1.215 128 P CA -0.596 62.478 63.100 -0.044 0.000 0.780 128 P CB 0.164 31.837 31.700 -0.046 0.000 0.898 129 P HA 0.177 nan 4.420 nan 0.000 0.277 129 P C 0.363 177.599 177.300 -0.106 0.000 1.240 129 P CA -0.338 62.678 63.100 -0.141 0.000 0.798 129 P CB 0.597 32.140 31.700 -0.261 0.000 0.979 130 A N 2.719 125.498 122.820 -0.068 0.000 1.908 130 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 130 A C 1.590 179.138 177.584 -0.061 0.000 1.181 130 A CA 1.535 53.540 52.037 -0.053 0.000 0.627 130 A CB -0.413 18.566 19.000 -0.036 0.000 0.818 130 A HN 0.590 nan 8.150 nan 0.000 0.445 131 R N -1.312 119.146 120.500 -0.070 0.000 2.596 131 R HA 0.224 4.564 4.340 -0.000 0.000 0.106 131 R C -0.261 175.981 176.300 -0.096 0.000 1.264 131 R CA -0.126 55.934 56.100 -0.067 0.000 1.064 131 R CB -0.104 30.171 30.300 -0.042 0.000 0.912 131 R HN 0.475 nan 8.270 nan 0.000 0.396 132 E N 3.135 123.296 120.200 -0.065 0.000 2.373 132 E HA 0.042 4.392 4.350 -0.000 0.000 0.263 132 E C -0.712 175.849 176.600 -0.065 0.000 1.073 132 E CA -0.164 56.203 56.400 -0.055 0.000 0.894 132 E CB 0.469 30.165 29.700 -0.006 0.000 1.008 132 E HN 0.307 nan 8.360 nan 0.000 0.420 133 H N 1.887 120.951 119.070 -0.011 0.000 3.094 133 H HA -0.005 4.551 4.556 -0.000 0.000 0.320 133 H C 0.031 175.350 175.328 -0.016 0.000 1.000 133 H CA 0.456 56.498 56.048 -0.011 0.000 1.413 133 H CB 0.251 30.007 29.762 -0.010 0.000 1.405 133 H HN 0.333 nan 8.280 nan 0.000 0.586 134 L N 4.346 125.628 121.223 0.099 0.000 2.325 134 L HA 0.135 4.475 4.340 -0.000 0.000 0.284 134 L C 0.724 177.617 176.870 0.039 0.000 1.089 134 L CA 0.266 55.135 54.840 0.048 0.000 0.836 134 L CB 0.328 42.402 42.059 0.026 0.000 1.184 134 L HN 0.449 nan 8.230 nan 0.000 0.444 135 Q N 4.271 124.082 119.800 0.018 0.000 2.339 135 Q HA 0.354 4.694 4.340 -0.000 0.000 0.268 135 Q C -0.634 175.358 176.000 -0.015 0.000 1.027 135 Q CA -0.947 54.853 55.803 -0.005 0.000 0.759 135 Q CB 1.409 30.134 28.738 -0.022 0.000 1.244 135 Q HN 0.477 nan 8.270 nan 0.000 0.464 136 M N 4.181 123.772 119.600 -0.015 0.000 2.252 136 M HA 0.077 4.557 4.480 -0.000 0.000 0.333 136 M C -1.734 174.553 176.300 -0.022 0.000 1.111 136 M CA -1.732 53.558 55.300 -0.016 0.000 1.140 136 M CB -0.328 32.264 32.600 -0.013 0.000 1.538 136 M HN 0.422 nan 8.290 nan 0.000 0.448 137 P HA -0.183 nan 4.420 nan 0.000 0.216 137 P C 1.278 178.565 177.300 -0.021 0.000 1.150 137 P CA 1.298 64.386 63.100 -0.021 0.000 0.843 137 P CB 0.002 31.694 31.700 -0.014 0.000 0.787 138 E N -0.055 120.133 120.200 -0.018 0.000 2.118 138 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 138 E C 1.866 178.449 176.600 -0.028 0.000 0.992 138 E CA 1.298 57.687 56.400 -0.019 0.000 0.804 138 E CB -0.168 29.523 29.700 -0.015 0.000 0.741 138 E HN 0.322 nan 8.360 nan 0.000 0.458 139 Q N -0.327 119.453 119.800 -0.034 0.000 2.096 139 Q HA -0.116 4.224 4.340 -0.000 0.000 0.197 139 Q C 2.227 178.190 176.000 -0.062 0.000 0.964 139 Q CA 1.089 56.862 55.803 -0.049 0.000 0.838 139 Q CB -0.106 28.603 28.738 -0.049 0.000 0.906 139 Q HN 0.003 nan 8.270 nan 0.000 0.444 140 R N 1.756 122.221 120.500 -0.058 0.000 2.127 140 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 140 R C 1.386 177.648 176.300 -0.063 0.000 1.134 140 R CA 1.661 57.716 56.100 -0.075 0.000 0.975 140 R CB -0.155 30.102 30.300 -0.072 0.000 0.865 140 R HN 0.311 nan 8.270 nan 0.000 0.447 141 E N 0.035 120.213 120.200 -0.036 0.000 2.204 141 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 141 E C 1.570 178.166 176.600 -0.007 0.000 0.989 141 E CA 1.082 57.476 56.400 -0.011 0.000 0.824 141 E CB 0.015 29.713 29.700 -0.003 0.000 0.756 141 E HN 0.378 nan 8.360 nan 0.000 0.477 142 K N 0.423 120.801 120.400 -0.036 0.000 2.283 142 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 142 K C 1.848 178.415 176.600 -0.055 0.000 1.048 142 K CA 0.623 56.880 56.287 -0.049 0.000 0.948 142 K CB 0.054 32.495 32.500 -0.098 0.000 0.742 142 K HN 0.204 nan 8.250 nan 0.000 0.458 143 L N 0.870 122.061 121.223 -0.054 0.000 2.418 143 L HA -0.015 4.325 4.340 -0.000 0.000 0.218 143 L C 0.097 177.050 176.870 0.138 0.000 1.125 143 L CA 0.276 55.100 54.840 -0.027 0.000 0.835 143 L CB -0.185 41.807 42.059 -0.111 0.000 0.953 143 L HN 0.067 nan 8.230 nan 0.000 0.454 144 D N 0.713 121.190 120.400 0.128 0.000 2.383 144 D HA 0.287 4.927 4.640 -0.000 0.000 0.252 144 D C 1.140 177.501 176.300 0.101 0.000 1.166 144 D CA 1.163 55.270 54.000 0.177 0.000 0.879 144 D CB 1.288 42.159 40.800 0.118 0.000 1.164 144 D HN 0.261 nan 8.370 nan 0.000 0.462 145 G N 1.811 110.638 108.800 0.045 0.000 2.175 145 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 145 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 145 G C 0.824 175.728 174.900 0.005 0.000 0.982 145 G CA 0.273 45.375 45.100 0.003 0.000 0.641 145 G HN 0.499 nan 8.290 nan 0.000 0.527 146 L N -1.355 119.885 121.223 0.029 0.000 2.600 146 L HA 0.242 4.582 4.340 -0.000 0.000 0.213 146 L C 2.260 179.134 176.870 0.006 0.000 1.045 146 L CA 0.766 55.625 54.840 0.032 0.000 0.863 146 L CB -0.346 41.741 42.059 0.047 0.000 1.189 146 L HN 0.351 nan 8.230 nan 0.000 0.484 147 Y N 0.177 120.435 120.300 -0.070 0.000 2.546 147 Y HA 0.114 4.664 4.550 -0.000 0.000 0.287 147 Y C 1.634 177.513 175.900 -0.036 0.000 1.158 147 Y CA 0.312 58.367 58.100 -0.075 0.000 1.307 147 Y CB -0.458 37.948 38.460 -0.090 0.000 1.036 147 Y HN 0.074 nan 8.280 nan 0.000 0.532 148 E N 0.363 120.208 120.200 -0.591 0.000 2.435 148 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 148 E C 0.670 177.133 176.600 -0.227 0.000 1.029 148 E CA 0.201 56.277 56.400 -0.540 0.000 0.865 148 E CB -0.214 29.177 29.700 -0.515 0.000 0.833 148 E HN 0.448 nan 8.360 nan 0.000 0.510 149 C N 1.714 120.927 119.300 -0.146 0.000 2.465 149 C HA -0.021 4.439 4.460 -0.000 0.000 0.402 149 C C 1.643 176.599 174.990 -0.057 0.000 1.448 149 C CA -0.192 58.778 59.018 -0.079 0.000 1.589 149 C CB -0.706 27.006 27.740 -0.047 0.000 2.535 149 C HN 0.607 nan 8.230 nan 0.000 0.600 150 I N 4.331 124.876 120.570 -0.042 0.000 3.904 150 I HA 0.273 4.443 4.170 -0.000 0.000 0.333 150 I C 0.574 176.693 176.117 0.004 0.000 1.361 150 I CA -0.219 61.067 61.300 -0.024 0.000 1.116 150 I CB -0.494 37.489 38.000 -0.028 0.000 1.028 150 I HN 0.755 nan 8.210 nan 0.000 0.398 151 L N 1.629 122.864 121.223 0.020 0.000 3.795 151 L HA -0.264 4.076 4.340 -0.000 0.000 0.489 151 L C 1.493 178.416 176.870 0.089 0.000 1.259 151 L CA 0.302 55.228 54.840 0.143 0.000 0.765 151 L CB -1.938 40.192 42.059 0.119 0.000 1.519 151 L HN 0.821 nan 8.230 nan 0.000 0.842 152 C N -2.118 117.155 119.300 -0.045 0.000 2.634 152 C HA 0.670 5.130 4.460 -0.000 0.000 0.268 152 C C 1.992 176.765 174.990 -0.360 0.000 1.322 152 C CA 0.360 59.291 59.018 -0.146 0.000 1.737 152 C CB 0.394 28.074 27.740 -0.100 0.000 1.976 152 C HN 1.557 nan 8.230 nan 0.000 0.547 153 A N -0.996 121.479 122.820 -0.575 0.000 3.250 153 A HA -0.248 4.072 4.320 -0.000 0.000 0.256 153 A C 1.379 178.700 177.584 -0.438 0.000 1.231 153 A CA 0.944 52.386 52.037 -0.992 0.000 1.193 153 A CB -2.648 15.579 19.000 -1.288 0.000 1.149 153 A HN 0.755 nan 8.150 nan 0.000 0.930 154 C N -0.435 118.714 119.300 -0.252 0.000 2.432 154 C HA -0.209 4.250 4.460 -0.000 0.000 0.277 154 C C 2.979 177.895 174.990 -0.123 0.000 1.249 154 C CA 1.789 60.717 59.018 -0.150 0.000 1.725 154 C CB -1.651 26.026 27.740 -0.104 0.000 2.028 154 C HN 1.222 nan 8.230 nan 0.000 0.477 155 C N -0.465 118.762 119.300 -0.122 0.000 2.489 155 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 155 C C 2.831 177.725 174.990 -0.161 0.000 1.266 155 C CA 1.195 60.145 59.018 -0.113 0.000 1.707 155 C CB -1.568 26.116 27.740 -0.093 0.000 2.059 155 C HN 0.542 nan 8.230 nan 0.000 0.481 156 S N 1.742 117.311 115.700 -0.219 0.000 2.382 156 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 