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 2vz6_1_A DATA FIRST_RESID -5 DATA SEQUENCE LYFQSMXXXX XXXXXXXXYQ LFEELGKXXF SVVRRCVKVL AGQEYAAKII DATA SEQUENCE NTKKLSARDH QKLEREARIC RLLKHPNIVR LHDSISEEGH HYLIFDLVTG DATA SEQUENCE GELFEDIVAR EYYSEADASH CIQQILEAVL HCHQMGVVHR DLKPENLLLA DATA SEQUENCE SKLKGAAVKL ADFGLAIEVE GEQQAWFGFA GTPGYLSPEV LRKDPYGKPV DATA SEQUENCE DLWACGVILY ILLVGYPPFW DEDQHRLYQQ IKAGAYDFPS PEWDTVTPEA DATA SEQUENCE KDLINKMLTI NPSKRITAAE ALKHPWISHR STVASCMHRQ ETVDCLKKFN DATA SEQUENCE ARRKL 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.955 176.870 0.141 0.000 1.165 -5 L CA 0.000 54.916 54.840 0.127 0.000 0.813 -5 L CB 0.000 42.134 42.059 0.125 0.000 0.961 -4 Y N -0.775 119.561 120.300 0.060 0.000 2.389 -4 Y HA 0.213 4.762 4.550 -0.001 0.000 0.292 -4 Y C 2.229 178.146 175.900 0.029 0.000 1.117 -4 Y CA 2.029 60.152 58.100 0.039 0.000 1.195 -4 Y CB 0.332 38.825 38.460 0.054 0.000 1.076 -4 Y HN 0.430 nan 8.280 nan 0.000 0.548 -3 F N 1.315 121.198 119.950 -0.112 0.000 2.113 -3 F HA -0.089 4.437 4.527 -0.001 0.000 0.297 -3 F C 2.472 178.126 175.800 -0.243 0.000 1.103 -3 F CA 2.500 60.326 58.000 -0.291 0.000 1.248 -3 F CB -1.085 37.518 39.000 -0.661 0.000 0.999 -3 F HN 0.116 nan 8.300 nan 0.000 0.475 -2 Q N 0.192 119.930 119.800 -0.104 0.000 2.297 -2 Q HA -0.182 4.157 4.340 -0.001 0.000 0.208 -2 Q C 2.313 178.172 176.000 -0.235 0.000 0.981 -2 Q CA 1.813 57.526 55.803 -0.149 0.000 0.876 -2 Q CB -1.730 27.009 28.738 0.002 0.000 0.921 -2 Q HN 0.599 nan 8.270 nan 0.000 0.446 -1 S N -1.127 114.424 115.700 -0.248 0.000 2.382 -1 S HA -0.008 4.462 4.470 -0.001 0.000 0.228 -1 S C 1.118 175.503 174.600 -0.358 0.000 1.027 -1 S CA 1.097 59.138 58.200 -0.264 0.000 0.991 -1 S CB -0.215 62.836 63.200 -0.249 0.000 0.823 -1 S HN 0.697 nan 8.310 nan 0.000 0.469 14 Q N 2.702 122.445 119.800 -0.095 0.000 2.322 14 Q HA 0.709 5.049 4.340 -0.001 0.000 0.265 14 Q C -1.717 174.119 176.000 -0.273 0.000 0.985 14 Q CA -0.710 54.964 55.803 -0.216 0.000 0.849 14 Q CB 1.285 29.880 28.738 -0.239 0.000 1.274 14 Q HN 0.683 nan 8.270 nan 0.000 0.449 15 L N 4.580 125.626 121.223 -0.294 0.000 2.312 15 L HA 0.426 4.766 4.340 -0.001 0.000 0.281 15 L C -0.497 176.093 176.870 -0.467 0.000 1.070 15 L CA -0.149 54.601 54.840 -0.150 0.000 0.805 15 L CB 0.521 42.599 42.059 0.032 0.000 1.174 15 L HN 0.712 nan 8.230 nan 0.000 0.434 16 F N -0.164 119.842 119.950 0.094 0.000 3.188 16 F HA 0.317 4.843 4.527 -0.000 0.000 0.198 16 F C 0.715 176.553 175.800 0.063 0.000 1.589 16 F CA -0.609 57.430 58.000 0.066 0.000 0.914 16 F CB 0.033 39.066 39.000 0.055 0.000 1.928 16 F HN 0.421 nan 8.300 nan 0.000 0.334 17 E N 1.845 122.218 120.200 0.290 0.000 2.392 17 E HA 0.042 4.392 4.350 -0.001 0.000 0.256 17 E C -0.849 175.829 176.600 0.129 0.000 1.145 17 E CA -0.258 56.239 56.400 0.162 0.000 0.929 17 E CB 0.810 30.584 29.700 0.123 0.000 0.998 17 E HN 0.555 nan 8.360 nan 0.000 0.442 18 E N 1.053 121.308 120.200 0.091 0.000 2.313 18 E HA 0.150 4.500 4.350 -0.001 0.000 0.276 18 E C 0.318 176.957 176.600 0.065 0.000 1.031 18 E CA -0.263 56.182 56.400 0.074 0.000 0.857 18 E CB 0.717 30.451 29.700 0.055 0.000 1.040 18 E HN 0.567 nan 8.360 nan 0.000 0.408 19 L N 2.541 123.801 121.223 0.061 0.000 2.547 19 L HA 0.430 4.769 4.340 -0.001 0.000 0.218 19 L C 1.024 177.913 176.870 0.031 0.000 1.048 19 L CA 0.346 55.216 54.840 0.049 0.000 0.859 19 L CB 0.569 42.662 42.059 0.058 0.000 1.128 19 L HN 0.652 nan 8.230 nan 0.000 0.483 20 G N -0.676 108.141 108.800 0.029 0.000 2.554 20 G HA2 0.400 4.359 3.960 -0.001 0.000 0.306 20 G HA3 0.400 4.359 3.960 -0.001 0.000 0.306 20 G C -1.680 173.229 174.900 0.014 0.000 1.320 20 G CA -0.488 44.621 45.100 0.014 0.000 0.800 20 G HN -0.232 nan 8.290 nan 0.000 0.481 25 S N -0.522 115.167 115.700 -0.018 0.000 2.757 25 S HA 0.795 5.264 4.470 -0.001 0.000 0.285 25 S C -1.154 173.448 174.600 0.002 0.000 1.196 25 S CA -0.024 58.169 58.200 -0.011 0.000 0.856 25 S CB 1.136 64.335 63.200 -0.001 0.000 1.212 25 S HN 2.188 nan 8.310 nan 0.000 0.516 26 V N -1.899 118.022 119.914 0.011 0.000 3.078 26 V HA 0.965 5.084 4.120 -0.001 0.000 0.311 26 V C -1.188 174.930 176.094 0.039 0.000 1.138 26 V CA -0.863 61.451 62.300 0.023 0.000 1.007 26 V CB 1.469 33.308 31.823 0.027 0.000 1.045 26 V HN 0.930 nan 8.190 nan 0.000 0.432 27 V N 3.180 123.124 119.914 0.050 0.000 2.444 27 V HA 0.679 4.798 4.120 -0.001 0.000 0.294 27 V C -0.035 176.112 176.094 0.089 0.000 1.022 27 V CA -0.479 61.866 62.300 0.076 0.000 0.850 27 V CB 1.532 33.390 31.823 0.059 0.000 0.992 27 V HN 1.014 nan 8.190 nan 0.000 0.426 28 R N 2.703 123.275 120.500 0.120 0.000 2.750 28 R HA 0.592 4.931 4.340 -0.001 0.000 0.281 28 R C -0.379 176.031 176.300 0.183 0.000 0.972 28 R CA -1.017 55.167 56.100 0.139 0.000 0.912 28 R CB 2.533 32.915 30.300 0.136 0.000 1.187 28 R HN 0.651 nan 8.270 nan 0.000 0.464 29 R N 1.590 122.207 120.500 0.196 0.000 2.489 29 R HA 0.166 4.506 4.340 -0.001 0.000 0.287 29 R C -0.555 175.946 176.300 0.335 0.000 1.053 29 R CA -0.022 56.218 56.100 0.233 0.000 1.036 29 R CB 0.208 30.624 30.300 0.193 0.000 0.966 29 R HN 0.803 nan 8.270 nan 0.000 0.432 30 C N 1.465 120.978 119.300 0.354 0.000 2.889 30 C HA 0.766 5.226 4.460 -0.001 0.000 0.307 30 C C -0.559 174.704 174.990 0.455 0.000 1.251 30 C CA -1.053 58.224 59.018 0.432 0.000 1.593 30 C CB 1.226 29.189 27.740 0.372 0.000 2.104 30 C HN 0.501 nan 8.230 nan 0.000 0.476 31 V N 1.918 122.128 119.914 0.494 0.000 2.459 31 V HA 0.426 4.546 4.120 -0.001 0.000 0.295 31 V C 0.150 176.409 176.094 0.275 0.000 1.029 31 V CA -0.329 62.182 62.300 0.353 0.000 0.874 31 V CB 1.617 33.636 31.823 0.328 0.000 0.985 31 V HN 0.926 nan 8.190 nan 0.000 0.438 32 K N 3.554 124.094 120.400 0.234 0.000 2.278 32 K HA 0.231 4.551 4.320 -0.001 0.000 0.289 32 K C 0.845 177.371 176.600 -0.124 0.000 1.080 32 K CA -0.220 55.962 56.287 -0.175 0.000 0.934 32 K CB 0.839 33.273 32.500 -0.110 0.000 1.093 32 K HN 0.570 nan 8.250 nan 0.000 0.459 33 V N 5.251 125.066 119.914 -0.166 0.000 2.233 33 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 33 V C 1.990 178.040 176.094 -0.074 0.000 1.050 33 V CA 1.756 64.009 62.300 -0.079 0.000 1.010 33 V CB -0.415 31.354 31.823 -0.091 0.000 0.637 33 V HN 0.770 nan 8.190 nan 0.000 0.444 34 L N -0.090 121.068 121.223 -0.109 0.000 2.376 34 L HA 0.023 4.363 4.340 -0.001 0.000 0.219 34 L C 2.292 179.127 176.870 -0.059 0.000 1.133 34 L CA 0.986 55.778 54.840 -0.080 0.000 0.816 34 L CB -0.562 41.441 42.059 -0.093 0.000 0.933 34 L HN 0.357 nan 8.230 nan 0.000 0.449 35 A N -0.268 122.517 122.820 -0.059 0.000 2.238 35 A HA 0.314 4.634 4.320 -0.001 0.000 0.210 35 A C 1.763 179.338 177.584 -0.016 0.000 1.179 35 A CA 0.529 52.553 52.037 -0.022 0.000 0.827 35 A CB -0.333 18.672 19.000 0.008 0.000 0.856 35 A HN 0.414 nan 8.150 nan 0.000 0.488 36 G N -0.577 108.208 108.800 -0.024 0.000 2.379 36 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.297 36 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.297 36 G C 0.044 174.919 174.900 -0.041 0.000 1.004 36 G CA 0.986 46.071 45.100 -0.026 0.000 0.921 36 G HN 0.845 nan 8.290 nan 0.000 0.511 37 Q N 0.001 119.779 119.800 -0.037 0.000 2.377 37 Q HA 0.621 4.961 4.340 -0.001 0.000 0.271 37 Q C -0.093 175.790 176.000 -0.194 0.000 1.077 37 Q CA -0.748 54.971 55.803 -0.141 0.000 0.820 37 Q CB 1.122 29.765 28.738 -0.157 0.000 1.347 37 Q HN 0.604 nan 8.270 nan 0.000 0.444 38 E N 1.600 121.582 120.200 -0.364 0.000 2.202 38 E HA 0.618 4.968 4.350 -0.001 0.000 0.272 38 E C -1.015 175.213 176.600 -0.620 0.000 0.951 38 E CA -0.678 55.558 56.400 -0.274 0.000 0.813 38 E CB 1.534 31.160 29.700 -0.122 0.000 1.151 38 E HN 0.487 nan 8.360 nan 0.000 0.398 39 Y N -0.174 120.182 120.300 0.094 0.000 2.677 39 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 39 Y C -0.613 175.366 175.900 0.131 0.000 1.154 39 Y CA -1.399 56.756 58.100 0.092 0.000 1.070 39 Y CB 1.895 40.395 38.460 0.067 0.000 1.294 39 Y HN 0.720 nan 8.280 nan 0.000 0.475 40 A N 0.820 123.846 122.820 0.343 0.000 2.276 40 A HA 0.787 5.106 4.320 -0.001 0.000 0.316 40 A C -0.740 177.031 177.584 0.313 0.000 1.229 40 A CA -0.357 51.850 52.037 0.284 0.000 0.851 40 A CB -0.111 19.034 19.000 0.242 0.000 1.165 40 A HN 0.823 nan 8.150 nan 0.000 0.513 41 A N 3.119 126.088 122.820 0.247 0.000 2.253 41 A HA 0.507 4.826 4.320 -0.001 0.000 0.316 41 A C 0.220 177.923 177.584 0.197 0.000 1.327 41 A CA -0.565 51.596 52.037 0.207 0.000 0.917 41 A CB 0.103 19.222 19.000 0.199 0.000 1.162 41 A HN 0.794 nan 8.150 nan 0.000 0.535 42 K N 3.628 124.183 120.400 0.259 0.000 2.338 42 K HA 0.375 4.694 4.320 -0.001 0.000 0.290 42 K C -1.078 175.558 176.600 0.061 0.000 1.069 42 K CA 0.060 56.462 56.287 0.191 0.000 0.941 42 K CB 0.051 32.744 32.500 0.323 0.000 1.023 42 K HN 0.670 nan 8.250 nan 0.000 0.477 43 I N 6.771 127.331 120.570 -0.017 0.000 2.354 43 I HA 0.235 4.405 4.170 -0.001 0.000 0.286 43 I C -0.621 175.432 176.117 -0.107 0.000 1.007 43 I CA -0.809 60.384 61.300 -0.178 0.000 1.167 43 I CB 1.114 39.019 38.000 -0.159 0.000 1.320 43 I HN 0.438 nan 8.210 nan 0.000 0.458 44 I N 5.982 126.470 120.570 -0.136 0.000 2.354 44 I HA 0.237 4.406 4.170 -0.001 0.000 0.292 44 I C 0.368 176.394 176.117 -0.152 0.000 0.989 44 I CA -0.397 60.848 61.300 -0.092 0.000 1.188 44 I CB 0.962 38.925 38.000 -0.061 0.000 1.342 44 I HN 0.455 nan 8.210 nan 0.000 0.457 45 N N 4.268 122.857 118.700 -0.186 0.000 2.405 45 N HA 0.034 4.774 4.740 -0.001 0.000 0.260 45 N C 0.915 176.238 175.510 -0.312 0.000 1.152 45 N CA 0.074 52.882 53.050 -0.404 0.000 0.948 45 N CB 0.906 39.223 38.487 -0.284 0.000 1.111 45 N HN 0.739 nan 8.380 nan 0.000 0.485 46 T N 0.949 115.308 114.554 -0.325 0.000 3.113 46 T HA 0.052 4.402 4.350 -0.001 0.000 0.256 46 T C 1.377 175.954 174.700 -0.205 0.000 1.131 46 T CA 0.550 62.485 62.100 -0.275 0.000 1.074 46 T CB 0.213 68.983 68.868 -0.162 0.000 0.944 46 T HN 0.327 nan 8.240 nan 0.000 0.516 47 K N 1.988 122.288 120.400 -0.167 0.000 2.057 47 K HA 0.106 4.425 4.320 -0.001 0.000 0.206 47 K C 2.341 178.879 176.600 -0.102 0.000 1.050 47 K CA 1.391 57.617 56.287 -0.102 0.000 0.935 47 K CB -0.415 32.033 