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 3kti_1_F DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKDR IIMLGSAIDD NVANSIVSQL LFLAAEDPEK EISLYINSPG DATA SEQUENCE GSITAGMAIY DTMQFIKPKV STICIGMAAS MGAFLLAAGE KGKRYALPNS DATA SEQUENCE EVMIHQPLGG AQGQATEIEI AAKRILLLRD KLNKVLAERT GQPLEVIERD DATA SEQUENCE TDRDNFKSAE EALEYGLIDK ILTH 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.306 176.300 0.010 0.000 2.045 18 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 18 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 19 I N 0.115 120.679 120.570 -0.011 0.000 2.286 19 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 19 I C 2.086 178.345 176.117 0.236 0.000 1.115 19 I CA 1.258 62.601 61.300 0.072 0.000 1.392 19 I CB -0.562 37.465 38.000 0.046 0.000 1.065 19 I HN 0.426 nan 8.210 nan 0.000 0.418 20 Y N -0.655 119.643 120.300 -0.003 0.000 2.314 20 Y HA -0.154 4.396 4.550 -0.000 0.000 0.293 20 Y C 2.649 178.541 175.900 -0.014 0.000 1.129 20 Y CA 0.425 58.519 58.100 -0.010 0.000 1.201 20 Y CB -0.167 38.289 38.460 -0.007 0.000 0.999 20 Y HN 0.129 nan 8.280 nan 0.000 0.541 21 S N 0.273 116.063 115.700 0.150 0.000 2.382 21 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 21 S C 1.855 176.494 174.600 0.064 0.000 1.027 21 S CA 1.064 59.311 58.200 0.078 0.000 0.991 21 S CB -0.231 62.995 63.200 0.044 0.000 0.823 21 S HN 0.436 nan 8.310 nan 0.000 0.469 22 R N 0.882 121.422 120.500 0.067 0.000 2.073 22 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 22 R C 2.282 178.599 176.300 0.030 0.000 1.134 22 R CA 1.227 57.356 56.100 0.047 0.000 0.952 22 R CB -0.653 29.677 30.300 0.050 0.000 0.850 22 R HN 0.340 nan 8.270 nan 0.000 0.433 23 L N 0.513 121.753 121.223 0.029 0.000 2.042 23 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 23 L C 2.470 179.299 176.870 -0.069 0.000 1.076 23 L CA 0.857 55.667 54.840 -0.049 0.000 0.749 23 L CB -0.468 41.524 42.059 -0.112 0.000 0.893 23 L HN 0.205 nan 8.230 nan 0.000 0.432 24 L N 0.058 121.268 121.223 -0.021 0.000 2.083 24 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 24 L C 2.469 179.361 176.870 0.037 0.000 1.083 24 L CA 1.764 56.608 54.840 0.008 0.000 0.752 24 L CB -0.493 41.598 42.059 0.053 0.000 0.899 24 L HN 0.087 nan 8.230 nan 0.000 0.433 25 K N -0.624 119.802 120.400 0.042 0.000 2.209 25 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 25 K C 0.777 177.383 176.600 0.010 0.000 1.048 25 K CA 1.529 57.843 56.287 0.045 0.000 0.940 25 K CB -0.174 32.350 32.500 0.041 0.000 0.729 25 K HN 0.371 nan 8.250 nan 0.000 0.451 26 D N 0.072 120.464 120.400 -0.014 0.000 2.336 26 D HA 0.080 4.720 4.640 -0.000 0.000 0.228 26 D C -0.594 175.673 176.300 -0.055 0.000 1.120 26 D CA 0.044 54.024 54.000 -0.032 0.000 0.839 26 D CB 0.201 40.979 40.800 -0.037 0.000 0.932 26 D HN 0.036 nan 8.370 nan 0.000 0.509 27 R N -0.166 120.304 120.500 -0.049 0.000 3.423 27 R HA -0.168 4.172 4.340 -0.000 0.000 0.271 27 R C -0.678 175.554 176.300 -0.113 0.000 1.093 27 R CA 0.401 56.466 56.100 -0.059 0.000 0.730 27 R CB -2.173 28.097 30.300 -0.050 0.000 1.190 27 R HN 0.328 nan 8.270 nan 0.000 0.437 28 I N 1.346 121.810 120.570 -0.177 0.000 2.389 28 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 28 I C 0.443 176.379 176.117 -0.301 0.000 0.999 28 I CA -0.781 60.303 61.300 -0.360 0.000 1.129 28 I CB 1.586 39.241 38.000 -0.576 0.000 1.288 28 I HN 0.031 nan 8.210 nan 0.000 0.444 29 I N 6.351 126.764 120.570 -0.262 0.000 2.354 29 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 29 I C -0.169 175.829 176.117 -0.197 0.000 0.989 29 I CA -0.588 60.610 61.300 -0.169 0.000 1.188 29 I CB 1.582 39.543 38.000 -0.065 0.000 1.342 29 I HN 0.397 nan 8.210 nan 0.000 0.457 30 M N 7.054 126.513 119.600 -0.235 0.000 2.063 30 M HA 0.243 4.723 4.480 -0.000 0.000 0.348 30 M C -0.821 175.425 176.300 -0.090 0.000 1.180 30 M CA -0.793 54.371 55.300 -0.228 0.000 1.059 30 M CB 1.009 33.259 32.600 -0.583 0.000 1.544 30 M HN 0.296 nan 8.290 nan 0.000 0.447 31 L N 4.815 126.036 121.223 -0.004 0.000 2.353 31 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 31 L C 0.498 177.395 176.870 0.045 0.000 1.085 31 L CA 0.280 55.139 54.840 0.032 0.000 0.938 31 L CB 0.414 42.506 42.059 0.056 0.000 1.312 31 L HN 0.749 nan 8.230 nan 0.000 0.429 32 G N 2.185 111.014 108.800 0.048 0.000 4.547 32 G HA2 0.478 4.438 3.960 -0.000 0.000 0.301 32 G HA3 0.478 4.438 3.960 -0.000 0.000 0.301 32 G C -0.291 174.656 174.900 0.080 0.000 1.240 32 G CA 0.480 45.623 45.100 0.070 0.000 0.970 32 G HN 0.727 nan 8.290 nan 0.000 0.574 33 S N -1.528 114.213 115.700 0.067 0.000 2.636 33 S HA 0.773 5.243 4.470 -0.000 0.000 0.268 33 S C -0.121 174.511 174.600 0.053 0.000 1.159 33 S CA -0.269 57.968 58.200 0.062 0.000 0.815 33 S CB 1.089 64.328 63.200 0.065 0.000 1.130 33 S HN 1.106 nan 8.310 nan 0.000 0.471 34 A N 0.541 123.390 122.820 0.048 0.000 2.507 34 A HA 0.542 4.862 4.320 -0.000 0.000 0.235 34 A C 0.066 177.676 177.584 0.043 0.000 1.070 34 A CA -0.321 51.742 52.037 0.044 0.000 0.768 34 A CB -0.646 18.378 19.000 0.039 0.000 1.011 34 A HN 0.740 nan 8.150 nan 0.000 0.502 35 I N 2.333 122.928 120.570 0.042 0.000 2.304 35 I HA 0.290 4.459 4.170 -0.000 0.000 0.291 35 I C -0.527 175.610 176.117 0.033 0.000 1.018 35 I CA -0.355 60.970 61.300 0.042 0.000 1.260 35 I