156 S C 1.966 176.412 174.600 -0.257 0.000 1.027 156 S CA 2.146 60.079 58.200 -0.445 0.000 0.991 156 S CB -0.796 61.934 63.200 -0.784 0.000 0.823 156 S HN 0.920 nan 8.310 nan 0.000 0.469 157 T N -0.132 114.373 114.554 -0.083 0.000 3.160 157 T HA 0.100 4.450 4.350 -0.000 0.000 0.257 157 T C 1.257 176.149 174.700 0.319 0.000 1.147 157 T CA 0.791 63.021 62.100 0.216 0.000 1.064 157 T CB -0.176 68.757 68.868 0.108 0.000 0.949 157 T HN 0.375 nan 8.240 nan 0.000 0.526 158 S N -0.877 114.838 115.700 0.024 0.000 2.629 158 S HA 0.276 4.746 4.470 -0.000 0.000 0.236 158 S C 0.469 174.791 174.600 -0.463 0.000 1.010 158 S CA -0.678 57.505 58.200 -0.027 0.000 0.981 158 S CB -0.559 62.635 63.200 -0.010 0.000 0.919 158 S HN 0.532 nan 8.310 nan 0.000 0.514 159 C N 3.361 122.287 119.300 -0.623 0.000 2.255 159 C HA 0.638 5.098 4.460 -0.000 0.000 0.326 159 C C -1.392 172.858 174.990 -1.234 0.000 1.258 159 C CA -1.902 56.706 59.018 -0.683 0.000 1.676 159 C CB 0.826 28.426 27.740 -0.233 0.000 2.314 159 C HN 0.288 nan 8.230 nan 0.000 0.509 160 P HA -0.121 nan 4.420 nan 0.000 0.215 160 P C 1.825 178.770 177.300 -0.591 0.000 1.157 160 P CA 1.664 64.165 63.100 -0.997 0.000 0.874 160 P CB 0.149 31.653 31.700 -0.326 0.000 0.790 161 S N -1.741 113.782 115.700 -0.295 0.000 2.383 161 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 161 S C 1.600 176.228 174.600 0.046 0.000 1.030 161 S CA 0.960 59.051 58.200 -0.182 0.000 1.002 161 S CB -1.048 61.785 63.200 -0.610 0.000 0.829 161 S HN 0.112 nan 8.310 nan 0.000 0.467 162 F N 0.805 120.755 119.950 -0.000 0.000 2.259 162 F HA -0.017 4.509 4.527 -0.000 0.000 0.298 162 F C 1.641 177.497 175.800 0.092 0.000 1.088 162 F CA 0.816 58.922 58.000 0.177 0.000 1.358 162 F CB -0.228 38.831 39.000 0.098 0.000 1.040 162 F HN 0.248 nan 8.300 nan 0.000 0.505 163 W N -0.304 120.854 121.300 -0.237 0.000 2.358 163 W HA -0.169 4.491 4.660 -0.000 0.000 0.303 163 W C 2.033 178.334 176.519 -0.363 0.000 1.208 163 W CA 0.861 57.888 57.345 -0.530 0.000 1.274 163 W CB -1.746 27.076 29.460 -1.062 0.000 1.138 163 W HN 0.187 nan 8.180 nan 0.000 0.515 164 W N -0.701 120.740 121.300 0.235 0.000 2.737 164 W HA 0.021 4.681 4.660 -0.000 0.000 0.262 164 W C 0.489 177.058 176.519 0.084 0.000 1.282 164 W CA 0.225 57.657 57.345 0.145 0.000 1.386 164 W CB -0.181 29.368 29.460 0.148 0.000 1.099 164 W HN -0.284 nan 8.180 nan 0.000 0.621 165 N N 0.488 119.338 118.700 0.249 0.000 2.687 165 N HA 0.076 4.816 4.740 -0.000 0.000 0.275 165 N C -2.383 173.138 175.510 0.018 0.000 1.789 165 N CA -0.636 52.504 53.050 0.150 0.000 0.806 165 N CB 0.828 39.472 38.487 0.262 0.000 1.256 165 N HN -0.081 nan 8.380 nan 0.000 0.500 166 P HA -0.084 nan 4.420 nan 0.000 0.231 166 P C 0.291 177.449 177.300 -0.237 0.000 1.158 166 P CA 1.314 64.025 63.100 -0.648 0.000 0.763 166 P CB 0.330 31.633 31.700 -0.662 0.000 0.805 167 D N -1.919 118.433 120.400 -0.079 0.000 2.500 167 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 167 D C 1.338 177.632 176.300 -0.010 0.000 1.159 167 D CA 0.071 54.056 54.000 -0.026 0.000 0.828 167 D CB -0.043 40.735 40.800 -0.038 0.000 1.039 167 D HN 0.093 nan 8.370 nan 0.000 0.512 168 K N -0.898 119.509 120.400 0.012 0.000 2.403 168 K HA 0.165 4.485 4.320 -0.000 0.000 0.199 168 K C -0.027 176.727 176.600 0.258 0.000 1.199 168 K CA -0.316 55.969 56.287 -0.003 0.000 0.924 168 K CB 0.951 33.222 32.500 -0.382 0.000 1.137 168 K HN -0.026 nan 8.250 nan 0.000 0.510 169 F N 1.801 121.851 119.950 0.167 0.000 2.384 169 F HA 0.142 4.669 4.527 -0.000 0.000 0.338 169 F C 1.154 177.077 175.800 0.206 0.000 1.103 169 F CA -0.890 57.238 58.000 0.213 0.000 1.157 169 F CB 0.604 39.742 39.000 0.229 0.000 1.167 169 F HN -0.168 nan 8.300 nan 0.000 0.529 170 I N 3.329 123.636 120.570 -0.438 0.000 2.500 170 I HA 0.104 4.274 4.170 -0.000 0.000 0.252 170 I C 1.283 177.054 176.117 -0.577 0.000 1.142 170 I CA 1.524 62.595 