32.500 -0.086 0.000 0.715 47 K HN 0.447 nan 8.250 nan 0.000 0.439 48 K N 1.425 121.751 120.400 -0.124 0.000 2.743 48 K HA 0.132 4.451 4.320 -0.001 0.000 0.219 48 K C -0.104 176.426 176.600 -0.116 0.000 1.003 48 K CA 0.619 56.846 56.287 -0.099 0.000 1.156 48 K CB -1.094 31.353 32.500 -0.089 0.000 0.932 48 K HN 0.116 nan 8.250 nan 0.000 0.490 49 L N 0.754 121.889 121.223 -0.147 0.000 2.431 49 L HA 0.356 4.696 4.340 -0.001 0.000 0.266 49 L C 0.377 177.174 176.870 -0.121 0.000 0.978 49 L CA -1.176 53.555 54.840 -0.182 0.000 0.822 49 L CB 2.452 44.296 42.059 -0.358 0.000 1.310 49 L HN 0.336 nan 8.230 nan 0.000 0.409 50 S N 1.055 116.712 115.700 -0.072 0.000 2.634 50 S HA 0.379 4.849 4.470 -0.001 0.000 0.261 50 S C 1.275 175.895 174.600 0.033 0.000 1.271 50 S CA 0.006 58.198 58.200 -0.013 0.000 0.985 50 S CB 1.358 64.555 63.200 -0.006 0.000 0.968 50 S HN 0.727 nan 8.310 nan 0.000 0.568 51 A N 0.844 123.703 122.820 0.065 0.000 1.903 51 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 51 A C 2.281 179.906 177.584 0.069 0.000 1.191 51 A CA 1.985 54.073 52.037 0.086 0.000 0.638 51 A CB -0.961 18.065 19.000 0.042 0.000 0.823 51 A HN 0.881 nan 8.150 nan 0.000 0.451 52 R N -0.817 119.702 120.500 0.031 0.000 2.115 52 R HA -0.130 4.210 4.340 -0.001 0.000 0.230 52 R C 1.227 177.529 176.300 0.005 0.000 1.111 52 R CA 1.556 57.666 56.100 0.017 0.000 0.976 52 R CB -0.242 30.064 30.300 0.009 0.000 0.870 52 R HN 0.514 nan 8.270 nan 0.000 0.445 53 D N -0.633 119.756 120.400 -0.019 0.000 2.149 53 D HA -0.132 4.507 4.640 -0.001 0.000 0.201 53 D C 1.774 178.024 176.300 -0.083 0.000 0.972 53 D CA 0.869 54.830 54.000 -0.065 0.000 0.835 53 D CB -0.257 40.478 40.800 -0.109 0.000 0.966 53 D HN 0.325 nan 8.370 nan 0.000 0.476 54 H N 1.156 120.185 119.070 -0.069 0.000 2.319 54 H HA -0.067 4.488 4.556 -0.001 0.000 0.299 54 H C 2.129 177.402 175.328 -0.092 0.000 1.092 54 H CA 1.123 57.117 56.048 -0.090 0.000 1.302 54 H CB 0.157 29.877 29.762 -0.071 0.000 1.373 54 H HN 0.199 nan 8.280 nan 0.000 0.497 55 Q N 0.727 120.576 119.800 0.082 0.000 2.170 55 Q HA -0.106 4.234 4.340 -0.001 0.000 0.203 55 Q C 2.123 178.120 176.000 -0.006 0.000 0.976 55 Q CA 0.920 56.735 55.803 0.020 0.000 0.858 55 Q CB -0.075 28.672 28.738 0.015 0.000 0.907 55 Q HN 0.474 nan 8.270 nan 0.000 0.433 56 K N 0.196 120.587 120.400 -0.015 0.000 2.288 56 K HA 0.031 4.351 4.320 -0.001 0.000 0.201 56 K C 2.140 178.714 176.600 -0.042 0.000 1.048 56 K CA 0.275 56.544 56.287 -0.029 0.000 0.956 56 K CB 0.082 32.561 32.500 -0.035 0.000 0.746 56 K HN 0.116 nan 8.250 nan 0.000 0.461 57 L N 1.017 122.199 121.223 -0.069 0.000 2.093 57 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 57 L C 2.004 178.812 176.870 -0.103 0.000 1.085 57 L CA 1.427 56.197 54.840 -0.117 0.000 0.755 57 L CB -0.216 41.697 42.059 -0.244 0.000 0.904 57 L HN 0.265 nan 8.230 nan 0.000 0.435 58 E N -0.455 119.698 120.200 -0.079 0.000 2.150 58 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 58 E C 2.193 178.780 176.600 -0.021 0.000 0.985 58 E CA 0.807 57.179 56.400 -0.046 0.000 0.814 58 E CB -0.043 29.637 29.700 -0.034 0.000 0.752 58 E HN 0.348 nan 8.360 nan 0.000 0.466 59 R N 1.416 121.904 120.500 -0.020 0.000 2.075 59 R HA -0.165 4.175 4.340 -0.001 0.000 0.232 59 R C 2.203 178.502 176.300 -0.001 0.000 1.126 59 R CA 1.537 57.630 56.100 -0.013 0.000 0.963 59 R CB -0.040 30.250 30.300 -0.017 0.000 0.858 59 R HN 0.115 nan 8.270 nan 0.000 0.435 60 E N 0.036 120.240 120.200 0.006 0.000 2.058 60 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 60 E C 1.802 178.436 176.600 0.056 0.000 0.997 60 E CA 1.411 57.838 56.400 0.045 0.000 0.801 60 E CB -0.158 29.577 29.700 0.058 0.000 0.746 60 E HN 0.493 nan 8.360 nan 0.000 0.450 61 A N 1.382 124.225 122.820 0.040 0.000 1.908 61 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 61 A C 2.201 179.792 177.584 0.011 0.000 1.181 61 A CA 1.724 53.782 52.037 0.036 0.000 0.627 61 A CB -0.613 18.418 19.000 0.052 0.000 0.818 61 A HN 0.246 nan 8.150 nan 0.000 0.445 62 R N -0.370 120.133 120.500 0.005 0.000 2.070 62 R HA -0.094 4.246 4.340 -0.001 0.000 0.233 62 R C 2.036 178.328 176.300 -0.013 0.000 1.137 62 R CA 1.802 57.899 56.100 -0.005 0.000 0.945 62 R CB -0.424 29.872 30.300 -0.007 0.000 0.845 62 R HN 0.548 nan 8.270 nan 0.000 0.430 63 I N 0.238 120.798 120.570 -0.016 0.000 2.127 63 I HA -0.413 3.757 4.170 -0.001 0.000 0.241 63 I C 2.429 178.496 176.117 -0.084 0.000 1.075 63 I CA 1.430 62.706 61.300 -0.041 0.000 1.334 63 I CB -0.298 37.690 38.000 -0.020 0.000 1.040 63 I HN 0.394 nan 8.210 nan 0.000 0.405 64 C N 0.202 119.466 119.300 -0.060 0.000 2.410 64 C HA -0.127 4.332 4.460 -0.001 0.000 0.281 64 C C 2.832 177.812 174.990 -0.017 0.000 1.318 64 C CA 0.671 59.659 59.018 -0.050 0.000 1.776 64 C CB -1.438 26.367 27.740 0.109 0.000 1.942 64 C HN 0.402 nan 8.230 nan 0.000 0.508 65 R N 0.040 120.530 120.500 -0.016 0.000 2.093 65 R HA 0.047 4.387 4.340 -0.001 0.000 0.224 65 R C 2.192 178.498 176.300 0.010 0.000 1.101 65 R CA 0.799 56.896 56.100 -0.004 0.000 0.979 65 R CB -0.315 29.979 30.300 -0.011 0.000 0.877 65 R HN 0.518 nan 8.270 nan 0.000 0.441 66 L N 1.083 122.305 121.223 -0.003 0.000 2.081 66 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 66 L C 0.573 177.479 176.870 0.060 0.000 1.080 66 L CA 1.008 55.853 54.840 0.009 0.000 0.754 66 L CB -0.152 41.892 42.059 -0.025 0.000 0.893 66 L HN 0.149 nan 8.230 nan 0.000 0.433 67 L N 1.598 122.850 121.223 0.048 0.000 2.283 67 L HA 0.161 4.501 4.340 -0.001 0.000 0.287 67 L C -0.300 176.679 176.870 0.183 0.000 1.073 67 L CA -0.074 54.865 54.840 0.165 0.000 0.822 67 L CB 0.345 42.397 42.059 -0.012 0.000 1.186 67 L HN -0.037 nan 8.230 nan 0.000 0.436 68 K N 4.248 124.808 120.400 0.266 0.000 2.521 68 K HA 0.460 4.780 4.320 -0.001 0.000 0.248 68 K C -1.053 175.487 176.600 -0.099 0.000 0.978 68 K CA -0.432 55.904 56.287 0.082 0.000 0.947 68 K CB 1.528 34.076 32.500 0.081 0.000 1.165 68 K HN 0.496 nan 8.250 nan 0.000 0.445 69 H N 2.898 121.848 119.070 -0.199 0.000 3.079 69 H HA 0.204 4.760 4.556 -0.001 0.000 0.356 69 H C -2.169 173.096 175.328 -0.105 0.000 1.221 69 H CA -1.280 54.600 56.048 -0.281 0.000 1.185 69 H CB 2.666 32.157 29.762 -0.453 0.000 1.882 69 H HN 0.082 nan 8.280 nan 0.000 0.543 70 P HA -0.018 nan 4.420 nan 0.000 0.225 70 P C 0.074 177.402 177.300 0.047 0.000 1.148 70 P CA 1.015 64.043 63.100 -0.120 0.000 0.779 70 P CB 0.336 31.922 31.700 -0.190 0.000 0.780 71 N N -0.913 117.942 118.700 0.259 0.000 2.214 71 N HA 0.216 4.955 4.740 -0.001 0.000 0.214 71 N C 0.057 175.678 175.510 0.185 0.000 1.132 71 N CA -0.081 53.103 53.050 0.223 0.000 0.856 71 N CB 0.358 38.996 38.487 0.253 0.000 1.020 71 N HN 0.137 nan 8.380 nan 0.000 0.509 72 I N 0.799 121.485 120.570 0.194 0.000 2.498 72 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 72 I C -0.201 176.005 176.117 0.148 0.000 1.032 72 I CA -1.174 60.233 61.300 0.179 0.000 1.073 72 I CB 2.223 40.323 38.000 0.167 0.000 1.251 72 I HN -0.267 nan 8.210 nan 0.000 0.426 73 V N 5.745 125.750 119.914 0.151 0.000 2.740 73 V HA 0.122 4.241 4.120 -0.001 0.000 0.303 73 V C 0.510 176.741 176.094 0.229 0.000 1.054 73 V CA -0.000 62.395 62.300 0.158 0.000 1.106 73 V CB 0.816 32.699 31.823 0.100 0.000 0.957 73 V HN 0.688 nan 8.190 nan 0.000 0.486 74 R N 2.733 123.387 120.500 0.257 0.000 2.474 74 R HA 0.581 4.921 4.340 -0.001 0.000 0.295 74 R C -0.825 175.665 176.300 0.318 0.000 0.980 74 R CA -0.833 55.414 56.100 0.245 0.000 0.934 74 R CB 1.260 31.662 30.300 0.170 0.000 1.101 74 R HN 0.625 nan 8.270 nan 0.000 0.469 75 L N 3.042 124.371 121.223 0.176 0.000 2.305 75 L HA 0.231 4.571 4.340 -0.001 0.000 0.281 75 L C 0.334 177.194 176.870 -0.017 0.000 1.085 75 L CA 0.396 55.181 54.840 -0.090 0.000 0.813 75 L CB 1.125 43.049 42.059 -0.225 0.000 1.157 75 L HN 0.847 nan 8.230 nan 0.000 0.436 76 H N 1.577 120.542 119.070 -0.176 0.000 2.788 76 H HA 0.381 4.937 4.556 -0.001 0.000 0.262 76 H C -0.645 174.587 175.328 -0.159 0.000 0.968 76 H CA 0.141 56.111 56.048 -0.131 0.000 1.218 76 H CB 0.622 30.281 29.762 -0.172 0.000 1.443 76 H HN 0.675 nan 8.280 nan 0.000 0.478 77 D N -0.675 119.585 120.400 -0.234 0.000 2.663 77 D HA 0.234 4.874 4.640 -0.001 0.000 0.233 77 D C -1.621 174.583 176.300 -0.160 0.000 1.240 77 D CA -0.404 53.470 54.000 -0.210 0.000 0.774 77 D CB 2.215 42.926 40.800 -0.149 0.000 1.443 77 D HN 0.054 nan 8.370 nan 0.000 0.441 78 S N 1.879 117.528 115.700 -0.084 0.000 2.779 78 S HA 0.716 5.186 4.470 -0.001 0.000 0.293 78 S C -1.270 173.305 174.600 -0.041 0.000 1.150 78 S CA -0.534 57.630 58.200 -0.060 0.000 1.057 78 S CB 0.122 63.356 63.200 0.057 0.000 1.021 78 S HN 0.333 nan 8.310 nan 0.000 0.485 79 I N 4.130 124.605 120.570 -0.158 0.000 2.447 79 I HA 0.387 4.557 4.170 -0.001 0.000 0.287 79 I C -0.101 175.955 176.117 -0.101 0.000 1.023 79 I CA -0.472 60.842 61.300 0.023 0.000 1.083 79 I CB 2.258 40.406 38.000 0.246 0.000 1.245 79 I HN 0.638 nan 8.210 nan 0.000 0.434 80 S N 5.369 121.127 115.700 0.096 0.000 2.475 80 S HA 0.621 5.091 4.470 -0.001 0.000 0.298 80 S C -0.565 174.177 174.600 0.238 0.000 1.119 80 S CA -0.589 57.760 58.200 0.247 0.000 1.085 80 S CB 1.928 65.390 63.200 0.437 0.000 1.028 80 S HN 0.628 nan 8.310 nan 0.000 0.489 81 E N 1.140 121.508 120.200 0.280 0.000 2.450 81 E HA 0.480 4.830 4.350 -0.001 0.000 0.248 81 E C 1.632 178.354 176.600 0.202 0.000 0.930 81 E CA -0.385 56.177 56.400 0.271 0.000 0.854 81 E CB 0.614 30.551 29.700 0.394 0.000 1.355 81 E HN 0.771 nan 8.360 nan 0.000 0.402 82 E N 0.115 120.424 120.200 0.181 0.000 2.041 82 E HA -0.225 4.125 4.350 -0.001 0.000 0.227 82 E C 1.673 178.348 176.600 0.126 0.000 1.039 82 E CA 2.115 58.597 56.400 0.138 0.000 0.904 82 E CB -1.550 28.229 29.700 0.132 0.000 0.808 82 E HN 0.622 nan 8.360 nan 0.000 0.510 83 G N -1.409 107.484 108.800 0.155 0.000 2.939 83 G HA2 0.197 4.157 3.960 -0.001 0.000 0.210 83 G HA3 0.197 4.157 3.960 -0.001 0.000 0.210 83 G C 0.677 175.435 174.900 -0.237 0.000 1.160 83 G CA 0.519 45.620 45.100 0.001 0.000 0.770 83 G HN 0.573 nan 8.290 nan 0.000 0.543 84 H N -1.461 117.600 119.070 -0.014 0.000 2.865 84 H HA 0.440 