CB 0.814 38.843 38.000 0.048 0.000 1.390 35 I HN 0.817 nan 8.210 nan 0.000 0.475 36 D N 3.192 123.611 120.400 0.031 0.000 2.585 36 D HA 0.248 4.888 4.640 -0.000 0.000 0.254 36 D C 0.291 176.605 176.300 0.024 0.000 1.067 36 D CA -0.680 53.334 54.000 0.024 0.000 1.090 36 D CB 0.748 41.561 40.800 0.022 0.000 1.408 36 D HN 0.192 nan 8.370 nan 0.000 0.554 37 D N -0.517 119.893 120.400 0.018 0.000 2.149 37 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 37 D C 1.347 177.659 176.300 0.019 0.000 0.990 37 D CA 1.027 55.038 54.000 0.017 0.000 0.839 37 D CB -0.183 40.623 40.800 0.012 0.000 0.948 37 D HN 0.582 nan 8.370 nan 0.000 0.460 38 N N 0.385 119.096 118.700 0.018 0.000 2.043 38 N HA -0.149 4.590 4.740 -0.000 0.000 0.193 38 N C 1.889 177.413 175.510 0.024 0.000 1.037 38 N CA 1.185 54.246 53.050 0.018 0.000 0.851 38 N CB 0.115 38.613 38.487 0.018 0.000 1.027 38 N HN -0.072 nan 8.380 nan 0.000 0.422 39 V N 1.555 121.486 119.914 0.029 0.000 2.343 39 V HA -0.223 3.896 4.120 -0.000 0.000 0.247 39 V C 2.529 178.645 176.094 0.037 0.000 1.051 39 V CA 1.922 64.244 62.300 0.036 0.000 1.036 39 V CB -0.990 30.858 31.823 0.042 0.000 0.654 39 V HN 0.461 nan 8.190 nan 0.000 0.451 40 A N 0.633 123.475 122.820 0.037 0.000 1.865 40 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 40 A C 2.057 179.662 177.584 0.034 0.000 1.191 40 A CA 2.185 54.246 52.037 0.041 0.000 0.623 40 A CB -0.752 18.272 19.000 0.040 0.000 0.826 40 A HN 0.609 nan 8.150 nan 0.000 0.444 41 N N -0.033 118.682 118.700 0.025 0.000 2.223 41 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 41 N C 1.994 177.516 175.510 0.019 0.000 1.016 41 N CA 1.483 54.544 53.050 0.019 0.000 0.863 41 N CB -0.478 38.016 38.487 0.012 0.000 0.983 41 N HN 0.531 nan 8.380 nan 0.000 0.429 42 S N 0.795 116.508 115.700 0.022 0.000 2.368 42 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 42 S C 1.969 176.585 174.600 0.027 0.000 1.029 42 S CA 0.440 58.652 58.200 0.020 0.000 0.988 42 S CB -0.101 63.113 63.200 0.025 0.000 0.838 42 S HN 0.204 nan 8.310 nan 0.000 0.462 43 I N 1.080 121.670 120.570 0.033 0.000 2.353 43 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 43 I C 2.242 178.386 176.117 0.043 0.000 1.119 43 I CA 0.681 62.003 61.300 0.038 0.000 1.417 43 I CB -0.320 37.706 38.000 0.044 0.000 1.078 43 I HN 0.199 nan 8.210 nan 0.000 0.421 44 V N 0.295 120.233 119.914 0.040 0.000 2.343 44 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 44 V C 2.537 178.657 176.094 0.043 0.000 1.051 44 V CA 2.102 64.424 62.300 0.038 0.000 1.036 44 V CB -0.563 31.275 31.823 0.025 0.000 0.654 44 V HN 0.377 nan 8.190 nan 0.000 0.451 45 S N -0.539 115.184 115.700 0.039 0.000 2.359 45 S HA -0.287 4.183 4.470 -0.000 0.000 0.224 45 S C 1.989 176.646 174.600 0.095 0.000 1.035 45 S CA 1.695 59.924 58.200 0.048 0.000 1.018 45 S CB -0.348 62.863 63.200 0.018 0.000 0.876 45 S HN 0.669 nan 8.310 nan 0.000 0.448 46 Q N 0.485 120.336 119.800 0.084 0.000 2.124 46 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 46 Q C 2.220 178.307 176.000 0.145 0.000 0.977 46 Q CA 1.038 56.920 55.803 0.131 0.000 0.850 46 Q CB -0.371 28.412 28.738 0.075 0.000 0.901 46 Q HN 0.475 nan 8.270 nan 0.000 0.429 47 L N 0.225 121.503 121.223 0.091 0.000 2.056 47 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 47 L C 2.299 179.217 176.870 0.081 0.000 1.078 47 L CA 0.929 55.811 54.840 0.071 0.000 0.749 47 L CB -0.357 41.736 42.059 0.057 0.000 0.901 47 L HN 0.265 nan 8.230 nan 0.000 0.433 48 L N -1.453 119.828 121.223 0.096 0.000 2.083 48 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 48 L C 2.563 179.506 176.870 0.122 0.000 1.083 48 L CA 1.142 56.040 54.840 0.097 0.000 0.752 48 L CB -0.521 41.585 42.059 0.079 0.000 0.899 48 L HN 0.205 nan 8.230 nan 0.000 0.433 49 F N 1.004 120.961 119.950 0.011 0.000 2.051 49 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 49 F C 2.254 178.058 175.800 0.007 0.000 1.122 49 F CA 1.538 59.543 58.000 0.008 0.000 1.201 49 F CB -0.453 38.548 39.000 0.003 0.000 0.978 49 F HN -0.157 nan 8.300 nan 0.000 0.472 50 L N 0.065 121.200 121.223 -0.145 0.000 2.127 50 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 50 L C 2.721 179.477 176.870 -0.191 0.000 1.089 50 L CA 1.199 55.893 54.840 -0.244 0.000 0.757 50 L CB -1.208 40.815 42.059 -0.061 0.000 0.899 50 L HN 0.315 nan 8.230 nan 0.000 0.434 51 A N -0.179 122.586 122.820 -0.092 0.000 1.930 51 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 51 A C 2.514 180.050 177.584 -0.079 0.000 1.175 51 A CA 1.578 53.583 52.037 -0.054 0.000 0.627 51 A CB -0.513 18.496 19.000 0.015 0.000 0.815 51 A HN 0.401 nan 8.150 nan 0.000 0.443 52 A N -0.389 122.367 122.820 -0.108 0.000 1.897 52 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 52 A C 1.936 179.415 177.584 -0.174 0.000 1.181 52 A CA 1.863 53.838 52.037 -0.103 0.000 0.620 52 A CB -0.463 18.499 19.000 -0.063 0.000 0.821 52 A HN 0.504 nan 8.150 nan 0.000 0.443 53 E N -0.101 119.897 120.200 -0.336 0.000 2.058 53 E HA -0.157 4.192 4.350 -0.000 0.000 0.194 53 E C -0.166 176.322 176.600 -0.187 0.000 0.997 53 E CA 1.516 57.711 56.400 -0.343 0.000 0.801 53 E CB 0.121 29.488 29.700 -0.556 0.000 0.746 53 E HN 0.437 nan 8.360 nan 0.000 0.450 54 D N -2.250 118.056 120.400 -0.158 0.000 2.333 54 D HA 0.062 4.702 4.640 -0.000 0.000 0.225 54 D C -2.371 173.882 176.300 -0.078 0.000 1.345 54 D CA -1.244 52.697 54.000 -0.099 0.000 0.971 54 D CB 1.448 42.196 40.800 -0.088 0.000 1.451 54 D HN -0.062 nan 8.370 nan 0.000 0.561 55 P HA -0.016 nan 4.420 nan 0.000 0.237 55 P C 0.668 177.942 177.300 -0.044 0.000 1.178 55 P CA 0.570 63.641 63.100 -0.049 0.000 0.766 55 P CB 0.874 32.548 31.700 -0.042 0.000 0.876 56 E N 0.272 120.447 120.200 -0.042 0.000 2.127 56 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 56 E C 0.804 177.386 176.600 -0.031 0.000 0.964 56 E CA 0.323 56.702 56.400 -0.035 0.000 0.832 56 E CB -0.149 29.532 29.700 -0.031 0.000 0.790 56 E HN 0.308 nan 8.360 nan 0.000 0.465 57 K N 2.743 123.122 120.400 -0.035 0.000 2.412 57 K HA 0.008 4.328 4.320 -0.000 0.000 0.281 57 K C 0.478 177.062 176.600 -0.027 0.000 1.027 57 K CA 0.026 56.295 56.287 -0.030 0.000 0.989 57 K CB 0.491 32.968 32.500 -0.037 0.000 0.935 57 K HN 0.152 nan 8.250 nan 0.000 0.475 58 E N 3.479 123.670 120.200 -0.015 0.000 2.409 58 E HA 0.152 4.502 4.350 -0.000 0.000 0.257 58 E C -0.275 176.320 176.600 -0.009 0.000 1.150 58 E CA -0.238 56.159 56.400 -0.006 0.000 0.942 58 E CB 0.718 30.425 29.700 0.012 0.000 0.979 58 E HN 0.350 nan 8.360 nan 0.000 0.447 59 I N 0.664 121.233 120.570 -0.002 0.000 2.693 59 I HA 0.223 4.392 4.170 -0.000 0.000 0.303 59 I C -0.516 175.608 176.117 0.011 0.000 1.025 59 I CA -1.048 60.247 61.300 -0.009 0.000 1.086 59 I CB 2.252 40.246 38.000 -0.010 0.000 1.268 59 I HN 0.426 nan 8.210 nan 0.000 0.440 60 S N 4.825 120.515 115.700 -0.016 0.000 2.498 60 S HA 0.482 4.952 4.470 -0.000 0.000 0.317 60 S C -0.792 173.805 174.600 -0.004 0.000 1.090 60 S CA -0.403 57.815 58.200 0.031 0.000 1.089 60 S CB 1.279 64.494 63.200 0.025 0.000 0.997 60 S HN 0.336 nan 8.310 nan 0.000 0.470 61 L N 5.484 126.778 121.223 0.119 0.000 2.276 61 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 61 L C -1.557 175.491 176.870 0.298 0.000 1.024 61 L CA -0.350 54.561 54.840 0.117 0.000 0.826 61 L CB -0.017 42.098 42.059 0.093 0.000 1.211 61 L HN 0.492 nan 8.230 nan 0.000 0.422 62 Y N 5.823 126.109 120.300 -0.024 0.000 2.316 62 Y HA 0.484 5.034 4.550 -0.000 0.000 0.331 62 Y C 0.193 176.084 175.900 -0.015 0.000 1.083 62 Y CA -1.051 57.034 58.100 -0.025 0.000 1.206 62 Y CB 0.953 39.377 38.460 -0.061 0.000 1.195 62 Y HN 0.417 nan 8.280 nan 0.000 0.497 63 I N 3.866 124.510 120.570 0.124 0.000 2.447 63 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 63 I C -0.406 175.742 176.117 0.052 0.000 1.023 63 I CA -0.636 60.713 61.300 0.081 0.000 1.083 63 I CB 1.672 39.717 38.000 0.074 0.000 1.245 63 I HN 0.452 nan 8.210 nan 0.000 0.434 64 N N 4.390 123.122 118.700 0.055 0.000 2.710 64 N HA 0.306 5.046 4.740 -0.000 0.000 0.244 64 N C -1.672 173.869 175.510 0.052 0.000 1.321 64 N CA -0.121 52.958 53.050 0.047 0.000 0.758 64 N CB 1.389 39.906 38.487 0.048 0.000 1.284 64 N HN 0.592 nan 8.380 nan 0.000 0.530 65 S N 2.234 117.964 115.700 0.049 0.000 2.541 65 S HA 0.623 5.093 4.470 -0.000 0.000 0.271 65 S C -2.496 172.128 174.600 0.040 0.000 1.133 65 S CA -1.101 57.128 58.200 0.048 0.000 0.876 65 S CB 1.795 65.027 63.200 0.053 0.000 1.105 65 S HN 0.287 nan 8.310 nan 0.000 0.470 66 P HA 0.299 nan 4.420 nan 0.000 0.255 66 P C 0.911 178.223 177.300 0.020 0.000 1.248 66 P CA 0.859 63.978 63.100 0.032 0.000 0.807 66 P CB -0.259 31.468 31.700 0.046 0.000 1.150 67 G N -0.800 108.017 108.800 0.029 0.000 2.482 67 G HA2 0.211 4.171 3.960 -0.000 0.000 0.214 67 G HA3 0.211 4.171 3.960 -0.000 0.000 0.214 67 G C -0.113 174.811 174.900 0.040 0.000 1.271 67 G CA -0.285 44.834 45.100 0.032 0.000 0.944 67 G HN 0.632 nan 8.290 nan 0.000 0.568 68 G N -1.724 107.099 108.800 0.039 0.000 2.513 68 G HA2 0.585 4.545 3.960 -0.000 0.000 0.182 68 G HA3 0.585 4.545 3.960 -0.000 0.000 0.182 68 G C 0.264 175.176 174.900 0.020 0.000 1.190 68 G CA 1.025 46.145 45.100 0.033 0.000 0.987 68 G HN 2.348 nan 8.290 nan 0.000 0.479 69 S N -0.091 115.616 115.700 0.013 0.000 2.549 69 S HA 0.296 4.766 4.470 -0.000 0.000 0.286 69 S C 1.758 176.348 174.600 -0.017 0.000 1.314 69 S CA 0.097 58.296 58.200 -0.001 0.000 1.062 69 S CB 0.118 63.319 63.200 0.003 0.000 0.865 69 S HN 0.505 nan 8.310 nan 0.000 0.498 70 I N 3.844 124.389 120.570 -0.042 0.000 2.202 70 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 70 I C 2.760 178.835 176.117 -0.071 0.000 1.091 70 I CA 1.616 62.864 61.300 -0.087 0.000 1.368 70 I CB -0.809 37.125 38.000 -0.110 0.000 1.058 70 I HN 0.885 nan 8.210 nan 0.000 0.410 71 T N -0.768 113.762 114.554 -0.040 0.000 2.867 71 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 71 T C 1.969 176.672 174.700 0.006 0.000 1.057 71 T CA 0.953 63.041 62.100 -0.019 0.000 1.136 71 T CB -0.410 68.451 68.868 -0.012 0.000 0.874 71 T HN 0.327 nan 8.240 nan 0.000 0.466 72 A N 1.718 124.543 122.820 0.009 0.000 1.930 72 A HA 0.324 4.643 4.320 -0.000 0.000 0.217 72 A C 2.715 180.329 177.584 0.051 0.000 1.175 72 A CA 1.438 53.492 52.037 0.028 0.000 0.627 72 A CB -1.520 17.495 19.000 0.025 0.000 0.815 72 A HN 0.602 nan 8.150 nan 0.000 0.443 73 G N -0.865 107.959 108.800 0.041 0.000 2.422 73 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 73 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 73 G C 1.424 176.407 174.900 0.139 0.000 1.146 73 G CA 