61.300 -0.381 0.000 1.451 170 I CB -1.708 36.118 38.000 -0.291 0.000 1.093 170 I HN 0.766 nan 8.210 nan 0.000 0.430 171 G N 1.062 109.030 108.800 -1.385 0.000 2.730 171 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 171 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 171 G C -2.054 172.520 174.900 -0.543 0.000 1.343 171 G CA -0.379 44.188 45.100 -0.888 0.000 0.826 171 G HN 0.004 nan 8.290 nan 0.000 0.582 172 P HA -0.092 nan 4.420 nan 0.000 0.213 172 P C 2.388 179.591 177.300 -0.161 0.000 1.170 172 P CA 3.153 66.147 63.100 -0.177 0.000 0.902 172 P CB -0.109 31.514 31.700 -0.128 0.000 0.789 173 A N -0.130 122.597 122.820 -0.155 0.000 1.884 173 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 173 A C 2.560 180.058 177.584 -0.144 0.000 1.197 173 A CA 2.623 54.597 52.037 -0.105 0.000 0.637 173 A CB -2.013 16.983 19.000 -0.008 0.000 0.827 173 A HN 0.297 nan 8.150 nan 0.000 0.450 174 G N -0.469 108.191 108.800 -0.232 0.000 2.459 174 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 174 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 174 G C 1.563 176.421 174.900 -0.070 0.000 1.183 174 G CA 1.063 46.086 45.100 -0.129 0.000 0.776 174 G HN 0.441 nan 8.290 nan 0.000 0.552 175 L N -0.226 120.916 121.223 -0.136 0.000 2.131 175 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 175 L C 2.724 179.592 176.870 -0.003 0.000 1.092 175 L CA 0.380 55.168 54.840 -0.087 0.000 0.759 175 L CB -0.356 41.618 42.059 -0.141 0.000 0.903 175 L HN 0.230 nan 8.230 nan 0.000 0.435 176 L N 0.080 121.299 121.223 -0.006 0.000 2.017 176 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 176 L C 2.697 179.621 176.870 0.090 0.000 1.073 176 L CA 1.919 56.788 54.840 0.049 0.000 0.745 176 L CB -0.463 41.603 42.059 0.013 0.000 0.894 176 L HN 0.156 nan 8.230 nan 0.000 0.432 177 A N -0.490 122.386 122.820 0.094 0.000 1.902 177 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 177 A C 2.451 180.137 177.584 0.169 0.000 1.181 177 A CA 1.834 53.965 52.037 0.158 0.000 0.623 177 A CB -1.208 18.000 19.000 0.347 0.000 0.818 177 A HN 0.590 nan 8.150 nan 0.000 0.443 178 A N -1.530 121.369 122.820 0.132 0.000 1.908 178 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 178 A C 2.175 179.858 177.584 0.166 0.000 1.181 178 A CA 1.810 53.923 52.037 0.127 0.000 0.627 178 A CB -0.822 18.210 19.000 0.052 0.000 0.818 178 A HN 0.715 nan 8.150 nan 0.000 0.445 179 Y N 1.026 121.336 120.300 0.016 0.000 2.293 179 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 179 Y C 2.386 178.273 175.900 -0.023 0.000 1.137 179 Y CA 1.797 59.902 58.100 0.009 0.000 1.202 179 Y CB -0.391 38.080 38.460 0.018 0.000 0.990 179 Y HN 0.424 nan 8.280 nan 0.000 0.537 180 R N -0.627 119.812 120.500 -0.101 0.000 2.159 180 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 180 R C 1.108 177.106 176.300 -0.503 0.000 1.131 180 R CA 2.151 58.057 56.100 -0.324 0.000 0.982 180 R CB -1.127 28.977 30.300 -0.327 0.000 0.868 180 R HN 0.305 nan 8.270 nan 0.000 0.453 181 F N -0.448 119.432 119.950 -0.117 0.000 2.582 181 F HA 0.278 4.805 4.527 -0.000 0.000 0.290 181 F C 1.716 177.431 175.800 -0.142 0.000 1.115 181 F CA 0.079 58.005 58.000 -0.123 0.000 1.445 181 F CB -0.053 38.875 39.000 -0.120 0.000 1.126 181 F HN -0.103 nan 8.300 nan 0.000 0.574 182 L N 0.174 121.401 121.223 0.006 0.000 2.131 182 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 182 L C 1.575 178.347 176.870 -0.163 0.000 1.092 182 L CA 1.205 56.021 54.840 -0.039 0.000 0.759 182 L CB -0.489 41.604 42.059 0.056 0.000 0.903 182 L HN 0.178 nan 8.230 nan 0.000 0.435 183 I N -4.455 115.896 120.570 -0.364 0.000 3.976 183 I HA 0.189 4.359 4.170 -0.000 0.000 0.337 183 I C 0.356 176.335 176.117 -0.230 0.000 1.359 183 I CA -0.472 60.627 61.300 -0.334 0.000 1.098 183 I CB -0.451 37.241 38.000 -0.514 0.000 1.027 183 I HN -0.119 nan 8.210 nan 0.000 0.394 184 D N 1.889 122.177 120.400 -0.186 0.000 