4.996 4.556 -0.001 0.000 0.372 84 H C -1.402 173.819 175.328 -0.178 0.000 1.173 84 H CA -0.638 55.296 56.048 -0.190 0.000 1.147 84 H CB 2.402 31.926 29.762 -0.397 0.000 1.805 84 H HN 0.170 nan 8.280 nan 0.000 0.553 85 H N 0.472 119.352 119.070 -0.317 0.000 2.600 85 H HA 0.330 4.886 4.556 -0.001 0.000 0.357 85 H C -1.520 173.514 175.328 -0.490 0.000 1.106 85 H CA -0.399 55.503 56.048 -0.244 0.000 1.193 85 H CB 0.838 30.543 29.762 -0.095 0.000 1.594 85 H HN 0.403 nan 8.280 nan 0.000 0.526 86 Y N 4.691 124.652 120.300 -0.564 0.000 2.326 86 Y HA 0.347 4.897 4.550 -0.001 0.000 0.331 86 Y C -0.710 174.970 175.900 -0.368 0.000 0.962 86 Y CA -0.830 57.002 58.100 -0.446 0.000 1.167 86 Y CB 1.224 39.279 38.460 -0.675 0.000 1.148 86 Y HN 0.354 nan 8.280 nan 0.000 0.463 87 L N 5.377 126.570 121.223 -0.051 0.000 2.280 87 L HA 0.473 4.813 4.340 -0.001 0.000 0.287 87 L C -0.828 175.914 176.870 -0.214 0.000 1.023 87 L CA -0.637 54.117 54.840 -0.142 0.000 0.819 87 L CB 0.863 42.919 42.059 -0.005 0.000 1.212 87 L HN 0.513 nan 8.230 nan 0.000 0.420 88 I N 3.882 124.243 120.570 -0.348 0.000 2.330 88 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 88 I C -0.146 175.811 176.117 -0.268 0.000 1.001 88 I CA -0.156 61.011 61.300 -0.221 0.000 1.193 88 I CB 0.627 38.445 38.000 -0.304 0.000 1.345 88 I HN 0.345 nan 8.210 nan 0.000 0.461 89 F N 2.792 122.818 119.950 0.127 0.000 2.613 89 F HA 0.403 4.929 4.527 -0.000 0.000 0.342 89 F C 0.830 176.795 175.800 0.275 0.000 1.066 89 F CA -1.014 57.091 58.000 0.175 0.000 1.002 89 F CB 0.640 39.726 39.000 0.143 0.000 1.319 89 F HN 0.316 nan 8.300 nan 0.000 0.495 90 D N 1.504 122.176 120.400 0.454 0.000 2.525 90 D HA 0.050 4.689 4.640 -0.001 0.000 0.235 90 D C -0.401 176.045 176.300 0.243 0.000 1.137 90 D CA 0.197 54.383 54.000 0.309 0.000 0.868 90 D CB 0.682 41.609 40.800 0.212 0.000 1.180 90 D HN 0.170 nan 8.370 nan 0.000 0.465 91 L N 3.901 125.207 121.223 0.137 0.000 2.278 91 L HA 0.181 4.521 4.340 -0.001 0.000 0.287 91 L C -0.414 176.484 176.870 0.048 0.000 1.072 91 L CA -0.486 54.404 54.840 0.084 0.000 0.819 91 L CB 0.797 42.872 42.059 0.028 0.000 1.176 91 L HN 0.180 nan 8.230 nan 0.000 0.435 92 V N 2.095 122.040 119.914 0.051 0.000 2.472 92 V HA 0.660 4.780 4.120 -0.001 0.000 0.290 92 V C 0.627 176.735 176.094 0.023 0.000 1.037 92 V CA 0.269 62.588 62.300 0.032 0.000 0.908 92 V CB 1.059 32.902 31.823 0.034 0.000 0.985 92 V HN 0.870 nan 8.190 nan 0.000 0.454 93 T N -0.180 114.381 114.554 0.013 0.000 3.132 93 T HA 0.323 4.673 4.350 -0.001 0.000 0.274 93 T C 1.179 175.884 174.700 0.010 0.000 1.011 93 T CA 0.583 62.688 62.100 0.009 0.000 0.899 93 T CB 0.271 69.137 68.868 -0.003 0.000 1.089 93 T HN 1.066 nan 8.240 nan 0.000 0.543 94 G N 0.401 109.209 108.800 0.013 0.000 3.126 94 G HA2 0.536 4.496 3.960 -0.001 0.000 0.224 94 G HA3 0.536 4.496 3.960 -0.001 0.000 0.224 94 G C 0.971 175.883 174.900 0.021 0.000 1.142 94 G CA 0.075 45.184 45.100 0.015 0.000 0.759 94 G HN 1.000 nan 8.290 nan 0.000 0.550 95 G N 0.294 109.106 108.800 0.020 0.000 2.698 95 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.233 95 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.233 95 G C -0.259 174.658 174.900 0.029 0.000 1.352 95 G CA -0.370 44.743 45.100 0.023 0.000 0.879 95 G HN 0.452 nan 8.290 nan 0.000 0.567 96 E N -0.151 120.071 120.200 0.036 0.000 2.384 96 E HA 0.241 4.591 4.350 -0.001 0.000 0.266 96 E C 1.606 178.263 176.600 0.095 0.000 1.012 96 E CA -0.029 56.403 56.400 0.053 0.000 0.901 96 E CB 1.100 30.834 29.700 0.056 0.000 0.967 96 E HN 0.615 nan 8.360 nan 0.000 0.435 97 L N 4.155 125.454 121.223 0.126 0.000 2.013 97 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 97 L C 1.630 178.631 176.870 0.219 0.000 1.073 97 L CA 1.883 56.820 54.840 0.162 0.000 0.753 97 L CB -0.371 41.807 42.059 0.198 0.000 0.890 97 L HN 0.579 nan 8.230 nan 0.000 0.432 98 F N 0.551 120.502 119.950 0.001 0.000 2.161 98 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 98 F C 2.572 178.368 175.800 -0.007 0.000 1.089 98 F CA 1.506 59.508 58.000 0.004 0.000 1.282 98 F CB -0.697 38.353 39.000 0.083 0.000 1.010 98 F HN 0.257 nan 8.300 nan 0.000 0.485 99 E N -0.392 119.920 120.200 0.186 0.000 2.107 99 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 99 E C 1.729 178.355 176.600 0.044 0.000 0.982 99 E CA 1.278 57.735 56.400 0.095 0.000 0.809 99 E CB -0.470 29.276 29.700 0.077 0.000 0.756 99 E HN 0.434 nan 8.360 nan 0.000 0.459 100 D N 0.946 121.371 120.400 0.042 0.000 2.117 100 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 100 D C 1.998 178.284 176.300 -0.024 0.000 0.987 100 D CA 0.791 54.801 54.000 0.017 0.000 0.829 100 D CB -0.048 40.769 40.800 0.028 0.000 0.961 100 D HN 0.050 nan 8.370 nan 0.000 0.460 101 I N 0.235 120.754 120.570 -0.086 0.000 2.264 101 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 101 I C 2.377 178.367 176.117 -0.210 0.000 1.111 101 I CA 1.040 62.196 61.300 -0.240 0.000 1.382 101 I CB -0.284 37.385 38.000 -0.552 0.000 1.060 101 I HN 0.122 nan 8.210 nan 0.000 0.418 102 V N -1.295 118.536 119.914 -0.139 0.000 2.970 102 V HA 0.016 4.135 4.120 -0.001 0.000 0.260 102 V C 2.072 178.145 176.094 -0.034 0.000 1.100 102 V CA 1.401 63.648 62.300 -0.089 0.000 1.122 102 V CB -0.945 30.851 31.823 -0.045 0.000 0.721 102 V HN 0.321 nan 8.190 nan 0.000 0.483 103 A N 0.002 122.812 122.820 -0.017 0.000 2.307 103 A HA 0.337 4.657 4.320 -0.001 0.000 0.218 103 A C 1.216 178.810 177.584 0.018 0.000 1.228 103 A CA -0.293 51.747 52.037 0.005 0.000 0.857 103 A CB -0.306 18.700 19.000 0.010 0.000 0.897 103 A HN 0.620 nan 8.150 nan 0.000 0.495 104 R N 0.263 120.777 120.500 0.025 0.000 2.500 104 R HA 0.295 4.635 4.340 -0.001 0.000 0.277 104 R C 0.505 176.854 176.300 0.082 0.000 1.026 104 R CA -0.031 56.109 56.100 0.066 0.000 1.058 104 R CB 0.683 31.048 30.300 0.109 0.000 1.078 104 R HN 0.571 nan 8.270 nan 0.000 0.509 105 E N 0.972 121.217 120.200 0.076 0.000 2.442 105 E HA -0.064 4.286 4.350 -0.001 0.000 0.195 105 E C -0.331 176.243 176.600 -0.042 0.000 1.030 105 E CA 0.612 57.025 56.400 0.022 0.000 0.869 105 E CB 0.376 30.081 29.700 0.008 0.000 0.857 105 E HN 0.462 nan 8.360 nan 0.000 0.505 106 Y N 0.037 120.319 120.300 -0.029 0.000 2.396 106 Y HA 0.388 4.938 4.550 -0.001 0.000 0.332 106 Y C -1.873 174.192 175.900 0.274 0.000 1.034 106 Y CA -1.367 56.729 58.100 -0.006 0.000 1.057 106 Y CB 1.980 40.398 38.460 -0.070 0.000 1.220 106 Y HN 0.012 nan 8.280 nan 0.000 0.440 107 Y N 5.202 125.659 120.300 0.263 0.000 2.323 107 Y HA 0.570 5.120 4.550 -0.000 0.000 0.322 107 Y C -1.287 174.611 175.900 -0.002 0.000 1.133 107 Y CA -0.564 57.613 58.100 0.128 0.000 1.093 107 Y CB 1.290 39.766 38.460 0.025 0.000 1.203 107 Y HN 0.595 nan 8.280 nan 0.000 0.427 108 S N 2.760 118.141 115.700 -0.532 0.000 2.740 108 S HA 0.445 4.914 4.470 -0.001 0.000 0.300 108 S C 0.481 174.788 174.600 -0.490 0.000 1.147 108 S CA -0.713 57.250 58.200 -0.395 0.000 0.871 108 S CB 1.914 65.082 63.200 -0.054 0.000 1.173 108 S HN 0.748 nan 8.310 nan 0.000 0.510 109 E N 0.406 120.473 120.200 -0.222 0.000 2.130 109 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 109 E C 2.233 178.763 176.600 -0.117 0.000 0.998 109 E CA 1.452 57.845 56.400 -0.012 0.000 0.806 109 E CB -0.475 29.348 29.700 0.204 0.000 0.738 109 E HN 0.720 nan 8.360 nan 0.000 0.459 110 A N 1.625 124.344 122.820 -0.168 0.000 1.940 110 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 110 A C 1.750 179.228 177.584 -0.177 0.000 1.176 110 A CA 1.785 53.690 52.037 -0.220 0.000 0.631 110 A CB -0.330 18.584 19.000 -0.143 0.000 0.814 110 A HN 0.161 nan 8.150 nan 0.000 0.446 111 D N 0.130 120.434 120.400 -0.160 0.000 2.097 111 D HA -0.060 4.580 4.640 -0.001 0.000 0.197 111 D C 2.310 178.595 176.300 -0.025 0.000 0.984 111 D CA 1.461 55.418 54.000 -0.072 0.000 0.826 111 D CB -0.490 40.261 40.800 -0.082 0.000 0.973 111 D HN 0.424 nan 8.370 nan 0.000 0.460 112 A N 0.933 123.693 122.820 -0.100 0.000 1.917 112 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 112 A C 2.376 180.024 177.584 0.108 0.000 1.182 112 A CA 2.343 54.440 52.037 0.101 0.000 0.633 112 A CB -0.781 18.329 19.000 0.183 0.000 0.819 112 A HN 0.242 nan 8.150 nan 0.000 0.448 113 S N -1.645 113.943 115.700 -0.186 0.000 2.368 113 S HA -0.234 4.236 4.470 -0.001 0.000 0.225 113 S C 1.968 176.486 174.600 -0.136 0.000 1.030 113 S CA 1.594 59.470 58.200 -0.541 0.000 0.999 113 S CB -0.591 61.799 63.200 -1.349 0.000 0.844 113 S HN 0.790 nan 8.310 nan 0.000 0.459 114 H N -0.690 118.268 119.070 -0.186 0.000 2.357 114 H HA -0.088 4.467 4.556 -0.000 0.000 0.301 114 H C 2.280 177.598 175.328 -0.017 0.000 1.082 114 H CA 1.522 57.514 56.048 -0.094 0.000 1.342 114 H CB -0.158 29.555 29.762 -0.081 0.000 1.389 114 H HN 0.516 nan 8.280 nan 0.000 0.511 115 C N 0.915 120.227 119.300 0.020 0.000 2.413 115 C HA -0.162 4.298 4.460 -0.001 0.000 0.277 115 C C 2.806 177.829 174.990 0.056 0.000 1.228 115 C CA 0.452 59.474 59.018 0.007 0.000 1.731 115 C CB -0.910 26.878 27.740 0.081 0.000 2.042 115 C HN 0.605 nan 8.230 nan 0.000 0.468 116 I N 0.857 121.493 120.570 0.110 0.000 2.286 116 I HA -0.208 3.962 4.170 -0.001 0.000 0.248 116 I C 2.644 178.826 176.117 0.107 0.000 1.115 116 I CA 1.508 62.888 61.300 0.134 0.000 1.392 116 I CB -1.430 36.706 38.000 0.226 0.000 1.065 116 I HN 0.575 nan 8.210 nan 0.000 0.418 117 Q N 0.658 120.519 119.800 0.103 0.000 2.084 117 Q HA -0.242 4.098 4.340 -0.001 0.000 0.202 117 Q C 2.167 178.223 176.000 0.093 0.000 0.978 117 Q CA 1.635 57.500 55.803 0.105 0.000 0.844 117 Q CB 0.100 28.914 28.738 0.126 0.000 0.898 117 Q HN 0.563 nan 8.270 nan 0.000 0.426 118 Q N -0.071 119.769 119.800 0.066 0.000 2.083 118 Q HA -0.112 4.228 4.340 -0.001 0.000 0.198 118 Q C 2.186 178.213 176.000 0.046 0.000 0.969 118 Q CA 1.262 57.095 55.803 0.050 0.000 0.838 118 Q CB -0.010 28.712 28.738 -0.027 0.000 0.900 118 Q HN 0.451 nan 8.270 nan 0.000 0.436 119 I N 0.784 121.371 120.570 0.029 0.000 2.163 119 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 119 I C 2.191 178.299 176.117 -0.015 0.000 1.085 119 I CA 1.207 62.509 61.300 0.004 0.000 1.347 119 I CB -0.251 37.757 