1.216 46.365 45.100 0.082 0.000 0.769 73 G HN 0.336 nan 8.290 nan 0.000 0.547 74 M N 1.137 120.783 119.600 0.077 0.000 2.319 74 M HA 0.175 4.654 4.480 -0.000 0.000 0.265 74 M C 2.869 179.287 176.300 0.198 0.000 1.068 74 M CA 0.740 56.126 55.300 0.143 0.000 1.118 74 M CB -1.077 31.544 32.600 0.035 0.000 1.395 74 M HN 0.312 nan 8.290 nan 0.000 0.435 75 A N 0.709 123.603 122.820 0.123 0.000 1.873 75 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 75 A C 2.264 179.917 177.584 0.116 0.000 1.186 75 A CA 1.208 53.303 52.037 0.097 0.000 0.616 75 A CB -0.704 18.330 19.000 0.058 0.000 0.823 75 A HN 0.424 nan 8.150 nan 0.000 0.442 76 I N -1.906 118.743 120.570 0.133 0.000 2.179 76 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 76 I C 2.506 178.717 176.117 0.156 0.000 1.088 76 I CA 1.996 63.373 61.300 0.129 0.000 1.357 76 I CB -0.555 37.527 38.000 0.137 0.000 1.051 76 I HN 0.550 nan 8.210 nan 0.000 0.409 77 Y N 2.134 122.507 120.300 0.122 0.000 2.081 77 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 77 Y C 2.205 178.176 175.900 0.117 0.000 1.163 77 Y CA 2.030 60.215 58.100 0.142 0.000 1.135 77 Y CB -0.354 38.257 38.460 0.251 0.000 0.970 77 Y HN 0.185 nan 8.280 nan 0.000 0.498 78 D N -0.952 119.543 120.400 0.158 0.000 2.218 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 78 D C 2.082 178.405 176.300 0.038 0.000 0.976 78 D CA 1.741 55.785 54.000 0.074 0.000 0.853 78 D CB -0.258 40.637 40.800 0.158 0.000 0.939 78 D HN 0.425 nan 8.370 nan 0.000 0.481 79 T N 0.292 114.871 114.554 0.042 0.000 2.812 79 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 79 T C 2.129 176.863 174.700 0.057 0.000 1.042 79 T CA 0.630 62.769 62.100 0.063 0.000 1.140 79 T CB -0.051 68.844 68.868 0.044 0.000 0.870 79 T HN 0.109 nan 8.240 nan 0.000 0.445 80 M N 1.071 120.659 119.600 -0.020 0.000 2.080 80 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 80 M C 2.542 178.791 176.300 -0.085 0.000 1.068 80 M CA 1.439 56.705 55.300 -0.056 0.000 1.109 80 M CB -0.321 32.216 32.600 -0.105 0.000 1.342 80 M HN 0.097 nan 8.290 nan 0.000 0.405 81 Q N -0.827 118.875 119.800 -0.163 0.000 2.172 81 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 81 Q C 1.947 177.924 176.000 -0.038 0.000 0.964 81 Q CA 1.402 57.119 55.803 -0.144 0.000 0.855 81 Q CB -0.737 27.861 28.738 -0.233 0.000 0.918 81 Q HN 0.541 nan 8.270 nan 0.000 0.444 82 F N 2.292 122.192 119.950 -0.084 0.000 2.146 82 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 82 F C 1.250 177.027 175.800 -0.038 0.000 1.096 82 F CA 0.159 58.132 58.000 -0.045 0.000 1.275 82 F CB 0.055 39.039 39.000 -0.026 0.000 1.008 82 F HN 0.006 nan 8.300 nan 0.000 0.480 83 I N -0.430 120.220 120.570 0.133 0.000 2.836 83 I HA 0.081 4.251 4.170 -0.000 0.000 0.285 83 I C 1.013 177.083 176.117 -0.079 0.000 1.174 83 I CA -0.634 60.694 61.300 0.048 0.000 1.405 83 I CB 0.898 38.958 38.000 0.100 0.000 1.385 83 I HN -0.017 nan 8.210 nan 0.000 0.594 84 K N 2.796 123.146 120.400 -0.083 0.000 2.057 84 K HA 0.099 4.419 4.320 -0.000 0.000 0.206 84 K C -1.723 174.842 176.600 -0.058 0.000 1.050 84 K CA 0.802 57.036 56.287 -0.088 0.000 0.935 84 K CB -1.755 30.699 32.500 -0.077 0.000 0.715 84 K HN 0.564 nan 8.250 nan 0.000 0.439 85 P HA -0.010 nan 4.420 nan 0.000 0.268 85 P C -0.860 176.424 177.300 -0.027 0.000 1.205 85 P CA 0.256 63.337 63.100 -0.031 0.000 0.771 85 P CB 0.579 32.263 31.700 -0.026 0.000 0.858 86 K N 1.333 121.721 120.400 -0.020 0.000 2.298 86 K HA 0.315 4.635 4.320 -0.000 0.000 0.280 86 K C -0.598 176.004 176.600 0.002 0.000 1.032 86 K CA -0.563 55.715 56.287 -0.014 0.000 0.958 86 K CB 0.643 33.139 32.500 -0.006 0.000 0.978 86 K HN 0.181 nan 8.250 nan 0.000 0.472 87 V N 2.638 122.554 119.914 0.003 0.000 2.347 87 V HA 0.139 4.259 4.120 -0.000 0.000 0.280 87 V C -0.124 176.001 176.094 0.052 0.000 1.021 87 V CA -0.716 61.598 62.300 0.023 0.000 0.847 87 V CB 1.381 33.211 31.823 0.012 0.000 0.990 87 V HN 0.729 nan 8.190 nan 0.000 0.444 88 S N 3.347 119.102 115.700 0.092 0.000 2.586 88 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 88 S C 0.355 175.059 174.600 0.172 0.000 1.281 88 S CA -0.573 57.725 58.200 0.163 0.000 1.035 88 S CB 1.404 64.744 63.200 0.234 0.000 0.962 88 S HN 0.954 nan 8.310 nan 0.000 0.512 89 T N -0.080 114.591 114.554 0.195 0.000 2.863 89 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 89 T C -0.806 174.017 174.700 0.206 0.000 1.009 89 T CA -0.796 61.406 62.100 0.170 0.000 0.989 89 T CB 0.679 69.607 68.868 0.100 0.000 1.004 89 T HN 0.325 nan 8.240 nan 0.000 0.455 90 I N 1.899 122.550 120.570 0.135 0.000 2.478 90 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 90 I C -0.011 176.092 176.117 -0.025 0.000 1.042 90 I CA -0.978 60.331 61.300 0.015 0.000 1.067 90 I CB 1.314 39.135 38.000 -0.299 0.000 1.233 90 I HN 0.930 nan 8.210 nan 0.000 0.431 91 C N 8.322 127.620 119.300 -0.003 0.000 2.325 91 C HA 0.661 5.121 4.460 -0.000 0.000 0.347 91 C C 0.013 174.981 174.990 -0.037 0.000 1.263 91 C CA -0.159 58.856 59.018 -0.004 0.000 1.806 91 C CB -1.015 26.735 27.740 0.016 0.000 2.405 91 C HN 0.573 nan 8.230 nan 0.000 0.537 92 I N 6.820 127.368 120.570 -0.037 0.000 2.418 92 I HA 0.591 4.761 4.170 -0.000 0.000 0.287 92 I C 0.992 177.107 176.117 -0.004 0.000 1.008 92 I CA 1.300 62.575 61.300 -0.042 0.000 