2.346 184 D HA 0.030 4.670 4.640 -0.000 0.000 0.260 184 D C 1.558 177.797 176.300 -0.101 0.000 1.252 184 D CA 0.687 54.602 54.000 -0.142 0.000 0.895 184 D CB 1.244 41.979 40.800 -0.109 0.000 1.097 184 D HN 0.355 nan 8.370 nan 0.000 0.489 185 S N 4.300 119.938 115.700 -0.102 0.000 2.407 185 S HA -0.260 4.210 4.470 -0.000 0.000 0.235 185 S C 1.581 176.124 174.600 -0.094 0.000 1.036 185 S CA 0.901 59.051 58.200 -0.082 0.000 1.013 185 S CB -0.135 63.025 63.200 -0.067 0.000 0.820 185 S HN 0.574 nan 8.310 nan 0.000 0.476 186 R N 1.260 121.678 120.500 -0.136 0.000 2.276 186 R HA 0.214 4.553 4.340 -0.000 0.000 0.203 186 R C 0.089 176.281 176.300 -0.180 0.000 1.017 186 R CA 0.786 56.736 56.100 -0.250 0.000 1.010 186 R CB -0.342 29.722 30.300 -0.393 0.000 0.900 186 R HN 0.527 nan 8.270 nan 0.000 0.469 187 D N 0.334 120.688 120.400 -0.078 0.000 2.280 187 D HA 0.008 4.648 4.640 -0.000 0.000 0.243 187 D C 0.757 177.040 176.300 -0.029 0.000 1.129 187 D CA -0.125 53.859 54.000 -0.026 0.000 0.848 187 D CB 1.206 42.036 40.800 0.050 0.000 1.107 187 D HN 0.052 nan 8.370 nan 0.000 0.471 188 T N 0.436 114.975 114.554 -0.025 0.000 3.105 188 T HA 0.131 4.481 4.350 -0.000 0.000 0.253 188 T C 0.565 175.260 174.700 -0.009 0.000 1.047 188 T CA -0.238 61.853 62.100 -0.015 0.000 0.944 188 T CB 0.185 69.049 68.868 -0.007 0.000 1.016 188 T HN 0.242 nan 8.240 nan 0.000 0.544 189 E N 1.276 121.469 120.200 -0.011 0.000 2.496 189 E HA 0.199 4.549 4.350 -0.000 0.000 0.202 189 E C 1.144 177.739 176.600 -0.007 0.000 1.021 189 E CA -0.063 56.330 56.400 -0.011 0.000 1.015 189 E CB 0.172 29.860 29.700 -0.021 0.000 1.102 189 E HN 0.461 nan 8.360 nan 0.000 0.452 190 T N 1.179 115.732 114.554 -0.002 0.000 2.665 190 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 190 T C 1.148 175.855 174.700 0.012 0.000 1.035 190 T CA 1.574 63.678 62.100 0.006 0.000 1.151 190 T CB 0.029 68.901 68.868 0.006 0.000 0.862 190 T HN 0.150 nan 8.240 nan 0.000 0.438 191 D N 0.453 120.860 120.400 0.011 0.000 2.144 191 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 191 D C 2.365 178.674 176.300 0.014 0.000 0.978 191 D CA 0.844 54.854 54.000 0.016 0.000 0.833 191 D CB -0.565 40.244 40.800 0.016 0.000 0.961 191 D HN 0.277 nan 8.370 nan 0.000 0.470 192 S N 0.097 115.801 115.700 0.007 0.000 2.368 192 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 192 S C 1.909 176.508 174.600 -0.001 0.000 1.030 192 S CA 0.963 59.165 58.200 0.003 0.000 0.999 192 S CB 0.068 63.266 63.200 -0.003 0.000 0.844 192 S HN 0.156 nan 8.310 nan 0.000 0.459 193 R N 0.383 120.878 120.500 -0.008 0.000 2.083 193 R HA -0.030 4.310 4.340 -0.000 0.000 0.237 193 R C 2.411 178.714 176.300 0.005 0.000 1.137 193 R CA 1.678 57.770 56.100 -0.014 0.000 0.951 193 R CB -0.688 29.602 30.300 -0.017 0.000 0.851 193 R HN 0.408 nan 8.270 nan 0.000 0.434 194 L N 0.870 122.105 121.223 0.019 0.000 2.083 194 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 194 L C 1.684 178.576 176.870 0.038 0.000 1.083 194 L CA 1.138 55.998 54.840 0.032 0.000 0.752 194 L CB -0.473 41.611 42.059 0.041 0.000 0.899 194 L HN 0.161 nan 8.230 nan 0.000 0.433 195 D N -0.006 120.414 120.400 0.033 0.000 2.263 195 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 195 D C 2.034 178.357 176.300 0.039 0.000 0.971 195 D CA 1.302 55.325 54.000 0.039 0.000 0.867 195 D CB -0.199 40.619 40.800 0.030 0.000 0.929 195 D HN 0.362 nan 8.370 nan 0.000 0.492 196 G N -0.327 108.489 108.800 0.026 0.000 2.813 196 G HA2 0.003 3.963 3.960 -0.000 0.000 0.209 196 G HA3 0.003 3.963 3.960 -0.000 0.000 0.209 196 G C 1.098 176.020 174.900 0.036 0.000 1.150 196 G CA -0.056 45.059 45.100 0.024 0.000 0.785 196 G HN 0.259 nan 8.290 nan 0.000 0.535 197 L N 0.581 121.828 121.223 0.040 0.000 3.110 197 L HA 0.280 4.620 4.340 -0.000 0.000 0.266 197 L C 1.432 178.352 176.870 0.083 0.000 1.257 197 L CA -0.131 54.733 54.840 0.041 0.000 1.038 197 L CB 