38.000 0.013 0.000 1.044 119 I HN 0.197 nan 8.210 nan 0.000 0.408 120 L N 0.135 121.367 121.223 0.015 0.000 2.131 120 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 120 L C 2.472 179.334 176.870 -0.013 0.000 1.092 120 L CA 1.345 56.188 54.840 0.006 0.000 0.759 120 L CB -0.531 41.560 42.059 0.054 0.000 0.903 120 L HN 0.300 nan 8.230 nan 0.000 0.435 121 E N -0.037 120.171 120.200 0.014 0.000 2.106 121 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 121 E C 2.323 178.785 176.600 -0.231 0.000 0.984 121 E CA 1.013 57.423 56.400 0.017 0.000 0.806 121 E CB -0.084 29.718 29.700 0.170 0.000 0.750 121 E HN 0.497 nan 8.360 nan 0.000 0.458 122 A N 0.871 123.536 122.820 -0.258 0.000 1.877 122 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 122 A C 2.468 179.940 177.584 -0.186 0.000 1.186 122 A CA 1.293 53.123 52.037 -0.345 0.000 0.620 122 A CB -0.642 18.296 19.000 -0.104 0.000 0.822 122 A HN 0.121 nan 8.150 nan 0.000 0.443 123 V N -0.428 119.387 119.914 -0.166 0.000 2.379 123 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 123 V C 2.460 178.320 176.094 -0.390 0.000 1.044 123 V CA 1.717 63.850 62.300 -0.278 0.000 1.036 123 V CB -0.752 30.901 31.823 -0.284 0.000 0.664 123 V HN 0.564 nan 8.190 nan 0.000 0.453 124 L N 0.138 121.242 121.223 -0.198 0.000 2.013 124 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 124 L C 2.462 179.338 176.870 0.010 0.000 1.073 124 L CA 2.551 57.353 54.840 -0.062 0.000 0.753 124 L CB -0.912 41.162 42.059 0.026 0.000 0.890 124 L HN 0.515 nan 8.230 nan 0.000 0.432 125 H N -1.327 117.676 119.070 -0.112 0.000 2.319 125 H HA -0.206 4.350 4.556 -0.001 0.000 0.299 125 H C 2.335 177.660 175.328 -0.005 0.000 1.092 125 H CA 2.387 58.400 56.048 -0.059 0.000 1.302 125 H CB -0.605 29.049 29.762 -0.180 0.000 1.373 125 H HN 0.495 nan 8.280 nan 0.000 0.497 126 C N 0.152 119.440 119.300 -0.020 0.000 2.393 126 C HA -0.185 4.275 4.460 -0.001 0.000 0.276 126 C C 2.573 177.624 174.990 0.103 0.000 1.215 126 C CA 1.493 60.529 59.018 0.030 0.000 1.743 126 C CB -1.270 26.568 27.740 0.164 0.000 2.044 126 C HN 0.729 nan 8.230 nan 0.000 0.464 127 H N -0.275 118.802 119.070 0.012 0.000 2.387 127 H HA -0.174 4.382 4.556 -0.001 0.000 0.299 127 H C 2.395 177.717 175.328 -0.010 0.000 1.090 127 H CA 1.246 57.303 56.048 0.015 0.000 1.332 127 H CB -0.120 29.668 29.762 0.043 0.000 1.386 127 H HN 0.646 nan 8.280 nan 0.000 0.516 128 Q N -0.124 119.728 119.800 0.088 0.000 2.167 128 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 128 Q C 1.663 177.644 176.000 -0.032 0.000 0.970 128 Q CA 0.712 56.530 55.803 0.025 0.000 0.855 128 Q CB 0.218 28.966 28.738 0.017 0.000 0.911 128 Q HN 0.425 nan 8.270 nan 0.000 0.438 129 M N -0.980 118.559 119.600 -0.101 0.000 2.618 129 M HA 0.130 4.610 4.480 -0.001 0.000 0.240 129 M C 0.808 177.083 176.300 -0.043 0.000 1.123 129 M CA 0.684 55.920 55.300 -0.107 0.000 1.060 129 M CB -0.192 32.283 32.600 -0.207 0.000 1.535 129 M HN 0.351 nan 8.290 nan 0.000 0.507 130 G N 1.210 110.005 108.800 -0.007 0.000 2.182 130 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.248 130 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.248 130 G C -0.238 174.657 174.900 -0.008 0.000 1.042 130 G CA -0.018 45.079 45.100 -0.005 0.000 0.775 130 G HN 0.352 nan 8.290 nan 0.000 0.501 131 V N 0.035 119.972 119.914 0.039 0.000 2.487 131 V HA 0.650 4.769 4.120 -0.001 0.000 0.298 131 V C 0.201 176.393 176.094 0.163 0.000 1.028 131 V CA -0.851 61.488 62.300 0.065 0.000 0.860 131 V CB 2.095 33.966 31.823 0.080 0.000 0.991 131 V HN 0.300 nan 8.190 nan 0.000 0.427 132 V N 4.101 124.064 119.914 0.082 0.000 2.417 132 V HA 0.330 4.449 4.120 -0.001 0.000 0.291 132 V C 0.973 177.143 176.094 0.127 0.000 1.024 132 V CA -0.406 61.973 62.300 0.131 0.000 0.861 132 V CB 1.361 33.175 31.823 -0.015 0.000 0.985 132 V HN 0.984 nan 8.190 nan 0.000 0.436 133 H N 4.918 124.043 119.070 0.092 0.000 2.333 133 H HA 0.010 4.565 4.556 -0.000 0.000 0.302 133 H C 1.550 176.832 175.328 -0.077 0.000 1.075 133 H CA 1.975 58.000 56.048 -0.039 0.000 1.348 133 H CB 0.370 30.022 29.762 -0.183 0.000 1.393 133 H HN 0.718 nan 8.280 nan 0.000 0.509 134 R N -0.772 119.783 120.500 0.093 0.000 3.785 134 R HA -0.185 4.155 4.340 -0.001 0.000 0.476 134 R C -0.356 175.954 176.300 0.017 0.000 0.905 134 R CA 1.356 57.467 56.100 0.018 0.000 1.412 134 R CB -1.454 28.814 30.300 -0.053 0.000 2.077 134 R HN 0.362 nan 8.270 nan 0.000 0.504 135 D N 0.304 120.797 120.400 0.155 0.000 2.865 135 D HA 0.245 4.884 4.640 -0.001 0.000 0.347 135 D C -0.478 175.869 176.300 0.078 0.000 1.498 135 D CA -0.164 53.884 54.000 0.081 0.000 0.787 135 D CB 0.354 41.129 40.800 -0.042 0.000 1.190 135 D HN 0.089 nan 8.370 nan 0.000 0.445 136 L N 1.912 123.119 121.223 -0.027 0.000 2.462 136 L HA 0.218 4.557 4.340 -0.001 0.000 0.272 136 L C 0.602 177.223 176.870 -0.415 0.000 1.166 136 L CA 0.618 55.265 54.840 -0.322 0.000 0.880 136 L CB 0.285 42.179 42.059 -0.274 0.000 1.142 136 L HN 0.136 nan 8.230 nan 0.000 0.473 137 K N 2.354 122.440 120.400 -0.523 0.000 2.615 137 K HA 0.409 4.728 4.320 -0.001 0.000 0.291 137 K C -2.780 173.487 176.600 -0.555 0.000 1.017 137 K CA -1.563 54.226 56.287 -0.830 0.000 0.882 137 K CB 1.219 33.148 32.500 -0.952 0.000 1.522 137 K HN -0.097 nan 8.250 nan 0.000 0.412 138 P HA -0.214 nan 4.420 nan 0.000 0.217 138 P C 0.436 177.471 177.300 -0.442 0.000 1.151 138 P CA 1.579 64.221 63.100 -0.764 0.000 0.849 138 P CB 0.140 31.291 31.700 -0.916 0.000 0.787 139 E N -0.819 119.196 120.200 -0.309 0.000 2.160 139 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 139 E C 1.254 177.753 176.600 -0.169 0.000 0.991 139 E CA 1.280 57.565 56.400 -0.191 0.000 0.810 139 E CB -0.922 28.689 29.700 -0.148 0.000 0.742 139 E HN 0.450 nan 8.360 nan 0.000 0.466 140 N N -0.547 118.026 118.700 -0.212 0.000 2.398 140 N HA 0.084 4.824 4.740 -0.001 0.000 0.188 140 N C -0.509 174.906 175.510 -0.158 0.000 1.122 140 N CA 0.139 53.075 53.050 -0.191 0.000 0.866 140 N CB 0.356 38.674 38.487 -0.282 0.000 0.970 140 N HN 0.051 nan 8.380 nan 0.000 0.462 141 L N 1.818 122.953 121.223 -0.147 0.000 2.314 141 L HA 0.402 4.741 4.340 -0.001 0.000 0.275 141 L C -0.568 176.289 176.870 -0.022 0.000 1.068 141 L CA -0.315 54.480 54.840 -0.075 0.000 0.894 141 L CB 0.307 42.337 42.059 -0.049 0.000 1.275 141 L HN -0.018 nan 8.230 nan 0.000 0.432 142 L N 2.892 124.106 121.223 -0.014 0.000 2.365 142 L HA 0.600 4.940 4.340 -0.001 0.000 0.267 142 L C -0.243 176.638 176.870 0.018 0.000 1.033 142 L CA -0.830 54.013 54.840 0.004 0.000 0.802 142 L CB 1.912 43.968 42.059 -0.005 0.000 1.267 142 L HN 0.404 nan 8.230 nan 0.000 0.457 143 L N 0.414 121.650 121.223 0.021 0.000 2.329 143 L HA 0.404 4.744 4.340 -0.001 0.000 0.279 143 L C 1.004 177.884 176.870 0.017 0.000 1.014 143 L CA -0.363 54.489 54.840 0.019 0.000 0.814 143 L CB 1.892 43.964 42.059 0.022 0.000 1.257 143 L HN 0.818 nan 8.230 nan 0.000 0.424 144 A N 2.369 125.197 122.820 0.014 0.000 1.917 144 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 144 A C 0.981 178.571 177.584 0.011 0.000 1.182 144 A CA 1.919 53.965 52.037 0.015 0.000 0.633 144 A CB -0.249 18.758 19.000 0.012 0.000 0.819 144 A HN 0.780 nan 8.150 nan 0.000 0.448 145 S N -3.974 111.730 115.700 0.008 0.000 2.672 145 S HA 0.485 4.955 4.470 -0.001 0.000 0.271 145 S C 0.052 174.655 174.600 0.006 0.000 1.171 145 S CA -0.524 57.679 58.200 0.004 0.000 0.817 145 S CB 0.849 64.048 63.200 -0.001 0.000 1.150 145 S HN 0.043 nan 8.310 nan 0.000 0.478 146 K N 0.251 120.653 120.400 0.003 0.000 2.366 146 K HA 0.248 4.567 4.320 -0.001 0.000 0.198 146 K C 0.538 177.141 176.600 0.005 0.000 1.044 146 K CA 0.246 56.536 56.287 0.005 0.000 0.973 146 K CB -0.660 31.841 32.500 0.002 0.000 0.767 146 K HN 0.555 nan 8.250 nan 0.000 0.475 147 L N 2.143 123.367 121.223 0.002 0.000 2.506 147 L HA 0.002 4.342 4.340 -0.001 0.000 0.281 147 L C 1.007 177.880 176.870 0.006 0.000 1.228 147 L CA 0.030 54.871 54.840 0.002 0.000 0.850 147 L CB 0.045 42.104 42.059 -0.001 0.000 1.110 147 L HN 0.044 nan 8.230 nan 0.000 0.496 148 K N 1.724 122.128 120.400 0.007 0.000 2.436 148 K HA 0.056 4.376 4.320 -0.001 0.000 0.275 148 K C 0.990 177.597 176.600 0.013 0.000 0.999 148 K CA 0.828 57.122 56.287 0.012 0.000 0.980 148 K CB 0.375 32.880 32.500 0.009 0.000 0.919 148 K HN 0.840 nan 8.250 nan 0.000 0.484 149 G N 1.794 110.606 108.800 0.020 0.000 2.155 149 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.257 149 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.257 149 G C 0.206 175.112 174.900 0.009 0.000 0.983 149 G CA 0.385 45.499 45.100 0.024 0.000 0.676 149 G HN 0.945 nan 8.290 nan 0.000 0.528 150 A N -0.101 122.721 122.820 0.004 0.000 2.531 150 A HA 0.652 4.972 4.320 -0.001 0.000 0.236 150 A C 1.168 178.742 177.584 -0.017 0.000 1.062 150 A CA 1.068 53.104 52.037 -0.002 0.000 0.760 150 A CB 0.244 19.246 19.000 0.003 0.000 0.995 150 A HN 2.154 nan 8.150 nan 0.000 0.501 151 A N 2.096 124.907 122.820 -0.015 0.000 2.425 151 A HA 0.485 4.805 4.320 -0.001 0.000 0.249 151 A C 0.306 177.881 177.584 -0.015 0.000 1.084 151 A CA -0.327 51.694 52.037 -0.026 0.000 0.781 151 A CB -0.026 18.969 19.000 -0.009 0.000 1.019 151 A HN 1.133 nan 8.150 nan 0.000 0.490 152 V N 3.661 123.558 119.914 -0.028 0.000 2.572 152 V HA 0.159 4.279 4.120 -0.001 0.000 0.291 152 V C 0.426 176.531 176.094 0.018 0.000 1.039 152 V CA 0.292 62.590 62.300 -0.004 0.000 1.055 152 V CB 0.470 32.287 31.823 -0.011 0.000 0.969 152 V HN 0.807 nan 8.190 nan 0.000 0.482 153 K N 4.540 124.955 120.400 0.025 0.000 2.345 153 K HA 0.494 4.813 4.320 -0.001 0.000 0.255 153 K C -1.307 175.313 176.600 0.033 0.000 0.934 153 K CA -1.033 55.281 56.287 0.045 0.000 0.801 153 K CB 2.351 34.880 32.500 0.049 0.000 1.137 153 K HN 0.312 nan 8.250 nan 0.000 0.424 154 L N 2.284 123.545 121.223 0.062 0.000 2.360 154 L HA 0.262 4.602 4.340 -0.001 0.000 0.276 154 L C 0.081 177.031 176.870 0.134 0.000 1.121 154 L CA 0.461 55.332 54.840 0.051 0.000 0.845 154 L CB 0.811 42.933 42.059 0.105 0.000 1.143 154 L HN 0.763 nan 8.230 nan 0.000 0.452 155 A N 2.855 125.692 122.820 0.028 0.000 2.414 155 A HA 0.687 5.006 4.320 -0.001 0.000 0.306 155 A C -0.796 176.772 177.584 -0.026 0.000 1.054 155 A CA -0.481 51.558 52.037 0.002 0.000 0.724 155 A CB 1.040 19.989 19.000 -0.085 0.000 1.267 155 A HN 0.693 nan 8.150 nan 0.000 0.418 156 D N -0.327 120.071 120.400 -0.004 0.000 4.531 156 D HA -0.146 4.494 4.640 -0.001 0.000 0.229 156 D C -1.266 175.036 176.300 0.004 0.000 1.248 156 D CA 0.710 54.713 54.000 0.004 0.000 1.039 156 D CB -0.836 39.925 40.800 -0.065 0.000 0.609 156 D HN 0.439 nan 8.370 nan 0.000 0.283 157 F N 1.585 121.510 119.950 -0.041 0.000 2.908 157 F HA 0.385 4.912 4.527 -0.001 0.000 0.328 157 F C 1.934 177.639 175.800 -0.158 0.000 1.211 157 F CA 0.100 58.011 58.000 -0.148 0.000 1.291 157 F CB 0.898 39.888 39.000 -0.017 0.000 0.962 157 F HN 0.389 nan 8.300 nan 0.000 0.505 158 G N -0.004 108.770 108.800 -0.043 0.000 2.432 158 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.219 158 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.219 158 G C 1.387 176.232 174.900 -0.091 0.000 1.135 158 G CA 0.684 45.762 45.100 -0.038 0.000 0.767 158 G HN 0.413 nan 8.290 nan 0.000 0.550 159 L N 0.577 121.689 121.223 -0.186 0.000 2.667 159 L HA 0.418 4.758 4.340 -0.001 0.000 0.232 159 L C 1.474 178.228 176.870 -0.194 0.000 1.138 159 L CA -0.559 54.173 54.840 -0.179 0.000 0.921 159 L CB 0.277 42.224 42.059 -0.187 0.000 1.180 159 L HN 0.189 nan 8.230 nan 0.000 0.487 160 A N 1.453 124.159 122.820 -0.190 0.000 2.445 160 A HA 0.488 4.807 4.320 -0.001 0.000 0.242 160 A C -0.032 177.494 177.584 -0.097 0.000 1.075 160 A CA -0.087 51.881 52.037 -0.115 0.000 0.777 160 A CB 0.052 19.119 19.000 0.112 0.000 1.013 160 A HN 0.337 nan 8.150 nan 0.000 0.493 161 I N -1.661 118.820 120.570 -0.147 0.000 2.846 161 I HA 0.654 4.823 4.170 -0.001 0.000 0.307 161 I C -0.441 175.540 176.117 -0.227 0.000 1.053 161 I CA -0.874 60.275 61.300 -0.253 0.000 1.050 161 I CB 2.068 39.745 38.000 -0.539 0.000 1.239 161 I HN 0.600 nan 8.210 nan 0.000 0.439 162 E N 3.048 123.121 120.200 -0.212 0.000 2.174 162 E HA 0.479 4.829 4.350 -0.001 0.000 0.282 162 E C -0.702 175.794 176.600 -0.173 0.000 0.992 162 E CA -0.849 55.468 56.400 -0.138 0.000 0.803 162 E CB 2.230 31.892 29.700 -0.063 0.000 1.090 162 E HN 0.571 nan 8.360 nan 0.000 0.396 163 V N 0.269 120.110 119.914 -0.121 0.000 2.732 163 V HA 0.484 4.604 4.120 -0.001 0.000 0.310 163 V C -0.248 175.859 176.094 0.022 0.000 1.053 163 V CA -1.003 61.279 62.300 -0.031 0.000 0.957 163 V CB 1.848 33.641 31.823 -0.051 0.000 1.018 163 V HN 0.545 nan 8.190 nan 0.000 0.452 164 E N 2.386 122.625 120.200 0.065 0.000 2.014 164 E HA 0.563 4.913 4.350 -0.001 0.000 0.275 164 E C 0.726 177.346 176.600 0.034 0.000 0.997 164 E CA 0.943 57.369 56.400 0.043 0.000 0.804 164 E CB 0.375 30.103 29.700 0.048 0.000 1.090 164 E HN 1.502 nan 8.360 nan 0.000 0.401 165 G N 4.978 113.792 108.800 0.022 0.000 2.622 165 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.307 165 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.307 165 G C 0.347 175.259 174.900 0.019 0.000 1.226 165 G CA 0.526 45.638 45.100 0.020 0.000 0.997 165 G HN 0.566 nan 8.290 nan 0.000 0.551 166 E N 1.743 121.956 120.200 0.023 0.000 2.499 166 E HA 0.190 4.540 4.350 -0.001 0.000 0.199 166 E C 0.884 177.503 176.600 0.032 0.000 1.016 166 E CA 0.101 56.515 56.400 0.024 0.000 0.933 166 E CB 0.296 30.012 29.700 0.027 0.000 1.050 166 E HN 0.673 nan 8.360 nan 0.000 0.462 167 Q N 1.360 121.182 119.800 0.037 0.000 2.314 167 Q HA 0.122 4.462 4.340 -0.001 0.000 0.258 167 Q C 0.104 176.137 176.000 0.055 0.000 0.954 167 Q CA 0.074 55.898 55.803 0.034 0.000 0.890 167 Q CB 0.824 29.577 28.738 0.026 0.000 1.210 167 Q HN -0.015 nan 8.270 nan 0.000 0.410 168 Q N 0.769 120.586 119.800 0.028 0.000 2.214 168 Q HA 0.765 5.105 4.340 -0.001 0.000 0.251 168 Q C -0.946 174.984 176.000 -0.117 0.000 0.936 168 Q CA -0.469 55.345 55.803 0.019 0.000 0.894 168 Q CB 1.999 30.761 28.738 0.040 0.000 1.252 168 Q HN 0.703 nan 8.270 nan 0.000 0.448 169 A N 1.053 123.684 122.820 -0.316 0.000 2.612 169 A HA 0.418 4.737 4.320 -0.001 0.000 0.293 169 A C -1.964 175.208 177.584 -0.686 0.000 1.075 169 A CA -0.807 50.868 52.037 -0.603 0.000 0.680 169 A CB 1.122 19.506 19.000 -1.027 0.000 1.279 169 A HN 0.768 nan 8.150 nan 0.000 0.411 170 W N 3.356 124.302 121.300 -0.589 0.000 2.365 170 W HA 0.416 5.076 4.660 -0.001 0.000 0.371 170 W C -1.426 174.853 176.519 -0.399 0.000 1.006 170 W CA -0.371 56.758 57.345 -0.360 0.000 1.528 170 W CB 0.249 29.626 29.460 -0.138 0.000 1.497 170 W HN 0.594 nan 8.180 nan 0.000 0.367 171 F N 3.479 122.883 119.950 -0.909 0.000 2.797 171 F HA 0.268 4.794 4.527 -0.001 0.000 0.302 171 F C 1.466 176.894 175.800 -0.620 0.000 1.130 171 F CA 1.170 58.781 58.000 -0.647 0.000 1.387 171 F CB -0.280 38.393 39.000 -0.544 0.000 1.107 171 F HN 0.439 nan 8.300 nan 0.000 0.577 172 G N -0.149 108.030 108.800 -1.035 0.000 2.484 172 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.685 172 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.685 172 G C -1.387 173.258 174.900 -0.426 0.000 1.294 172 G CA -1.361 43.353 45.100 -0.643 0.000 0.879 172 G HN -0.106 nan 8.290 nan 0.000 0.646 173 F N 1.917 121.784 119.950 -0.138 0.000 2.439 173 F HA 0.659 5.186 4.527 -0.001 0.000 0.356 173 F C 0.615 176.394 175.800 -0.035 0.000 1.161 173 F CA 0.275 58.286 58.000 0.020 0.000 1.151 173 F CB 0.284 39.404 39.000 0.201 0.000 1.222 173 F HN 1.164 nan 8.300 nan 0.000 0.558 174 A N 3.818 126.432 122.820 -0.344 0.000 2.515 174 A HA 0.909 5.229 4.320 -0.001 0.000 0.298 174 A C -0.195 177.173 177.584 -0.359 0.000 1.059 174 A CA -0.038 51.821 52.037 -0.296 0.000 0.698 174 A CB 1.245 20.152 19.000 -0.155 0.000 1.289 174 A HN 1.583 nan 8.150 nan 0.000 0.404 175 G N -0.514 108.124 108.800 -0.270 0.000 2.315 175 G HA2 0.474 4.434 3.960 -0.001 0.000 0.296 175 G HA3 0.474 4.434 3.960 -0.001 0.000 0.296 175 G C -0.745 174.080 174.900 -0.125 0.000 1.289 175 G CA -0.084 44.903 45.100 -0.189 0.000 0.996 175 G HN 1.301 nan 8.290 nan 0.000 0.487 176 T N 2.502 117.051 114.554 -0.008 0.000 2.812 176 T HA 0.589 4.938 4.350 -0.001 0.000 0.282 176 T C -1.420 173.380 174.700 0.167 0.000 0.990 176 T CA -0.725 61.435 62.100 0.100 0.000 0.960 176 T CB 2.296 71.275 68.868 0.185 0.000 0.948 176 T HN 0.274 nan 8.240 nan 0.000 0.438 177 P HA -0.213 nan 4.420 nan 0.000 0.218 177 P C 1.735 179.140 177.300 0.175 0.000 1.165 177 P CA 1.445 64.677 63.100 0.219 0.000 0.922 177 P CB -0.041 31.763 31.700 0.174 0.000 0.794 178 G N -2.781 106.060 108.800 0.069 0.000 2.498 178 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 178 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 178 G C 0.639 175.400 174.900 -0.231 0.000 1.119 178 G CA 0.610 45.643 45.100 -0.113 0.000 0.766 178 G HN 0.330 nan 8.290 nan 0.000 0.552 179 Y N -0.509 119.920 120.300 0.214 0.000 2.481 179 Y HA 0.438 4.988 4.550 -0.001 0.000 0.247 179 Y C 1.150 177.174 175.900 0.206 0.000 1.151 179 Y CA -0.883 57.362 58.100 0.242 0.000 1.238 179 Y CB 0.264 38.815 38.460 0.152 0.000 1.179 179 Y HN -0.076 nan 8.280 nan 0.000 0.524 180 L N 1.705 123.014 121.223 0.145 0.000 2.453 180 L HA 0.074 4.414 4.340 -0.001 0.000 0.272 180 L C 0.835 177.535 176.870 -0.284 0.000 1.182 180 L CA -0.202 54.584 54.840 -0.090 0.000 0.858 180 L CB 0.591 42.518 42.059 -0.220 0.000 1.120 180 L HN 0.209 nan 8.230 nan 0.000 0.474 181 S N 2.740 118.173 115.700 -0.444 0.000 2.601 181 S HA 0.308 4.778 4.470 -0.001 0.000 0.271 181 S C -1.911 172.232 174.600 -0.762 0.000 1.305 181 S CA -1.280 56.387 58.200 -0.888 0.000 1.022 181 S CB 1.347 64.227 63.200 -0.533 0.000 0.940 181 S HN 0.392 nan 8.310 nan 0.000 0.525 182 P HA -0.182 nan 4.420 nan 0.000 0.215 182 P C 1.661 178.767 177.300 -0.323 0.000 1.153 182 P CA 1.413 64.173 63.100 -0.567 0.000 0.853 182 P CB -0.066 31.301 31.700 -0.555 0.000 0.788 183 E N -0.201 119.843 120.200 -0.260 0.000 2.153 183 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 183 E C 1.878 178.485 176.600 0.012 0.000 0.988 183 E CA 1.300 57.652 56.400 -0.079 0.000 0.811 183 E CB -1.438 28.272 29.700 0.017 0.000 0.746 183 E HN 0.109 nan 8.360 nan 0.000 0.466 184 V N 1.713 121.570 119.914 -0.096 0.000 2.379 184 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 184 V C 2.646 178.839 176.094 0.165 0.000 1.044 184 V CA 1.255 63.570 62.300 0.025 0.000 1.036 184 V CB -0.501 31.131 31.823 -0.318 0.000 0.664 184 V HN 0.164 nan 8.190 nan 0.000 0.453 185 L N -0.464 120.729 121.223 -0.050 0.000 2.093 185 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 185 L C 2.601 179.394 176.870 -0.129 0.000 1.085 185 L CA 1.438 56.217 54.840 -0.103 0.000 0.755 185 L CB -0.510 41.378 42.059 -0.285 0.000 0.904 185 L HN 0.215 nan 8.230 nan 0.000 0.435 186 R N 0.367 120.793 120.500 -0.124 0.000 2.307 186 R HA -0.097 4.243 4.340 -0.001 0.000 0.199 186 R C 0.764 176.952 176.300 -0.187 0.000 1.000 186 R CA 0.223 56.240 56.100 -0.137 0.000 1.023 186 R CB -0.081 30.152 30.300 -0.113 0.000 0.908 186 R HN 0.146 nan 8.270 nan 0.000 0.473 187 K N 1.028 121.309 120.400 -0.198 0.000 3.192 187 K HA -0.143 4.177 4.320 -0.001 0.000 0.278 187 K C -1.274 175.040 176.600 -0.476 0.000 1.164 187 K CA 0.724 56.646 56.287 -0.610 0.000 0.816 187 K CB -0.916 31.134 32.500 -0.750 0.000 1.256 187 K HN 0.081 nan 8.250 nan 0.000 0.497 188 D N 0.731 121.094 120.400 -0.061 0.000 2.312 188 D HA 0.263 4.903 4.640 -0.001 0.000 0.248 188 D C -2.376 174.104 176.300 0.301 0.000 1.086 188 D CA -1.734 52.294 54.000 0.046 0.000 0.948 188 D CB 0.838 41.669 40.800 0.052 0.000 1.162 188 D HN 0.017 nan 8.370 nan 0.000 0.446 189 P HA 0.073 nan 4.420 nan 0.000 0.266 189 P C -0.923 176.542 177.300 0.276 0.000 1.195 189 P CA 0.347 63.570 63.100 0.205 0.000 0.768 189 P CB 0.060 31.793 31.700 0.054 0.000 0.838 190 Y N 0.504 120.914 120.300 0.185 0.000 2.669 190 Y HA 0.893 5.442 4.550 -0.001 0.000 0.335 190 Y C 0.323 176.357 175.900 0.223 0.000 1.116 190 Y CA -0.828 57.375 58.100 0.172 0.000 1.081 190 Y CB 0.833 39.392 38.460 0.164 0.000 1.297 190 Y HN 0.588 nan 8.280 nan 0.000 0.484 191 G N 0.569 109.587 108.800 0.363 0.000 2.929 191 G HA2 0.139 4.099 3.960 -0.001 0.000 0.123 191 G HA3 