1.104 92 I CB 1.607 39.567 38.000 -0.066 0.000 1.264 92 I HN 1.039 nan 8.210 nan 0.000 0.438 93 G N 5.764 114.565 108.800 0.001 0.000 4.610 93 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.323 93 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.323 93 G C 0.012 174.929 174.900 0.027 0.000 1.377 93 G CA 0.736 45.846 45.100 0.016 0.000 1.023 93 G HN 0.596 nan 8.290 nan 0.000 0.755 94 M N 0.711 120.332 119.600 0.035 0.000 2.324 94 M HA 0.799 5.279 4.480 -0.000 0.000 0.288 94 M C -0.857 175.466 176.300 0.038 0.000 1.097 94 M CA 0.221 55.549 55.300 0.046 0.000 0.928 94 M CB 2.183 34.822 32.600 0.065 0.000 1.648 94 M HN 1.839 nan 8.290 nan 0.000 0.460 95 A N 3.831 126.669 122.820 0.029 0.000 2.483 95 A HA 0.915 5.235 4.320 -0.000 0.000 0.308 95 A C -0.911 176.665 177.584 -0.012 0.000 1.291 95 A CA -0.185 51.864 52.037 0.020 0.000 0.774 95 A CB 0.136 19.150 19.000 0.024 0.000 1.134 95 A HN 1.187 nan 8.150 nan 0.000 0.471 96 A N 1.696 124.499 122.820 -0.029 0.000 2.340 96 A HA 0.881 5.201 4.320 -0.000 0.000 0.331 96 A C 0.855 178.360 177.584 -0.133 0.000 1.140 96 A CA 0.374 52.340 52.037 -0.118 0.000 0.801 96 A CB 0.872 19.803 19.000 -0.115 0.000 1.234 96 A HN 2.223 nan 8.150 nan 0.000 0.469 97 S N -0.022 115.518 115.700 -0.267 0.000 4.112 97 S HA -0.262 4.208 4.470 -0.000 0.000 0.602 97 S C 1.593 176.191 174.600 -0.002 0.000 1.939 97 S CA 1.738 59.819 58.200 -0.199 0.000 4.230 97 S CB -1.062 62.056 63.200 -0.136 0.000 0.245 97 S HN 0.893 nan 8.310 nan 0.000 0.530 98 M N 1.660 121.279 119.600 0.032 0.000 2.358 98 M HA -0.012 4.468 4.480 -0.000 0.000 0.264 98 M C 2.225 178.614 176.300 0.148 0.000 1.064 98 M CA 1.964 57.316 55.300 0.087 0.000 1.093 98 M CB -2.167 30.452 32.600 0.033 0.000 1.401 98 M HN 0.696 nan 8.290 nan 0.000 0.440 99 G N -0.401 108.449 108.800 0.084 0.000 2.403 99 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 99 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 99 G C 1.641 176.591 174.900 0.083 0.000 1.154 99 G CA 0.898 46.047 45.100 0.081 0.000 0.784 99 G HN 0.535 nan 8.290 nan 0.000 0.538 100 A N 0.247 123.104 122.820 0.062 0.000 1.929 100 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 100 A C 2.097 179.738 177.584 0.095 0.000 1.176 100 A CA 1.206 53.272 52.037 0.048 0.000 0.628 100 A CB -0.478 18.519 19.000 -0.005 0.000 0.816 100 A HN 0.325 nan 8.150 nan 0.000 0.444 101 F N 0.795 120.744 119.950 -0.001 0.000 2.095 101 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 101 F C 1.938 177.774 175.800 0.062 0.000 1.104 101 F CA 1.863 59.869 58.000 0.010 0.000 1.232 101 F CB -0.276 38.713 39.000 -0.018 0.000 0.987 101 F HN 0.144 nan 8.300 nan 0.000 0.475 102 L N -0.592 120.750 121.223 0.198 0.000 2.046 102 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 102 L C 2.429 179.334 176.870 0.058 0.000 1.077 102 L CA 0.945 55.874 54.840 0.148 0.000 0.747 102 L CB -0.920 41.250 42.059 0.185 0.000 0.896 102 L HN 0.274 nan 8.230 nan 0.000 0.432 103 L N 0.671 121.924 121.223 0.051 0.000 2.013 103 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 103 L C 2.564 179.431 176.870 -0.005 0.000 1.073 103 L CA 2.190 57.050 54.840 0.033 0.000 0.753 103 L CB -0.717 41.362 42.059 0.033 0.000 0.890 103 L HN 0.153 nan 8.230 nan 0.000 0.432 104 A N -0.891 121.900 122.820 -0.048 0.000 2.121 104 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 104 A C 2.227 179.746 177.584 -0.109 0.000 1.154 104 A CA 1.217 53.203 52.037 -0.085 0.000 0.679 104 A CB -0.943 17.989 19.000 -0.113 0.000 0.795 104 A HN 0.590 nan 8.150 nan 0.000 0.458 105 A N -0.268 122.490 122.820 -0.104 0.000 2.251 105 A HA 0.459 4.779 4.320 -0.000 0.000 0.209 105 A C 1.399 178.968 177.584 -0.024 0.000 1.187 105 A CA 0.551 52.570 52.037 -0.031 0.000 0.823 105 A CB -0.855 18.215 19.000 0.117 0.000 0.846 105 A HN 0.663 nan 8.150 nan 0.000 0.486 106 G N -0.124 108.667 108.800 -0.016 0.000 2.614 106 G HA2 0.319 4.279 3.960 -0.000 0.000 0.239 106 G HA3 0.319 4.279 3.960 -0.000 0.000 0.239 106 G C -0.014 174.871 174.900 -0.024 0.000 1.240 106 G CA -0.131 44.967 45.100 -0.004 0.000 0.842 106 G HN 0.434 nan 8.290 nan 0.000 0.584 107 E N -0.195 119.996 120.200 -0.015 0.000 2.502 107 E HA 0.072 4.422 4.350 -0.000 0.000 0.261 107 E C 0.464 177.039 176.600 -0.042 0.000 0.974 107 E CA -0.085 56.300 56.400 -0.026 0.000 0.936 107 E CB 0.497 30.191 29.700 -0.010 0.000 0.926 107 E HN 0.299 nan 8.360 nan 0.000 0.459 108 K N 3.052 123.423 120.400 -0.048 0.000 2.472 108 K HA 0.226 4.546 4.320 -0.000 0.000 0.280 108 K C 0.822 177.378 176.600 -0.073 0.000 1.028 108 K CA 1.403 57.653 56.287 -0.062 0.000 1.045 108 K CB -0.043 32.427 32.500 -0.050 0.000 0.902 108 K HN 0.701 nan 8.250 nan 0.000 0.478 109 G N 3.835 112.567 108.800 -0.113 0.000 2.213 109 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.236 109 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.236 109 G C 0.246 175.019 174.900 -0.212 0.000 0.991 109 G CA 0.167 45.185 45.100 -0.136 0.000 0.629 109 G HN 0.525 nan 8.290 nan 0.000 0.517 110 K N 0.468 120.752 120.400 -0.193 0.000 2.646 110 K HA 0.277 4.597 4.320 -0.000 0.000 0.206 110 K C 0.543 177.010 176.600 -0.222 0.000 1.069 110 K CA -0.257 55.935 56.287 -0.159 0.000 1.067 110 K CB 0.700 33.254 32.500 0.090 0.000 0.807 110 K HN 0.431 nan 8.250 nan 0.000 