0.971 43.029 42.059 -0.001 0.000 1.395 197 L HN 0.016 nan 8.230 nan 0.000 0.566 198 S N -1.052 114.721 115.700 0.121 0.000 2.524 198 S HA 0.020 4.490 4.470 -0.000 0.000 0.215 198 S C 0.661 175.392 174.600 0.219 0.000 0.986 198 S CA -0.393 57.919 58.200 0.186 0.000 0.911 198 S CB -0.078 63.204 63.200 0.135 0.000 0.805 198 S HN 0.539 nan 8.310 nan 0.000 0.501 199 D N 1.592 122.110 120.400 0.197 0.000 2.372 199 D HA 0.165 4.805 4.640 -0.000 0.000 0.243 199 D C 1.060 177.522 176.300 0.271 0.000 1.297 199 D CA -0.017 54.108 54.000 0.208 0.000 0.958 199 D CB 0.742 41.670 40.800 0.214 0.000 1.114 199 D HN 0.056 nan 8.370 nan 0.000 0.496 200 A N -0.878 122.070 122.820 0.215 0.000 2.206 200 A HA 0.087 4.407 4.320 -0.000 0.000 0.211 200 A C 1.522 179.100 177.584 -0.009 0.000 1.158 200 A CA 0.333 52.414 52.037 0.075 0.000 0.761 200 A CB -0.559 18.378 19.000 -0.106 0.000 0.801 200 A HN 0.483 nan 8.150 nan 0.000 0.473 201 F N -1.401 118.665 119.950 0.193 0.000 2.537 201 F HA 0.058 4.585 4.527 -0.000 0.000 0.277 201 F C 2.582 178.552 175.800 0.285 0.000 1.013 201 F CA 0.906 59.027 58.000 0.201 0.000 1.332 201 F CB -0.407 38.693 39.000 0.168 0.000 1.108 201 F HN 0.062 nan 8.300 nan 0.000 0.679 202 S N 0.383 116.320 115.700 0.395 0.000 2.380 202 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 202 S C 1.932 176.661 174.600 0.215 0.000 1.050 202 S CA 2.098 60.446 58.200 0.246 0.000 1.100 202 S CB -0.579 62.699 63.200 0.130 0.000 0.984 202 S HN 0.142 nan 8.310 nan 0.000 0.434 203 V N -1.000 118.972 119.914 0.097 0.000 3.151 203 V HA 0.220 4.340 4.120 -0.000 0.000 0.241 203 V C 1.294 177.355 176.094 -0.055 0.000 1.173 203 V CA 0.506 62.772 62.300 -0.058 0.000 1.154 203 V CB -0.427 31.161 31.823 -0.392 0.000 0.898 203 V HN 0.363 nan 8.190 nan 0.000 0.473 204 F N 0.391 120.401 119.950 0.101 0.000 2.802 204 F HA 0.131 4.658 4.527 -0.000 0.000 0.300 204 F C 2.188 177.895 175.800 -0.156 0.000 1.168 204 F CA 0.383 58.371 58.000 -0.019 0.000 1.433 204 F CB -0.240 38.736 39.000 -0.040 0.000 1.115 204 F HN -0.040 nan 8.300 nan 0.000 0.582 205 R N -0.367 120.065 120.500 -0.113 0.000 2.339 205 R HA -0.049 4.291 4.340 -0.000 0.000 0.199 205 R C 0.277 176.061 176.300 -0.860 0.000 1.018 205 R CA 0.136 55.916 56.100 -0.534 0.000 1.036 205 R CB -1.055 28.782 30.300 -0.772 0.000 0.899 205 R HN 0.228 nan 8.270 nan 0.000 0.473 206 C N 1.861 120.854 119.300 -0.511 0.000 2.394 206 C HA 0.211 4.671 4.460 -0.000 0.000 0.362 206 C C 1.402 176.216 174.990 -0.293 0.000 1.268 206 C CA -0.723 58.059 59.018 -0.393 0.000 1.828 206 C CB -0.214 27.514 27.740 -0.020 0.000 2.442 206 C HN 0.448 nan 8.230 nan 0.000 0.549 207 H N 2.824 121.849 119.070 -0.074 0.000 2.551 207 H HA 0.143 4.699 4.556 -0.000 0.000 0.271 207 H C 1.322 176.631 175.328 -0.031 0.000 0.984 207 H CA 0.730 56.752 56.048 -0.042 0.000 1.164 207 H CB 0.065 29.800 29.762 -0.045 0.000 1.437 207 H HN 0.888 nan 8.280 nan 0.000 0.550 208 S N 0.226 115.952 115.700 0.042 0.000 3.787 208 S HA -0.144 4.325 4.470 -0.000 0.000 0.321 208 S C 1.491 176.104 174.600 0.021 0.000 1.119 208 S CA 0.524 58.734 58.200 0.017 0.000 0.918 208 S CB -2.193 61.016 63.200 0.015 0.000 0.913 208 S HN 0.412 nan 8.310 nan 0.000 0.506 209 I N 0.394 120.979 120.570 0.025 0.000 2.208 209 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 209 I C 1.896 178.003 176.117 -0.016 0.000 1.097 209 I CA 1.919 63.224 61.300 0.008 0.000 1.363 209 I CB -0.263 37.730 38.000 -0.012 0.000 1.051 209 I HN 0.566 nan 8.210 nan 0.000 0.413 210 M N -1.469 118.113 119.600 -0.030 0.000 2.976 210 M HA -0.252 4.228 4.480 -0.000 0.000 0.206 210 M C 0.709 176.984 176.300 -0.041 0.000 0.591 210 M CA 0.249 55.528 55.300 -0.035 0.000 0.777 210 M CB -1.977 30.607 32.600 -0.026 0.000 2.782 210 M HN 0.255 nan 8.290 nan 0.000 0.331 211 N N 1.109 119.775 118.700 -0.057 0.000 2.104 211 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 