0.139 4.099 3.960 -0.001 0.000 0.123 191 G C -0.259 174.712 174.900 0.117 0.000 1.212 191 G CA -0.638 44.582 45.100 0.201 0.000 1.238 191 G HN 0.505 nan 8.290 nan 0.000 0.617 192 K N 0.976 121.348 120.400 -0.047 0.000 2.097 192 K HA 0.001 4.320 4.320 -0.001 0.000 0.206 192 K C -0.809 175.772 176.600 -0.031 0.000 1.049 192 K CA 1.698 57.820 56.287 -0.276 0.000 0.933 192 K CB -0.438 31.716 32.500 -0.576 0.000 0.717 192 K HN 0.131 nan 8.250 nan 0.000 0.442 193 P HA -0.161 nan 4.420 nan 0.000 0.221 193 P C 1.435 178.849 177.300 0.190 0.000 1.145 193 P CA 0.965 64.156 63.100 0.152 0.000 0.795 193 P CB -0.195 31.590 31.700 0.142 0.000 0.775 194 V N -2.382 117.629 119.914 0.162 0.000 2.407 194 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 194 V C 1.724 177.938 176.094 0.200 0.000 1.055 194 V CA 2.192 64.569 62.300 0.129 0.000 1.049 194 V CB -1.458 30.372 31.823 0.012 0.000 0.662 194 V HN -0.019 nan 8.190 nan 0.000 0.455 195 D N 0.449 120.984 120.400 0.225 0.000 2.219 195 D HA -0.032 4.608 4.640 -0.001 0.000 0.205 195 D C 1.992 178.420 176.300 0.213 0.000 0.970 195 D CA 1.407 55.545 54.000 0.229 0.000 0.851 195 D CB -0.145 40.848 40.800 0.323 0.000 0.943 195 D HN 0.490 nan 8.370 nan 0.000 0.488 196 L N -0.182 121.189 121.223 0.247 0.000 2.179 196 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 196 L C 2.290 179.284 176.870 0.205 0.000 1.096 196 L CA 0.583 55.543 54.840 0.201 0.000 0.779 196 L CB -0.139 42.040 42.059 0.200 0.000 0.922 196 L HN 0.193 nan 8.230 nan 0.000 0.443 197 W N 0.983 122.335 121.300 0.086 0.000 2.354 197 W HA -0.256 4.403 4.660 -0.000 0.000 0.315 197 W C 2.409 178.990 176.519 0.105 0.000 1.206 197 W CA 1.901 59.294 57.345 0.080 0.000 1.290 197 W CB -0.203 29.293 29.460 0.060 0.000 1.152 197 W HN 0.210 nan 8.180 nan 0.000 0.489 198 A N 0.322 123.353 122.820 0.353 0.000 1.908 198 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 198 A C 2.135 179.808 177.584 0.149 0.000 1.181 198 A CA 2.099 54.306 52.037 0.283 0.000 0.627 198 A CB -1.517 17.611 19.000 0.214 0.000 0.818 198 A HN 0.396 nan 8.150 nan 0.000 0.445 199 C N -1.103 118.252 119.300 0.091 0.000 2.425 199 C HA -0.006 4.454 4.460 -0.001 0.000 0.277 199 C C 2.980 177.981 174.990 0.019 0.000 1.280 199 C CA 0.589 59.640 59.018 0.056 0.000 1.744 199 C CB -1.655 26.117 27.740 0.053 0.000 1.989 199 C HN 0.722 nan 8.230 nan 0.000 0.491 200 G N 0.235 108.995 108.800 -0.067 0.000 2.422 200 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.218 200 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.218 200 G C 1.639 176.441 174.900 -0.163 0.000 1.146 200 G CA 1.323 46.316 45.100 -0.179 0.000 0.769 200 G HN 0.415 nan 8.290 nan 0.000 0.547 201 V N 0.983 120.817 119.914 -0.133 0.000 2.358 201 V HA -0.113 4.007 4.120 -0.001 0.000 0.246 201 V C 2.759 178.942 176.094 0.147 0.000 1.047 201 V CA 1.429 63.714 62.300 -0.025 0.000 1.035 201 V CB -0.364 31.527 31.823 0.114 0.000 0.658 201 V HN 0.373 nan 8.190 nan 0.000 0.452 202 I N -0.416 120.279 120.570 0.209 0.000 2.179 202 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 202 I C 2.378 178.612 176.117 0.195 0.000 1.088 202 I CA 1.305 62.761 61.300 0.258 0.000 1.357 202 I CB -0.408 37.711 38.000 0.199 0.000 1.051 202 I HN 0.299 nan 8.210 nan 0.000 0.409 203 L N 0.110 121.405 121.223 0.120 0.000 2.046 203 L HA -0.272 4.067 4.340 -0.001 0.000 0.208 203 L C 2.421 179.326 176.870 0.059 0.000 1.077 203 L CA 1.905 56.793 54.840 0.081 0.000 0.747 203 L CB -1.078 40.995 42.059 0.023 0.000 0.896 203 L HN 0.261 nan 8.230 nan 0.000 0.432 204 Y N -0.141 120.131 120.300 -0.047 0.000 2.128 204 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 204 Y C 2.398 178.228 175.900 -0.117 0.000 1.154 204 Y CA 2.289 60.386 58.100 -0.005 0.000 1.149 204 Y CB -0.115 38.291 38.460 -0.089 0.000 0.976 204 Y HN 0.229 nan 8.280 nan 0.000 0.505 205 I N -0.221 120.419 120.570 0.115 0.000 2.226 205 I HA -0.334 3.836 4.170 -0.001 0.000 0.245 205 I C 2.215 178.180 176.117 -0.254 0.000 1.100 205 I CA 1.155 62.385 61.300 -0.116 0.000 1.374 205 I CB -0.455 37.470 38.000 -0.124 0.000 1.057 205 I HN 0.257 nan 8.210 nan 0.000 0.413 206 L N 0.153 121.280 121.223 -0.159 0.000 2.131 206 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 206 L C 2.419 179.228 176.870 -0.102 0.000 1.092 206 L CA 1.231 55.969 54.840 -0.171 0.000 0.759 206 L CB -0.364 41.694 42.059 -0.000 0.000 0.903 206 L HN 0.315 nan 8.230 nan 0.000 0.435 207 L N -1.022 120.065 121.223 -0.227 0.000 2.127 207 L HA -0.072 4.268 4.340 -0.001 0.000 0.203 207 L C 2.053 178.594 176.870 -0.549 0.000 1.080 207 L CA 0.896 55.509 54.840 -0.379 0.000 0.768 207 L CB -0.147 41.587 42.059 -0.540 0.000 0.924 207 L HN 0.232 nan 8.230 nan 0.000 0.444 208 V N -5.434 114.075 119.914 -0.675 0.000 3.548 208 V HA 0.536 4.655 4.120 -0.001 0.000 0.279 208 V C 1.198 177.017 176.094 -0.458 0.000 1.446 208 V CA 0.372 62.243 62.300 -0.715 0.000 1.023 208 V CB 0.352 31.483 31.823 -1.154 0.000 0.820 208 V HN 0.431 nan 8.190 nan 0.000 0.438 209 G N 0.669 109.226 108.800 -0.405 0.000 2.175 209 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 209 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 209 G C -0.125 174.702 174.900 -0.120 0.000 0.982 209 G CA 0.598 45.551 45.100 -0.246 0.000 0.641 209 G HN 1.575 nan 8.290 nan 0.000 0.527 210 Y N -1.469 118.768 120.300 -0.105 0.000 2.581 210 Y HA 0.848 5.397 4.550 -0.001 0.000 0.345 210 Y C -2.828 173.116 175.900 0.073 0.000 1.036 210 Y CA -3.032 55.055 58.100 -0.022 0.000 1.042 210 Y CB 1.045 39.533 38.460 0.047 0.000 1.289 210 Y HN 0.066 nan 8.280 nan 0.000 0.471 211 P HA 0.220 nan 4.420 nan 0.000 0.276 211 P C -2.342 174.926 177.300 -0.054 0.000 1.244 211 P CA -1.754 61.414 63.100 0.114 0.000 0.801 211 P CB 1.704 33.553 31.700 0.250 0.000 1.006 212 P HA 0.034 nan 4.420 nan 0.000 0.220 212 P C -0.225 176.567 177.300 -0.847 0.000 1.152 212 P CA 1.252 63.591 63.100 -1.268 0.000 0.812 212 P CB 0.098 30.623 31.700 -1.958 0.000 0.792 213 F N -1.158 118.781 119.950 -0.018 0.000 2.518 213 F HA 0.546 5.073 4.527 -0.000 0.000 0.323 213 F C -0.474 175.458 175.800 0.220 0.000 1.129 213 F CA -0.892 57.167 58.000 0.097 0.000 0.920 213 F CB 1.256 40.306 39.000 0.084 0.000 1.160 213 F HN -0.155 nan 8.300 nan 0.000 0.440 214 W N 4.276 125.684 121.300 0.181 0.000 3.624 214 W HA 0.515 5.175 4.660 -0.000 0.000 0.312 214 W C -2.167 174.405 176.519 0.088 0.000 1.203 214 W CA -0.444 56.974 57.345 0.122 0.000 1.225 214 W CB 1.400 30.927 29.460 0.111 0.000 1.321 214 W HN 0.494 nan 8.180 nan 0.000 0.506 215 D N 3.516 123.620 120.400 -0.495 0.000 2.836 215 D HA 0.074 4.713 4.640 -0.001 0.000 0.215 215 D C 0.544 176.364 176.300 -0.801 0.000 1.255 215 D CA -0.258 53.466 54.000 -0.460 0.000 0.822 215 D CB 2.177 42.881 40.800 -0.160 0.000 1.656 215 D HN 0.546 nan 8.370 nan 0.000 0.511 216 E N 0.743 120.527 120.200 -0.693 0.000 2.153 216 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 216 E C 0.119 176.547 176.600 -0.287 0.000 0.988 216 E CA 0.900 57.015 56.400 -0.476 0.000 0.811 216 E CB 0.201 29.777 29.700 -0.207 0.000 0.746 216 E HN 0.334 nan 8.360 nan 0.000 0.466 217 D N 0.657 120.927 120.400 -0.217 0.000 2.339 217 D HA -0.004 4.635 4.640 -0.001 0.000 0.241 217 D C 0.902 177.074 176.300 -0.213 0.000 1.183 217 D CA 0.027 53.932 54.000 -0.158 0.000 0.859 217 D CB 1.108 41.860 40.800 -0.079 0.000 1.067 217 D HN -0.119 nan 8.370 nan 0.000 0.484 218 Q N 3.006 122.651 119.800 -0.258 0.000 2.135 218 Q HA -0.284 4.056 4.340 -0.001 0.000 0.204 218 Q C 1.245 176.913 176.000 -0.553 0.000 0.981 218 Q CA 1.501 57.038 55.803 -0.444 0.000 0.856 218 Q CB -0.075 28.405 28.738 -0.430 0.000 0.902 218 Q HN 0.748 nan 8.270 nan 0.000 0.425 219 H N -0.186 118.671 119.070 -0.355 0.000 2.387 219 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 219 H C 1.984 177.243 175.328 -0.116 0.000 1.090 219 H CA 1.817 57.743 56.048 -0.203 0.000 1.332 219 H CB 0.204 29.906 29.762 -0.101 0.000 1.386 219 H HN 0.112 nan 8.280 nan 0.000 0.516 220 R N -0.559 119.874 120.500 -0.111 0.000 2.073 220 R HA -0.084 4.256 4.340 -0.001 0.000 0.229 220 R C 2.220 178.464 176.300 -0.092 0.000 1.120 220 R CA 1.052 57.095 56.100 -0.095 0.000 0.967 220 R CB -0.332 29.946 30.300 -0.037 0.000 0.862 220 R HN 0.324 nan 8.270 nan 0.000 0.436 221 L N 0.303 121.445 121.223 -0.135 0.000 1.990 221 L HA -0.257 4.083 4.340 -0.001 0.000 0.213 221 L C 1.843 178.734 176.870 0.035 0.000 1.072 221 L CA 1.893 56.689 54.840 -0.074 0.000 0.755 221 L CB -0.785 41.169 42.059 -0.175 0.000 0.889 221 L HN 0.151 nan 8.230 nan 0.000 0.432 222 Y N -0.238 119.982 120.300 -0.135 0.000 2.224 222 Y HA -0.183 4.366 4.550 -0.001 0.000 0.289 222 Y C 2.699 178.477 175.900 -0.205 0.000 1.146 222 Y CA 1.036 59.037 58.100 -0.165 0.000 1.182 222 Y CB -1.005 37.373 38.460 -0.137 0.000 0.983 222 Y HN 0.366 nan 8.280 nan 0.000 0.524 223 Q N 0.294 120.053 119.800 -0.068 0.000 2.119 223 Q HA -0.158 4.182 4.340 -0.001 0.000 0.201 223 Q C 2.119 178.088 176.000 -0.051 0.000 0.972 223 Q CA 1.196 56.939 55.803 -0.101 0.000 0.847 223 Q CB -0.524 28.129 28.738 -0.141 0.000 0.903 223 Q HN 0.614 nan 8.270 nan 0.000 0.433 224 Q N -0.011 119.780 119.800 -0.015 0.000 2.046 224 Q HA -0.076 4.263 4.340 -0.001 0.000 0.200 224 Q C 2.238 178.206 176.000 -0.052 0.000 0.975 224 Q CA 1.012 56.847 55.803 0.054 0.000 0.836 224 Q CB -0.142 28.702 28.738 0.176 0.000 0.896 224 Q HN 0.336 nan 8.270 nan 0.000 0.428 225 I N 0.973 121.366 120.570 -0.296 0.000 2.127 225 I HA -0.325 3.845 4.170 -0.001 0.000 0.241 225 I C 2.230 178.163 176.117 -0.306 0.000 1.075 225 I CA 1.400 62.328 61.300 -0.621 0.000 1.334 225 I CB -0.245 37.421 38.000 -0.557 0.000 1.040 225 I HN 0.109 nan 8.210 nan 0.000 0.405 226 K N 0.577 120.842 120.400 -0.225 0.000 2.152 226 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 226 K C 2.007 178.559 176.600 -0.080 0.000 1.048 226 K CA 1.494 57.675 56.287 -0.176 0.000 0.933 226 K CB -0.231 32.181 32.500 -0.146 0.000 0.721 226 K HN 0.373 nan 8.250 nan 0.000 0.447 227 A N 0.312 123.115 122.820 -0.029 0.000 2.169 227 A HA 0.150 4.470 4.320 -0.001 0.000 0.212 227 A C 1.333 178.975 