0.482 111 R N 0.732 120.987 120.500 -0.410 0.000 2.265 111 R HA 0.380 4.720 4.340 -0.000 0.000 0.328 111 R C -0.800 175.278 176.300 -0.369 0.000 0.969 111 R CA -0.464 55.507 56.100 -0.215 0.000 0.832 111 R CB 0.725 30.950 30.300 -0.126 0.000 1.139 111 R HN -0.072 nan 8.270 nan 0.000 0.457 112 Y N 0.511 120.803 120.300 -0.014 0.000 2.630 112 Y HA 0.787 5.337 4.550 -0.000 0.000 0.337 112 Y C 0.078 175.955 175.900 -0.039 0.000 1.051 112 Y CA -1.184 56.900 58.100 -0.027 0.000 1.121 112 Y CB 2.046 40.482 38.460 -0.040 0.000 1.299 112 Y HN 0.590 nan 8.280 nan 0.000 0.498 113 A N 0.974 123.879 122.820 0.141 0.000 2.574 113 A HA 0.690 5.010 4.320 -0.000 0.000 0.297 113 A C -1.690 175.914 177.584 0.033 0.000 1.062 113 A CA -0.804 51.266 52.037 0.054 0.000 0.686 113 A CB 1.028 20.049 19.000 0.035 0.000 1.285 113 A HN 0.712 nan 8.150 nan 0.000 0.403 114 L N 1.720 122.942 121.223 -0.003 0.000 2.436 114 L HA 0.257 4.597 4.340 -0.000 0.000 0.265 114 L C -1.388 175.483 176.870 0.003 0.000 1.168 114 L CA -1.734 53.099 54.840 -0.011 0.000 0.815 114 L CB 0.924 42.964 42.059 -0.031 0.000 1.109 114 L HN 0.532 nan 8.230 nan 0.000 0.462 115 P HA -0.167 nan 4.420 nan 0.000 0.217 115 P C 0.264 177.568 177.300 0.007 0.000 1.151 115 P CA 1.561 64.666 63.100 0.007 0.000 0.849 115 P CB 0.139 31.841 31.700 0.005 0.000 0.787 116 N N -1.886 116.816 118.700 0.003 0.000 2.238 116 N HA 0.058 4.798 4.740 -0.000 0.000 0.222 116 N C -0.071 175.443 175.510 0.007 0.000 1.133 116 N CA -0.188 52.864 53.050 0.004 0.000 0.854 116 N CB 0.065 38.552 38.487 0.001 0.000 1.041 116 N HN 0.139 nan 8.380 nan 0.000 0.510 117 S N -0.254 115.452 115.700 0.009 0.000 2.645 117 S HA 0.344 4.814 4.470 -0.000 0.000 0.266 117 S C -0.002 174.615 174.600 0.027 0.000 1.258 117 S CA -0.570 57.639 58.200 0.015 0.000 0.990 117 S CB 1.564 64.769 63.200 0.008 0.000 0.967 117 S HN 0.077 nan 8.310 nan 0.000 0.556 118 E N -0.385 119.840 120.200 0.042 0.000 2.277 118 E HA 0.665 5.015 4.350 -0.000 0.000 0.266 118 E C -1.535 175.099 176.600 0.057 0.000 0.901 118 E CA -1.095 55.346 56.400 0.068 0.000 0.782 118 E CB 2.198 31.972 29.700 0.123 0.000 1.228 118 E HN 0.443 nan 8.360 nan 0.000 0.424 119 V N 2.622 122.561 119.914 0.042 0.000 2.577 119 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 119 V C -0.628 175.415 176.094 -0.084 0.000 1.042 119 V CA -0.745 61.547 62.300 -0.013 0.000 0.872 119 V CB 1.811 33.622 31.823 -0.020 0.000 0.998 119 V HN 0.627 nan 8.190 nan 0.000 0.423 120 M N 7.294 126.783 119.600 -0.184 0.000 2.326 120 M HA 0.675 5.155 4.480 -0.000 0.000 0.306 120 M C -1.438 174.632 176.300 -0.383 0.000 1.054 120 M CA -0.538 54.507 55.300 -0.425 0.000 0.922 120 M CB 1.802 33.925 32.600 -0.794 0.000 1.632 120 M HN 0.809 nan 8.290 nan 0.000 0.436 121 I N 2.548 122.911 120.570 -0.345 0.000 2.646 121 I HA 0.762 4.932 4.170 -0.000 0.000 0.299 121 I C -0.871 175.153 176.117 -0.155 0.000 1.036 121 I CA -0.504 60.664 61.300 -0.220 0.000 1.074 121 I CB 2.423 40.370 38.000 -0.089 0.000 1.258 121 I HN 0.968 nan 8.210 nan 0.000 0.430 122 H N 2.270 121.276 119.070 -0.105 0.000 3.150 122 H HA 0.454 5.010 4.556 -0.000 0.000 0.270 122 H C -1.697 173.595 175.328 -0.060 0.000 1.573 122 H CA -1.205 54.787 56.048 -0.092 0.000 1.195 122 H CB 0.957 30.650 29.762 -0.115 0.000 1.874 122 H HN 0.733 nan 8.280 nan 0.000 0.691 123 Q N 0.149 119.923 119.800 -0.044 0.000 2.240 123 Q HA 0.551 4.891 4.340 -0.000 0.000 0.260 123 Q C -2.880 172.985 176.000 -0.224 0.000 1.018 123 Q CA -2.154 53.592 55.803 -0.096 0.000 0.898 123 Q CB 1.557 30.243 28.738 -0.087 0.000 1.301 123 Q HN 0.276 nan 8.270 nan 0.000 0.469 124 P HA 0.008 nan 4.420 nan 0.000 0.266 124 P C -1.110 176.096 177.300 -0.157 0.000 1.195 124 P CA 0.357 63.382 63.100 -0.125 0.000 0.768 124 P CB 0.397 32.041 31.700 -0.093 0.000 0.838 125 L N 2.037 123.179 121.223 -0.134 0.000 2.334 125 L HA 0.862 5.202 4.340 -0.000 0.000 0.273 125 L C 0.881 177.710 176.870 -0.068 0.000 1.013 125 L CA -0.177 54.594 54.840 -0.114 0.000 0.816 125 L CB 2.036 44.029 42.059 -0.110 0.000 1.278 125 L HN 0.538 nan 8.230 nan 0.000 0.431 126 G N 0.419 109.185 108.800 -0.056 0.000 2.561 126 G HA2 0.702 4.662 3.960 -0.000 0.000 0.310 126 G HA3 0.702 4.662 3.960 -0.000 0.000 0.310 126 G C -1.502 173.379 174.900 -0.032 0.000 1.292 126 G CA -0.041 45.035 45.100 -0.040 0.000 0.811 126 G HN 0.845 nan 8.290 nan 0.000 0.482 127 G N -1.968 106.817 108.800 -0.025 0.000 2.708 127 G HA2 0.952 4.912 3.960 -0.000 0.000 0.289 127 G HA3 0.952 4.912 3.960 -0.000 0.000 0.289 127 G C -1.225 173.664 174.900 -0.018 0.000 1.416 127 G CA 0.168 45.256 45.100 -0.020 0.000 0.829 127 G HN 1.997 nan 8.290 nan 0.000 0.480 128 A N -0.211 122.600 122.820 -0.015 0.000 2.547 128 A HA 0.747 5.066 4.320 -0.000 0.000 0.298 128 A C -1.298 176.280 177.584 -0.010 0.000 1.062 128 A CA -0.466 51.563 52.037 -0.013 0.000 0.748 128 A CB 1.882 20.874 19.000 -0.014 0.000 1.288 128 A HN 0.661 nan 8.150 nan 0.000 0.396 129 Q N 0.101 119.895 119.800 -0.009 0.000 2.379 129 Q HA 0.806 5.146 4.340 -0.000 0.000 0.278 129 Q C 0.267 176.264 176.000 -0.006 0.000 1.068 129 Q CA 0.575 56.373 55.803 -0.007 0.000 0.816 129 Q CB 2.370 31.104 28.738 -0.006 0.000 1.387 129 Q HN 2.522 nan 8.270 nan 0.000 0.413 130 G N 0.708 109.505 108.800 -0.006 0.000 2.295 130 