211 N C 1.690 177.161 175.510 -0.065 0.000 1.024 211 N CA 2.138 55.150 53.050 -0.064 0.000 0.853 211 N CB -0.385 38.039 38.487 -0.105 0.000 1.008 211 N HN 0.852 nan 8.380 nan 0.000 0.424 212 C N -0.795 118.460 119.300 -0.075 0.000 2.398 212 C HA -0.059 4.401 4.460 -0.000 0.000 0.276 212 C C 2.638 177.593 174.990 -0.058 0.000 1.222 212 C CA 0.364 59.338 59.018 -0.073 0.000 1.746 212 C CB -1.346 26.351 27.740 -0.072 0.000 2.039 212 C HN 0.161 nan 8.230 nan 0.000 0.470 213 V N 3.011 122.896 119.914 -0.050 0.000 2.261 213 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 213 V C 2.944 179.016 176.094 -0.037 0.000 1.047 213 V CA 2.674 64.949 62.300 -0.042 0.000 1.015 213 V CB -1.305 30.495 31.823 -0.038 0.000 0.642 213 V HN 0.796 nan 8.190 nan 0.000 0.446 214 S N 0.809 116.489 115.700 -0.033 0.000 2.500 214 S HA -0.102 4.367 4.470 -0.000 0.000 0.239 214 S C 1.659 176.243 174.600 -0.026 0.000 0.989 214 S CA 1.401 59.586 58.200 -0.025 0.000 0.951 214 S CB -0.399 62.789 63.200 -0.019 0.000 0.759 214 S HN 0.667 nan 8.310 nan 0.000 0.523 215 V N -2.291 117.602 119.914 -0.034 0.000 3.379 215 V HA 0.326 4.446 4.120 -0.000 0.000 0.249 215 V C 1.354 177.423 176.094 -0.041 0.000 1.184 215 V CA -0.259 62.020 62.300 -0.035 0.000 1.106 215 V CB -1.082 30.718 31.823 -0.038 0.000 0.826 215 V HN 0.548 nan 8.190 nan 0.000 0.465 216 C N 5.629 124.902 119.300 -0.045 0.000 2.531 216 C HA 0.210 4.670 4.460 -0.000 0.000 0.401 216 C C 0.200 175.164 174.990 -0.044 0.000 1.473 216 C CA -0.149 58.840 59.018 -0.048 0.000 1.472 216 C CB -0.022 27.689 27.740 -0.047 0.000 2.429 216 C HN 0.570 nan 8.230 nan 0.000 0.620 217 P HA -0.055 nan 4.420 nan 0.000 0.230 217 P C 0.655 177.928 177.300 -0.043 0.000 1.158 217 P CA 1.314 64.388 63.100 -0.042 0.000 0.769 217 P CB 0.004 31.678 31.700 -0.043 0.000 0.807 218 K N -1.002 119.368 120.400 -0.050 0.000 2.373 218 K HA 0.279 4.599 4.320 -0.000 0.000 0.202 218 K C 1.308 177.876 176.600 -0.053 0.000 1.025 218 K CA 0.232 56.484 56.287 -0.058 0.000 1.115 218 K CB -0.493 31.961 32.500 -0.077 0.000 0.858 218 K HN 0.165 nan 8.250 nan 0.000 0.525 219 G N 1.947 110.720 108.800 -0.044 0.000 2.179 219 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 219 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 219 G C 0.156 175.034 174.900 -0.037 0.000 1.010 219 G CA 0.294 45.372 45.100 -0.036 0.000 0.736 219 G HN 0.242 nan 8.290 nan 0.000 0.513 220 L N -0.664 120.533 121.223 -0.043 0.000 2.475 220 L HA 0.485 4.825 4.340 -0.000 0.000 0.253 220 L C 0.713 177.563 176.870 -0.034 0.000 1.198 220 L CA -0.810 54.008 54.840 -0.038 0.000 0.814 220 L CB 0.659 42.691 42.059 -0.045 0.000 1.134 220 L HN 0.139 nan 8.230 nan 0.000 0.478 221 N N 0.569 119.253 118.700 -0.027 0.000 2.804 221 N HA 0.275 5.015 4.740 -0.000 0.000 0.251 221 N C -2.170 173.311 175.510 -0.048 0.000 1.250 221 N CA -1.942 51.086 53.050 -0.037 0.000 0.820 221 N CB 1.187 39.654 38.487 -0.034 0.000 1.156 221 N HN 0.138 nan 8.380 nan 0.000 0.512 222 P HA -0.047 nan 4.420 nan 0.000 0.220 222 P C 0.993 178.242 177.300 -0.085 0.000 1.148 222 P CA 1.138 64.200 63.100 -0.063 0.000 0.803 222 P CB 0.414 32.076 31.700 -0.064 0.000 0.782 223 T N -0.828 113.676 114.554 -0.083 0.000 2.708 223 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 223 T C 1.905 176.511 174.700 -0.157 0.000 1.037 223 T CA 1.067 63.109 62.100 -0.096 0.000 1.146 223 T CB -0.426 68.397 68.868 -0.075 0.000 0.865 223 T HN 0.118 nan 8.240 nan 0.000 0.435 224 R N 0.642 121.037 120.500 -0.176 0.000 2.120 224 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 224 R C 2.592 178.611 176.300 -0.467 0.000 1.123 224 R CA 1.199 57.115 56.100 -0.306 0.000 0.975 224 R CB -0.376 29.789 30.300 -0.225 0.000 0.866 224 R HN 0.389 nan 8.270 nan 0.000 0.446 225 A N 1.280 123.929 122.820 -0.285 0.000 1.845 225 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 225 A C 2.116 179.453 