177.584 0.096 0.000 1.153 227 A CA 0.799 52.850 52.037 0.023 0.000 0.756 227 A CB -0.232 18.780 19.000 0.019 0.000 0.813 227 A HN 0.389 nan 8.150 nan 0.000 0.471 228 G N -1.345 107.572 108.800 0.195 0.000 2.221 228 G HA2 0.035 3.995 3.960 -0.001 0.000 0.265 228 G HA3 0.035 3.995 3.960 -0.001 0.000 0.265 228 G C 0.372 175.474 174.900 0.336 0.000 1.041 228 G CA 0.353 45.702 45.100 0.415 0.000 0.807 228 G HN 1.586 nan 8.290 nan 0.000 0.502 229 A N 0.277 123.303 122.820 0.343 0.000 3.004 229 A HA 0.672 4.992 4.320 -0.001 0.000 0.286 229 A C 0.140 177.842 177.584 0.196 0.000 1.632 229 A CA 0.055 52.186 52.037 0.158 0.000 1.339 229 A CB -0.466 18.610 19.000 0.127 0.000 1.136 229 A HN 1.613 nan 8.150 nan 0.000 0.577 230 Y N -0.365 119.908 120.300 -0.046 0.000 2.562 230 Y HA 0.818 5.368 4.550 -0.001 0.000 0.343 230 Y C -0.480 175.194 175.900 -0.376 0.000 1.025 230 Y CA -1.636 56.250 58.100 -0.357 0.000 1.082 230 Y CB 1.466 39.467 38.460 -0.766 0.000 1.264 230 Y HN 0.414 nan 8.280 nan 0.000 0.478 231 D N 0.422 120.624 120.400 -0.330 0.000 2.744 231 D HA 0.368 5.008 4.640 -0.001 0.000 0.304 231 D C -1.669 174.331 176.300 -0.500 0.000 1.179 231 D CA -0.867 52.832 54.000 -0.501 0.000 1.024 231 D CB 1.068 41.699 40.800 -0.283 0.000 1.453 231 D HN 0.396 nan 8.370 nan 0.000 0.529 232 F N 0.371 120.083 119.950 -0.397 0.000 2.389 232 F HA 0.365 4.891 4.527 -0.000 0.000 0.327 232 F C -2.121 173.521 175.800 -0.263 0.000 1.204 232 F CA -2.073 55.371 58.000 -0.926 0.000 1.209 232 F CB 0.758 39.218 39.000 -0.901 0.000 1.460 232 F HN -0.117 nan 8.300 nan 0.000 0.537 233 P HA 0.125 nan 4.420 nan 0.000 0.271 233 P C -0.017 177.487 177.300 0.339 0.000 1.218 233 P CA -0.007 63.248 63.100 0.258 0.000 0.780 233 P CB 1.141 32.977 31.700 0.227 0.000 0.901 234 S N 3.066 118.886 115.700 0.200 0.000 2.592 234 S HA 0.225 4.695 4.470 -0.001 0.000 0.271 234 S C -0.930 173.744 174.600 0.122 0.000 1.326 234 S CA -0.732 57.561 58.200 0.154 0.000 1.024 234 S CB 0.083 63.339 63.200 0.094 0.000 0.921 234 S HN 0.508 nan 8.310 nan 0.000 0.527 235 P HA 0.006 nan 4.420 nan 0.000 0.234 235 P C 1.111 178.442 177.300 0.052 0.000 1.175 235 P CA 0.416 63.553 63.100 0.062 0.000 0.801 235 P CB 0.204 31.919 31.700 0.026 0.000 0.891 236 E N -0.153 120.078 120.200 0.052 0.000 2.152 236 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 236 E C 1.322 177.808 176.600 -0.190 0.000 0.983 236 E CA 0.905 57.254 56.400 -0.085 0.000 0.818 236 E CB -1.141 28.485 29.700 -0.123 0.000 0.758 236 E HN 0.322 nan 8.360 nan 0.000 0.467 237 W N 1.895 123.173 121.300 -0.036 0.000 3.077 237 W HA 0.035 4.695 4.660 -0.001 0.000 0.245 237 W C 1.159 177.615 176.519 -0.105 0.000 1.316 237 W CA 0.431 57.715 57.345 -0.102 0.000 1.537 237 W CB 0.283 29.717 29.460 -0.043 0.000 1.131 237 W HN 0.024 nan 8.180 nan 0.000 0.695 238 D N -0.969 119.495 120.400 0.105 0.000 2.264 238 D HA -0.118 4.521 4.640 -0.001 0.000 0.208 238 D C 2.094 178.394 176.300 0.000 0.000 0.966 238 D CA 1.756 55.787 54.000 0.052 0.000 0.864 238 D CB -0.534 40.289 40.800 0.037 0.000 0.933 238 D HN 0.157 nan 8.370 nan 0.000 0.499 239 T N -2.369 112.159 114.554 -0.043 0.000 3.105 239 T HA 0.229 4.579 4.350 -0.001 0.000 0.253 239 T C 0.648 175.294 174.700 -0.091 0.000 1.047 239 T CA -0.353 61.707 62.100 -0.066 0.000 0.944 239 T CB 0.087 68.902 68.868 -0.089 0.000 1.016 239 T HN -0.232 nan 8.240 nan 0.000 0.544 240 V N 3.840 123.692 119.914 -0.103 0.000 2.546 240 V HA 0.384 4.504 4.120 -0.001 0.000 0.284 240 V C 1.041 177.086 176.094 -0.081 0.000 1.050 240 V CA -0.847 61.375 62.300 -0.130 0.000 0.981 240 V CB 1.077 32.789 31.823 -0.184 0.000 0.990 240 V HN 0.675 nan 8.190 nan 0.000 0.474 241 T N 3.622 118.141 114.554 -0.058 0.000 2.930 241 T HA 0.145 4.495 4.350 -0.001 0.000 0.306 241 T C -1.630 173.016 174.700 -0.091 0.000 1.045 241 T CA -1.246 60.840 62.100 -0.023 0.000 1.134 241 T CB 0.856 69.776 68.868 0.087 0.000 0.961 241 T HN 0.511 nan 8.240 nan 0.000 0.545 242 P HA -0.089 nan 4.420 nan 0.000 0.218 242 P C 1.053 178.311 177.300 -0.069 0.000 1.146 242 P CA 1.034 64.090 63.100 -0.073 0.000 0.813 242 P CB 0.089 31.776 31.700 -0.021 0.000 0.778 243 E N -0.395 119.797 120.200 -0.013 0.000 2.158 243 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 243 E C 2.191 178.699 176.600 -0.152 0.000 0.982 243 E CA 1.117 57.569 56.400 0.085 0.000 0.823 243 E CB -0.988 28.863 29.700 0.252 0.000 0.766 243 E HN 0.137 nan 8.360 nan 0.000 0.468 244 A N 1.324 123.780 122.820 -0.607 0.000 1.933 244 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 244 A C 1.866 179.072 177.584 -0.629 0.000 1.175 244 A CA 1.601 52.941 52.037 -1.162 0.000 0.628 244 A CB -0.291 17.970 19.000 -1.232 0.000 0.814 244 A HN 0.079 nan 8.150 nan 0.000 0.444 245 K N -0.704 119.423 120.400 -0.455 0.000 2.103 245 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 245 K C 1.791 178.299 176.600 -0.154 0.000 1.052 245 K CA 1.381 57.376 56.287 -0.486 0.000 0.945 245 K CB -0.191 31.884 32.500 -0.708 0.000 0.722 245 K HN 0.588 nan 8.250 nan 0.000 0.443 246 D N 0.913 121.249 120.400 -0.107 0.000 2.097 246 D HA -0.175 4.465 4.640 -0.001 0.000 0.195 246 D C 1.829 178.095 176.300 -0.057 0.000 0.989 246 D CA 0.672 54.680 54.000 0.013 0.000 0.827 246 D CB 0.065 40.938 40.800 0.122 0.000 0.966 246 D HN -0.033 nan 8.370 nan 0.000 0.456 247 L N 0.559 121.611 121.223 -0.285 0.000 2.012 247 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 247 L C 2.165 178.900 176.870 -0.225 0.000 1.073 247 L CA 1.569 56.126 54.840 -0.471 0.000 0.748 247 L CB -0.722 40.937 42.059 -0.668 0.000 0.891 247 L HN 0.242 nan 8.230 nan 0.000 0.431 248 I N -0.098 120.358 120.570 -0.190 0.000 2.151 248 I HA -0.366 3.804 4.170 -0.001 0.000 0.243 248 I C 2.092 178.176 176.117 -0.054 0.000 1.080 248 I CA 1.482 62.718 61.300 -0.107 0.000 1.339 248 I CB -0.635 37.372 38.000 0.010 0.000 1.039 248 I HN 0.387 nan 8.210 nan 0.000 0.409 249 N N 1.074 119.826 118.700 0.087 0.000 2.205 249 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 249 N C 1.691 177.254 175.510 0.089 0.000 1.015 249 N CA 1.306 54.450 53.050 0.156 0.000 0.862 249 N CB -0.231 38.373 38.487 0.194 0.000 0.986 249 N HN 0.445 nan 8.380 nan 0.000 0.429 250 K N -0.148 120.278 120.400 0.043 0.000 2.243 250 K HA 0.165 4.484 4.320 -0.001 0.000 0.201 250 K C 1.907 178.538 176.600 0.053 0.000 1.051 250 K CA 0.479 56.803 56.287 0.061 0.000 0.970 250 K CB 0.102 32.639 32.500 0.062 0.000 0.755 250 K HN 0.158 nan 8.250 nan 0.000 0.465 251 M N 0.434 120.027 119.600 -0.013 0.000 2.216 251 M HA -0.014 4.466 4.480 -0.001 0.000 0.264 251 M C 0.911 177.161 176.300 -0.084 0.000 1.080 251 M CA 1.097 56.383 55.300 -0.024 0.000 1.153 251 M CB 0.121 32.667 32.600 -0.089 0.000 1.356 251 M HN -0.013 nan 8.290 nan 0.000 0.432 252 L N 1.257 122.312 121.223 -0.279 0.000 2.873 252 L HA 0.131 4.471 4.340 -0.001 0.000 0.236 252 L C -0.332 176.609 176.870 0.117 0.000 1.375 252 L CA -0.192 54.317 54.840 -0.551 0.000 1.239 252 L CB -1.222 40.284 42.059 -0.921 0.000 1.603 252 L HN 0.064 nan 8.230 nan 0.000 0.430 253 T N 0.452 115.189 114.554 0.306 0.000 2.749 253 T HA 0.249 4.598 4.350 -0.001 0.000 0.287 253 T C 1.552 176.522 174.700 0.449 0.000 0.970 253 T CA -0.531 61.769 62.100 0.334 0.000 0.980 253 T CB 1.907 70.905 68.868 0.216 0.000 0.924 253 T HN 0.098 nan 8.240 nan 0.000 0.456 254 I N 2.272 123.055 120.570 0.356 0.000 2.361 254 I HA -0.050 4.120 4.170 -0.001 0.000 0.251 254 I C 1.395 177.557 176.117 0.076 0.000 1.133 254 I CA 1.005 62.414 61.300 0.181 0.000 1.413 254 I CB -0.625 37.446 38.000 0.119 0.000 1.073 254 I HN 0.530 nan 8.210 nan 0.000 0.424 255 N N 2.927 121.689 118.700 0.103 0.000 2.406 255 N HA 0.090 4.830 4.740 -0.001 0.000 0.251 255 N C -1.777 173.790 175.510 0.096 0.000 1.069 255 N CA -1.855 51.238 53.050 0.073 0.000 0.947 255 N CB 1.665 40.192 38.487 0.066 0.000 1.111 255 N HN -0.020 nan 8.380 nan 0.000 0.497 256 P HA -0.024 nan 4.420 nan 0.000 0.226 256 P C 0.644 178.005 177.300 0.101 0.000 1.153 256 P CA 0.751 63.915 63.100 0.105 0.000 0.777 256 P CB 0.345 32.100 31.700 0.092 0.000 0.794 257 S N 0.052 115.801 115.700 0.082 0.000 2.453 257 S HA 0.007 4.476 4.470 -0.001 0.000 0.231 257 S C 1.585 176.233 174.600 0.080 0.000 1.005 257 S CA 0.933 59.177 58.200 0.074 0.000 0.949 257 S CB -0.334 62.901 63.200 0.059 0.000 0.774 257 S HN 0.341 nan 8.310 nan 0.000 0.510 258 K N 0.536 120.990 120.400 0.090 0.000 2.353 258 K HA 0.185 4.505 4.320 -0.001 0.000 0.195 258 K C 0.786 177.452 176.600 0.111 0.000 1.031 258 K CA -0.202 56.141 56.287 0.093 0.000 1.079 258 K CB 0.410 32.963 32.500 0.088 0.000 0.857 258 K HN 0.132 nan 8.250 nan 0.000 0.535 259 R N 1.855 122.433 120.500 0.129 0.000 2.594 259 R HA 0.164 4.504 4.340 -0.001 0.000 0.272 259 R C -0.154 176.225 176.300 0.132 0.000 1.074 259 R CA -0.186 56.003 56.100 0.149 0.000 1.105 259 R CB 0.415 30.829 30.300 0.190 0.000 1.008 259 R HN 0.050 nan 8.270 nan 0.000 0.472 260 I N 3.351 123.997 120.570 0.127 0.000 2.752 260 I HA -0.052 4.117 4.170 -0.001 0.000 0.287 260 I C 0.466 176.663 176.117 0.134 0.000 1.188 260 I CA 0.474 61.847 61.300 0.122 0.000 1.427 260 I CB 0.872 38.938 38.000 0.110 0.000 1.365 260 I HN 0.825 nan 8.210 nan 0.000 0.585 261 T N 3.623 118.257 114.554 0.134 0.000 2.881 261 T HA 0.448 4.798 4.350 -0.001 0.000 0.278 261 T C 1.068 175.859 174.700 0.153 0.000 0.982 261 T CA -0.198 61.994 62.100 0.154 0.000 0.989 261 T CB 1.597 70.550 68.868 0.142 0.000 1.058 261 T HN 0.680 nan 8.240 nan 0.000 0.529 262 A N 0.687 123.611 122.820 0.174 0.000 1.940 262 A HA 0.158 4.478 4.320 -0.001 0.000 0.219 262 A C 2.595 180.246 177.584 0.111 0.000 1.176 262 A CA 1.892 54.000 52.037 0.119 0.000 0.631 262 A CB -1.561 17.478 19.000 0.065 0.000 0.814 262 A HN 1.200 nan 8.150 nan 0.000 0.446 263 A N -0.202 122.691 122.820 0.122 0.000 1.873 263 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 263 A C 1.925 179.577 177.584 0.113 0.000 1.186 263 A CA 1.617 53.719 52.037 0.110 0.000 0.616 263 A CB -0.553 18.511 19.000 0.106 0.000 0.823 263 A HN 0.619 nan 8.150 nan 0.000 0.442 264 E N -0.180 120.092 120.200 0.120 0.000 2.077 264 