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.195 130 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.195 130 G C -1.193 173.704 174.900 -0.005 0.000 1.269 130 G CA -0.959 44.138 45.100 -0.005 0.000 1.170 130 G HN 0.488 nan 8.290 nan 0.000 0.511 131 Q N 0.234 120.031 119.800 -0.005 0.000 2.394 131 Q HA 0.513 4.853 4.340 -0.000 0.000 0.248 131 Q C 1.759 177.756 176.000 -0.005 0.000 0.992 131 Q CA 0.107 55.907 55.803 -0.005 0.000 0.888 131 Q CB 1.361 30.096 28.738 -0.004 0.000 1.257 131 Q HN 1.162 nan 8.270 nan 0.000 0.462 132 A N 1.567 124.384 122.820 -0.005 0.000 1.903 132 A HA -0.279 4.040 4.320 -0.000 0.000 0.219 132 A C 2.107 179.688 177.584 -0.006 0.000 1.191 132 A CA 2.613 54.647 52.037 -0.005 0.000 0.638 132 A CB -1.388 17.609 19.000 -0.005 0.000 0.823 132 A HN 0.954 nan 8.150 nan 0.000 0.451 133 T N -2.368 112.183 114.554 -0.005 0.000 2.881 133 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 133 T C 1.563 176.260 174.700 -0.006 0.000 1.068 133 T CA 1.579 63.676 62.100 -0.005 0.000 1.131 133 T CB -0.342 68.524 68.868 -0.004 0.000 0.871 133 T HN 0.653 nan 8.240 nan 0.000 0.479 134 E N 0.712 120.908 120.200 -0.006 0.000 2.107 134 E HA 0.088 4.437 4.350 -0.000 0.000 0.191 134 E C 2.125 178.720 176.600 -0.008 0.000 0.982 134 E CA 0.819 57.215 56.400 -0.007 0.000 0.809 134 E CB -0.224 29.473 29.700 -0.006 0.000 0.756 134 E HN 0.542 nan 8.360 nan 0.000 0.459 135 I N 1.162 121.727 120.570 -0.008 0.000 2.315 135 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 135 I C 2.592 178.703 176.117 -0.010 0.000 1.117 135 I CA 1.058 62.352 61.300 -0.010 0.000 1.404 135 I CB -0.175 37.819 38.000 -0.009 0.000 1.071 135 I HN 0.147 nan 8.210 nan 0.000 0.419 136 E N 1.463 121.658 120.200 -0.009 0.000 2.077 136 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 136 E C 2.319 178.913 176.600 -0.010 0.000 0.989 136 E CA 1.199 57.594 56.400 -0.009 0.000 0.800 136 E CB 0.189 29.885 29.700 -0.008 0.000 0.746 136 E HN 0.300 nan 8.360 nan 0.000 0.452 137 I N 1.452 122.017 120.570 -0.009 0.000 2.163 137 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 137 I C 2.614 178.724 176.117 -0.012 0.000 1.085 137 I CA 1.458 62.753 61.300 -0.010 0.000 1.347 137 I CB -1.654 36.341 38.000 -0.009 0.000 1.044 137 I HN 0.181 nan 8.210 nan 0.000 0.408 138 A N 0.825 123.637 122.820 -0.013 0.000 1.902 138 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 138 A C 2.588 180.160 177.584 -0.019 0.000 1.181 138 A CA 2.025 54.052 52.037 -0.016 0.000 0.623 138 A CB -0.799 18.191 19.000 -0.016 0.000 0.818 138 A HN 0.425 nan 8.150 nan 0.000 0.443 139 A N -0.123 122.686 122.820 -0.018 0.000 1.877 139 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 139 A C 2.124 179.697 177.584 -0.019 0.000 1.186 139 A CA 1.863 53.889 52.037 -0.019 0.000 0.620 139 A CB -0.480 18.510 19.000 -0.016 0.000 0.822 139 A HN 0.532 nan 8.150 nan 0.000 0.443 140 K N -0.873 119.517 120.400 -0.016 0.000 2.063 140 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 140 K C 2.400 178.989 176.600 -0.018 0.000 1.048 140 K CA 1.582 57.860 56.287 -0.015 0.000 0.928 140 K CB -0.194 32.299 32.500 -0.012 0.000 0.713 140 K HN 0.509 nan 8.250 nan 0.000 0.442 141 R N 1.292 121.780 120.500 -0.020 0.000 2.073 141 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 141 R C 2.272 178.553 176.300 -0.030 0.000 1.134 141 R CA 1.363 57.449 56.100 -0.023 0.000 0.952 141 R CB -0.295 29.992 30.300 -0.022 0.000 0.850 141 R HN 0.195 nan 8.270 nan 0.000 0.433 142 I N 0.711 121.262 120.570 -0.033 0.000 2.394 142 I HA -0.245 3.924 4.170 -0.000 0.000 0.251 142 I C 1.799 177.890 176.117 -0.042 0.000 1.136 142 I CA 1.092 62.367 61.300 -0.042 0.000 1.425 142 I CB 0.097 38.071 38.000 -0.043 0.000 1.079 142 I HN 0.323 nan 8.210 nan 0.000 0.425 143 L N 0.025 121.228 121.223 -0.033 0.000 2.093 143 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 143 L C 2.422 179.275 176.870 -0.029 0.000 1.085 143 L CA 1.043 55.866 54.840 -0.029 0.000 0.755 143 L CB -0.415 41.631 42.059 -0.022 0.000 0.904 143 L HN 0.280 nan 8.230 nan 0.000 0.435 144 L N -0.635 120.572 121.223 -0.027 0.000 2.093 144 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 144 L C 2.483 179.331 176.870 -0.037 0.000 1.085 144 L CA 1.032 55.856 54.840 -0.026 0.000 0.755 144 L CB -0.313 41.733 42.059 -0.021 0.000 0.904 144 L HN 0.287 nan 8.230 nan 0.000 0.435 145 L N -0.570 120.624 121.223 -0.049 0.000 2.017 145 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 145 L C 2.876 179.696 176.870 -0.084 0.000 1.073 145 L CA 1.239 56.035 54.840 -0.073 0.000 0.745 145 L CB -0.581 41.430 42.059 -0.080 0.000 0.894 145 L HN 0.300 nan 8.230 nan 0.000 0.432 146 R N 0.406 120.866 120.500 -0.066 0.000 2.083 146 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 146 R C 1.811 178.089 176.300 -0.038 0.000 1.137 146 R CA 2.113 58.179 56.100 -0.056 0.000 0.951 146 R CB -0.339 29.936 30.300 -0.042 0.000 0.851 146 R HN 0.378 nan 8.270 nan 0.000 0.434 147 D N 0.581 120.965 120.400 -0.027 0.000 2.123 147 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 147 D C 1.787 178.081 176.300 -0.010 0.000 0.992 147 D CA 1.267 55.259 54.000 -0.012 0.000 0.833 147 D CB -0.166 40.629 40.800 -0.010 0.000 0.954 147 D HN 0.331 nan 8.370 nan 0.000 0.455 148 K N 0.626 121.010 