177.584 -0.411 0.000 1.195 225 A CA 1.346 53.181 52.037 -0.337 0.000 0.616 225 A CB -0.567 18.372 19.000 -0.100 0.000 0.832 225 A HN 0.302 nan 8.150 nan 0.000 0.443 226 I N -0.032 120.390 120.570 -0.248 0.000 2.335 226 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 226 I C 2.632 178.611 176.117 -0.230 0.000 1.129 226 I CA 1.005 62.184 61.300 -0.201 0.000 1.402 226 I CB -0.735 37.193 38.000 -0.119 0.000 1.069 226 I HN 0.430 nan 8.210 nan 0.000 0.424 227 G N 0.415 109.048 108.800 -0.279 0.000 2.459 227 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 227 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 227 G C 1.475 176.225 174.900 -0.249 0.000 1.183 227 G CA 0.788 45.726 45.100 -0.271 0.000 0.776 227 G HN 0.353 nan 8.290 nan 0.000 0.552 228 H N 0.574 119.456 119.070 -0.312 0.000 2.387 228 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 228 H C 2.723 177.900 175.328 -0.251 0.000 1.090 228 H CA 1.014 56.856 56.048 -0.344 0.000 1.332 228 H CB -0.305 29.025 29.762 -0.720 0.000 1.386 228 H HN 0.359 nan 8.280 nan 0.000 0.516 229 I N 0.617 121.073 120.570 -0.190 0.000 2.286 229 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 229 I C 2.265 178.340 176.117 -0.070 0.000 1.115 229 I CA 1.182 62.433 61.300 -0.082 0.000 1.392 229 I CB -0.176 37.759 38.000 -0.108 0.000 1.065 229 I HN 0.144 nan 8.210 nan 0.000 0.418 230 K N 0.561 120.898 120.400 -0.104 0.000 2.097 230 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 230 K C 2.324 178.960 176.600 0.060 0.000 1.050 230 K CA 1.479 57.740 56.287 -0.043 0.000 0.938 230 K CB -0.106 32.391 32.500 -0.005 0.000 0.718 230 K HN 0.172 nan 8.250 nan 0.000 0.442 231 S N 1.368 117.096 115.700 0.048 0.000 2.351 231 S HA -0.176 4.294 4.470 -0.000 0.000 0.220 231 S C 1.968 176.613 174.600 0.075 0.000 1.035 231 S CA 1.538 59.781 58.200 0.072 0.000 1.031 231 S CB -0.233 63.018 63.200 0.084 0.000 0.928 231 S HN 0.241 nan 8.310 nan 0.000 0.433 232 M N 0.766 120.411 119.600 0.075 0.000 2.106 232 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 232 M C 2.106 178.450 176.300 0.074 0.000 1.068 232 M CA 1.468 56.814 55.300 0.077 0.000 1.100 232 M CB -0.730 31.927 32.600 0.096 0.000 1.351 232 M HN 0.251 nan 8.290 nan 0.000 0.404 233 L N -0.173 121.098 121.223 0.079 0.000 2.093 233 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 233 L C 2.352 179.299 176.870 0.129 0.000 1.085 233 L CA 0.981 55.886 54.840 0.108 0.000 0.755 233 L CB -0.405 41.733 42.059 0.131 0.000 0.904 233 L HN 0.340 nan 8.230 nan 0.000 0.435 234 L N -0.996 120.305 121.223 0.129 0.000 2.044 234 L HA -0.208 4.132 4.340 -0.000 0.000 0.205 234 L C 2.632 179.544 176.870 0.070 0.000 1.075 234 L CA 0.836 55.737 54.840 0.102 0.000 0.747 234 L CB -0.479 41.636 42.059 0.093 0.000 0.903 234 L HN 0.264 nan 8.230 nan 0.000 0.435 235 Q N 0.716 120.556 119.800 0.065 0.000 2.173 235 Q HA -0.274 4.066 4.340 -0.000 0.000 0.208 235 Q C 2.160 178.188 176.000 0.047 0.000 0.989 235 Q CA 1.974 57.808 55.803 0.051 0.000 0.872 235 Q CB -0.166 28.602 28.738 0.050 0.000 0.909 235 Q HN 0.323 nan 8.270 nan 0.000 0.420 236 R N -1.181 119.352 120.500 0.054 0.000 2.128 236 R HA 0.103 4.443 4.340 -0.000 0.000 0.211 236 R C 0.389 176.717 176.300 0.047 0.000 1.067 236 R CA 1.072 57.201 56.100 0.048 0.000 1.010 236 R CB 0.317 30.648 30.300 0.051 0.000 0.922 236 R HN 0.194 nan 8.270 nan 0.000 0.457 237 N N -0.016 118.718 118.700 0.057 0.000 2.282 237 N HA 0.227 4.967 4.740 -0.000 0.000 0.240 237 N C -1.049 174.485 175.510 0.039 0.000 1.182 237 N CA 0.220 53.300 53.050 0.050 0.000 0.874 237 N CB 1.794 40.320 38.487 0.065 0.000 1.126 237 N HN 0.191 nan 8.380 nan 0.000 0.516 238 A N 0.000 122.842 122.820 0.036 0.000 2.254 238 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 238 A CA 0.000 52.052 52.037 0.025 0.000 0.836 238 A CB 0.000 19.018 19.000 0.030 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486