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 264 E C 2.280 178.976 176.600 0.159 0.000 0.989 264 E CA 0.972 57.450 56.400 0.131 0.000 0.800 264 E CB -0.310 29.467 29.700 0.128 0.000 0.746 264 E HN 0.605 nan 8.360 nan 0.000 0.452 265 A N 1.120 124.031 122.820 0.151 0.000 1.972 265 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 265 A C 2.122 179.819 177.584 0.188 0.000 1.169 265 A CA 1.013 53.150 52.037 0.166 0.000 0.635 265 A CB -0.573 18.499 19.000 0.120 0.000 0.810 265 A HN 0.157 nan 8.150 nan 0.000 0.446 266 L N -1.383 119.930 121.223 0.149 0.000 2.456 266 L HA -0.080 4.259 4.340 -0.001 0.000 0.224 266 L C 2.019 178.972 176.870 0.139 0.000 1.148 266 L CA 1.044 55.964 54.840 0.134 0.000 0.825 266 L CB -0.144 41.978 42.059 0.105 0.000 0.937 266 L HN 0.335 nan 8.230 nan 0.000 0.450 267 K N -2.044 118.449 120.400 0.156 0.000 2.355 267 K HA 0.058 4.378 4.320 -0.001 0.000 0.198 267 K C 0.563 177.264 176.600 0.168 0.000 1.039 267 K CA -0.229 56.145 56.287 0.145 0.000 1.075 267 K CB 0.273 32.842 32.500 0.115 0.000 0.870 267 K HN 0.158 nan 8.250 nan 0.000 0.540 268 H N 2.107 121.256 119.070 0.132 0.000 3.034 268 H HA -0.004 4.551 4.556 -0.001 0.000 0.324 268 H C -1.995 173.441 175.328 0.179 0.000 1.015 268 H CA -1.010 55.127 56.048 0.148 0.000 1.429 268 H CB 1.347 31.208 29.762 0.166 0.000 1.429 268 H HN -0.109 nan 8.280 nan 0.000 0.585 269 P HA -0.179 nan 4.420 nan 0.000 0.216 269 P C 1.321 178.767 177.300 0.243 0.000 1.150 269 P CA 1.293 64.409 63.100 0.027 0.000 0.843 269 P CB -0.176 31.430 31.700 -0.157 0.000 0.787 270 W N -0.292 121.162 121.300 0.257 0.000 2.465 270 W HA -0.095 4.565 4.660 -0.001 0.000 0.268 270 W C 1.596 178.213 176.519 0.163 0.000 1.242 270 W CA 1.104 58.582 57.345 0.222 0.000 1.248 270 W CB -0.211 29.397 29.460 0.247 0.000 1.118 270 W HN -0.186 nan 8.180 nan 0.000 0.587 271 I N -0.385 120.346 120.570 0.267 0.000 2.512 271 I HA -0.117 4.053 4.170 -0.001 0.000 0.247 271 I C 2.555 178.683 176.117 0.018 0.000 1.094 271 I CA 1.649 62.996 61.300 0.078 0.000 1.427 271 I CB -1.591 36.522 38.000 0.188 0.000 1.149 271 I HN 0.032 nan 8.210 nan 0.000 0.438 272 S N -0.552 115.207 115.700 0.099 0.000 2.470 272 S HA -0.010 4.459 4.470 -0.001 0.000 0.225 272 S C 1.300 175.830 174.600 -0.118 0.000 1.006 272 S CA 0.572 58.791 58.200 0.032 0.000 0.934 272 S CB -0.419 62.855 63.200 0.124 0.000 0.778 272 S HN 0.470 nan 8.310 nan 0.000 0.517 273 H N 0.503 119.551 119.070 -0.037 0.000 2.467 273 H HA 0.369 4.925 4.556 -0.001 0.000 0.275 273 H C 1.603 176.870 175.328 -0.102 0.000 1.131 273 H CA -0.252 55.763 56.048 -0.055 0.000 0.989 273 H CB 0.246 29.990 29.762 -0.030 0.000 1.696 273 H HN 0.388 nan 8.280 nan 0.000 0.574 274 R N 1.339 121.768 120.500 -0.118 0.000 2.134 274 R HA -0.202 4.138 4.340 -0.001 0.000 0.248 274 R C 2.120 178.311 176.300 -0.182 0.000 1.143 274 R CA 2.358 58.304 56.100 -0.256 0.000 0.957 274 R CB 0.001 30.106 30.300 -0.326 0.000 0.867 274 R HN 0.287 nan 8.270 nan 0.000 0.441 275 S N -1.267 114.345 115.700 -0.145 0.000 2.442 275 S HA -0.114 4.356 4.470 -0.001 0.000 0.236 275 S C 1.632 176.195 174.600 -0.062 0.000 1.007 275 S CA 1.437 59.569 58.200 -0.114 0.000 0.965 275 S CB -0.203 62.928 63.200 -0.116 0.000 0.773 275 S HN 0.641 nan 8.310 nan 0.000 0.504 276 T N -2.945 111.597 114.554 -0.021 0.000 3.040 276 T HA 0.464 4.814 4.350 -0.001 0.000 0.266 276 T C 1.086 175.800 174.700 0.024 0.000 1.005 276 T CA 0.175 62.282 62.100 0.011 0.000 0.906 276 T CB 0.545 69.440 68.868 0.045 0.000 1.082 276 T HN 0.227 nan 8.240 nan 0.000 0.531 277 V N 0.472 120.399 119.914 0.022 0.000 3.137 277 V HA 0.572 4.691 4.120 -0.001 0.000 0.236 277 V C 1.487 177.635 176.094 0.090 0.000 1.260 277 V CA 0.188 62.530 62.300 0.069 0.000 1.244 277 V CB -0.106 31.785 31.823 0.114 0.000 1.016 277 V HN 0.624 nan 8.190 nan 0.000 0.477 278 A N 0.781 123.569 122.820 -0.053 0.000 2.401 278 A HA 0.493 4.813 4.320 -0.001 0.000 0.259 278 A C 0.537 178.132 177.584 0.019 0.000 1.103 278 A CA 0.412 52.417 52.037 -0.054 0.000 0.789 278 A CB 0.418 19.118 19.000 -0.500 0.000 1.035 278 A HN 0.311 nan 8.150 nan 0.000 0.491 279 S N 0.653 116.412 115.700 0.097 0.000 2.560 279 S HA 0.070 4.540 4.470 -0.001 0.000 0.284 279 S C 0.782 175.387 174.600 0.009 0.000 1.327 279 S CA -0.360 57.865 58.200 0.042 0.000 1.055 279 S CB 0.053 63.273 63.200 0.033 0.000 0.868 279 S HN 0.734 nan 8.310 nan 0.000 0.506 280 C N 5.183 124.498 119.300 0.025 0.000 2.906 280 C HA 0.352 4.812 4.460 -0.001 0.000 0.274 280 C C 0.976 176.056 174.990 0.150 0.000 1.257 280 C CA -0.514 58.548 59.018 0.074 0.000 1.695 280 C CB -1.637 26.136 27.740 0.056 0.000 1.958 280 C HN 0.838 nan 8.230 nan 0.000 0.619 281 M N 1.859 121.492 119.600 0.056 0.000 2.238 281 M HA 0.082 4.561 4.480 -0.001 0.000 0.350 281 M C 0.272 176.511 176.300 -0.101 0.000 1.321 281 M CA 0.385 55.694 55.300 0.015 0.000 1.097 281 M CB 0.174 32.757 32.600 -0.028 0.000 1.713 281 M HN 0.439 nan 8.290 nan 0.000 0.455 282 H N 5.407 124.256 119.070 -0.368 0.000 2.964 282 H HA 0.132 4.688 4.556 -0.001 0.000 0.328 282 H C -0.736 174.411 175.328 -0.300 0.000 1.030 282 H CA 0.981 56.669 56.048 -0.599 0.000 1.445 282 H CB 0.416 29.659 29.762 -0.865 0.000 1.449 282 H HN 0.584 nan 8.280 nan 0.000 0.581 283 R N 4.924 124.983 120.500 -0.733 0.000 2.790 283 R HA 0.017 4.357 4.340 -0.001 0.000 0.274 283 R C 0.628 176.554 176.300 -0.623 0.000 1.334 283 R CA -0.411 55.376 56.100 -0.521 0.000 1.543 283 R CB 0.708 30.818 30.300 -0.317 0.000 1.154 283 R HN 0.672 nan 8.270 nan 0.000 0.601 284 Q N 1.683 121.078 119.800 -0.675 0.000 2.170 284 Q HA -0.207 4.133 4.340 -0.001 0.000 0.203 284 Q C 1.701 177.588 176.000 -0.188 0.000 0.976 284 Q CA 1.775 57.349 55.803 -0.382 0.000 0.858 284 Q CB 0.222 28.886 28.738 -0.123 0.000 0.907 284 Q HN 0.581 nan 8.270 nan 0.000 0.433 285 E N -1.423 118.673 120.200 -0.174 0.000 2.150 285 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 285 E C 1.425 177.954 176.600 -0.118 0.000 0.985 285 E CA 1.564 57.894 56.400 -0.116 0.000 0.814 285 E CB -0.057 29.584 29.700 -0.100 0.000 0.752 285 E HN 0.398 nan 8.360 nan 0.000 0.466 286 T N 0.146 114.600 114.554 -0.166 0.000 2.708 286 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 286 T C 1.886 176.487 174.700 -0.165 0.000 1.037 286 T CA 1.416 63.415 62.100 -0.168 0.000 1.146 286 T CB -0.324 68.455 68.868 -0.149 0.000 0.865 286 T HN 0.030 nan 8.240 nan 0.000 0.435 287 V N 2.374 122.190 119.914 -0.163 0.000 2.252 287 V HA -0.232 3.887 4.120 -0.001 0.000 0.249 287 V C 2.416 178.457 176.094 -0.090 0.000 1.056 287 V CA 1.988 64.195 62.300 -0.154 0.000 1.022 287 V CB -0.635 31.136 31.823 -0.087 0.000 0.641 287 V HN 0.451 nan 8.190 nan 0.000 0.445 288 D N -0.973 119.390 120.400 -0.062 0.000 2.097 288 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 288 D C 2.142 178.437 176.300 -0.008 0.000 0.989 288 D CA 1.737 55.720 54.000 -0.028 0.000 0.827 288 D CB -0.617 40.169 40.800 -0.024 0.000 0.966 288 D HN 0.517 nan 8.370 nan 0.000 0.456 289 C N 0.397 119.692 119.300 -0.010 0.000 2.435 289 C HA -0.033 4.427 4.460 -0.001 0.000 0.279 289 C C 2.579 177.617 174.990 0.080 0.000 1.321 289 C CA 0.109 59.151 59.018 0.039 0.000 1.752 289 C CB -1.143 26.639 27.740 0.070 0.000 1.959 289 C HN 0.205 nan 8.230 nan 0.000 0.500 290 L N 1.215 122.448 121.223 0.016 0.000 2.141 290 L HA -0.023 4.317 4.340 -0.001 0.000 0.209 290 L C 2.472 179.434 176.870 0.153 0.000 1.094 290 L CA 1.810 56.684 54.840 0.056 0.000 0.763 290 L CB -0.872 41.098 42.059 -0.148 0.000 0.908 290 L HN 0.299 nan 8.230 nan 0.000 0.437 291 K N -0.665 119.778 120.400 0.072 0.000 2.103 291 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 291 K C 2.039 178.695 176.600 0.093 0.000 1.048 291 K CA 1.534 57.864 56.287 0.071 0.000 0.930 291 K CB 0.054 32.573 32.500 0.031 0.000 0.716 291 K HN 0.305 nan 8.250 nan 0.000 0.444 292 K N -0.525 119.934 120.400 0.099 0.000 2.103 292 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 292 K C 1.984 178.665 176.600 0.135 0.000 1.052 292 K CA 1.208 57.549 56.287 0.090 0.000 0.945 292 K CB -0.220 32.320 32.500 0.066 0.000 0.722 292 K HN 0.115 nan 8.250 nan 0.000 0.443 293 F N 3.078 123.066 119.950 0.063 0.000 2.102 293 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 293 F C 1.726 177.605 175.800 0.132 0.000 1.105 293 F CA 1.468 59.535 58.000 0.111 0.000 1.239 293 F CB -0.214 38.879 39.000 0.155 0.000 0.991 293 F HN -0.009 nan 8.300 nan 0.000 0.474 294 N N 0.944 119.755 118.700 0.184 0.000 2.104 294 N HA -0.171 4.568 4.740 -0.001 0.000 0.190 294 N C 2.012 177.509 175.510 -0.021 0.000 1.024 294 N CA 1.572 54.668 53.050 0.077 0.000 0.853 294 N CB -0.935 37.651 38.487 0.166 0.000 1.008 294 N HN 0.451 nan 8.380 nan 0.000 0.424 295 A N 1.122 123.947 122.820 0.007 0.000 1.933 295 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 295 A C 2.255 179.824 177.584 -0.026 0.000 1.175 295 A CA 1.206 53.242 52.037 -0.001 0.000 0.628 295 A CB -0.368 18.643 19.000 0.018 0.000 0.814 295 A HN 0.228 nan 8.150 nan 0.000 0.444 296 R N -0.709 119.760 120.500 -0.053 0.000 2.115 296 R HA -0.010 4.330 4.340 -0.001 0.000 0.230 296 R C 2.309 178.557 176.300 -0.086 0.000 1.111 296 R CA 1.238 57.309 56.100 -0.048 0.000 0.976 296 R CB -0.204 30.081 30.300 -0.025 0.000 0.870 296 R HN 0.487 nan 8.270 nan 0.000 0.445 297 R N 0.340 120.728 120.500 -0.186 0.000 2.148 297 R HA -0.025 4.315 4.340 -0.001 0.000 0.227 297 R C 1.564 177.820 176.300 -0.072 0.000 1.103 297 R CA 0.783 56.790 56.100 -0.155 0.000 0.983 297 R CB 0.068 30.234 30.300 -0.223 0.000 0.874 297 R HN 0.040 nan 8.270 nan 0.000 0.451 298 K N 0.553 120.922 120.400 -0.052 0.000 2.314 298 K HA 0.061 4.381 4.320 -0.001 0.000 0.198 298 K C 1.103 177.696 176.600 -0.010 0.000 1.045 298 K CA 0.085 56.358 56.287 -0.023 0.000 0.988 298 K CB -0.122 32.371 32.500 -0.011 0.000 0.783 298 K HN 0.076 nan 8.250 nan 0.000 0.484 299 L N 0.000 121.218 121.223 -0.008 0.000 2.949 299 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 299 L CA 0.000 54.842 54.840 0.004 0.000 0.813 299 L CB 0.000 42.065 42.059 0.010 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502