120.400 -0.028 0.000 2.026 148 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 148 K C 2.357 178.940 176.600 -0.028 0.000 1.048 148 K CA 0.691 56.961 56.287 -0.027 0.000 0.929 148 K CB -0.090 32.381 32.500 -0.049 0.000 0.713 148 K HN 0.074 nan 8.250 nan 0.000 0.439 149 L N 0.941 122.112 121.223 -0.087 0.000 2.056 149 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 149 L C 2.088 179.023 176.870 0.109 0.000 1.078 149 L CA 0.872 55.653 54.840 -0.098 0.000 0.749 149 L CB -0.568 41.303 42.059 -0.312 0.000 0.901 149 L HN 0.230 nan 8.230 nan 0.000 0.433 150 N N 0.482 119.214 118.700 0.052 0.000 2.166 150 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 150 N C 1.781 177.335 175.510 0.074 0.000 1.019 150 N CA 1.217 54.311 53.050 0.073 0.000 0.856 150 N CB -0.111 38.401 38.487 0.041 0.000 0.993 150 N HN 0.287 nan 8.380 nan 0.000 0.426 151 K N 0.150 120.584 120.400 0.056 0.000 2.097 151 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 151 K C 1.881 178.516 176.600 0.059 0.000 1.050 151 K CA 0.590 56.905 56.287 0.046 0.000 0.938 151 K CB 0.034 32.555 32.500 0.035 0.000 0.718 151 K HN -0.047 nan 8.250 nan 0.000 0.442 152 V N 1.476 121.447 119.914 0.095 0.000 2.379 152 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 152 V C 2.119 178.232 176.094 0.031 0.000 1.044 152 V CA 1.416 63.764 62.300 0.080 0.000 1.036 152 V CB -0.325 31.574 31.823 0.127 0.000 0.664 152 V HN 0.284 nan 8.190 nan 0.000 0.453 153 L N 0.053 121.334 121.223 0.096 0.000 2.046 153 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 153 L C 2.745 179.624 176.870 0.016 0.000 1.077 153 L CA 1.608 56.477 54.840 0.049 0.000 0.747 153 L CB -0.744 41.400 42.059 0.142 0.000 0.896 153 L HN 0.378 nan 8.230 nan 0.000 0.432 154 A N 0.070 122.905 122.820 0.024 0.000 1.883 154 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 154 A C 2.118 179.687 177.584 -0.025 0.000 1.186 154 A CA 1.863 53.894 52.037 -0.009 0.000 0.624 154 A CB -0.479 18.523 19.000 0.002 0.000 0.822 154 A HN 0.475 nan 8.150 nan 0.000 0.444 155 E N -0.750 119.446 120.200 -0.008 0.000 2.077 155 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 155 E C 2.291 178.876 176.600 -0.025 0.000 0.989 155 E CA 0.950 57.344 56.400 -0.010 0.000 0.800 155 E CB -0.132 29.576 29.700 0.013 0.000 0.746 155 E HN 0.349 nan 8.360 nan 0.000 0.452 156 R N 0.167 120.647 120.500 -0.035 0.000 2.115 156 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 156 R C 2.490 178.754 176.300 -0.060 0.000 1.100 156 R CA 1.713 57.782 56.100 -0.052 0.000 0.980 156 R CB -0.755 29.491 30.300 -0.089 0.000 0.875 156 R HN 0.354 nan 8.270 nan 0.000 0.445 157 T N -3.807 110.706 114.554 -0.069 0.000 3.051 157 T HA 0.179 4.529 4.350 -0.000 0.000 0.255 157 T C 1.489 176.112 174.700 -0.128 0.000 1.085 157 T CA 0.915 62.953 62.100 -0.103 0.000 1.109 157 T CB 0.436 69.212 68.868 -0.154 0.000 0.921 157 T HN 0.360 nan 8.240 nan 0.000 0.488 158 G N 0.857 109.594 108.800 -0.105 0.000 2.195 158 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 158 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 158 G C 0.027 174.856 174.900 -0.118 0.000 0.984 158 G CA -0.110 44.933 45.100 -0.096 0.000 0.633 158 G HN 0.620 nan 8.290 nan 0.000 0.525 159 Q N 1.376 121.074 119.800 -0.170 0.000 2.340 159 Q HA 0.368 4.708 4.340 -0.000 0.000 0.249 159 Q C -2.000 173.942 176.000 -0.098 0.000 0.957 159 Q CA -1.279 54.412 55.803 -0.186 0.000 0.882 159 Q CB 1.047 29.594 28.738 -0.318 0.000 1.235 159 Q HN 0.386 nan 8.270 nan 0.000 0.439 160 P HA -0.031 nan 4.420 nan 0.000 0.272 160 P C 0.725 178.014 177.300 -0.018 0.000 1.223 160 P CA -0.310 62.769 63.100 -0.035 0.000 0.784 160 P CB 0.782 32.467 31.700 -0.026 0.000 0.923 161 L N 2.274 123.493 121.223 -0.006 0.000 2.042 161 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 161 L C 2.198 179.078 176.870 0.017 0.000 1.076 161 L CA 1.995 56.840 54.840 0.009 0.000 0.749 161 L CB -1.138 40.926 42.059 0.009 0.000 0.893 161 L HN 0.317 nan 8.230 nan 0.000 0.432 162 E N -0.625 119.582 120.200 0.012 0.000 2.118 162 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 162 E C 2.285 178.903 176.600 0.029 0.000 0.992 162 E CA 1.555 57.965 56.400 0.017 0.000 0.804 162 E CB -0.372 29.335 29.700 0.012 0.000 0.741 162 E HN 0.457 nan 8.360 nan 0.000 0.458 163 V N 1.660 121.591 119.914 0.029 0.000 2.358 163 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 163 V C 2.380 178.532 176.094 0.098 0.000 1.047 163 V CA 1.075 63.408 62.300 0.055 0.000 1.035 163 V CB -0.332 31.510 31.823 0.030 0.000 0.658 163 V HN 0.201 nan 8.190 nan 0.000 0.452 164 I N 0.251 120.872 120.570 0.086 0.000 2.179 164 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 164 I C 2.518 178.687 176.117 0.087 0.000 1.088 164 I CA 1.661 63.033 61.300 0.120 0.000 1.357 164 I CB -1.306 36.748 38.000 0.091 0.000 1.051 164 I HN 0.467 nan 8.210 nan 0.000 0.409 165 E N 0.350 120.584 120.200 0.057 0.000 2.058 165 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 165 E C 2.344 178.966 176.600 0.037 0.000 0.997 165 E CA 1.429 57.853 56.400 0.039 0.000 0.801 165 E CB -0.245 29.470 29.700 0.026 0.000 0.746 165 E HN 0.388 nan 8.360 nan 0.000 0.450 166 R N 0.879 121.405 120.500 0.042 0.000 2.092 166 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 166 R C 1.256 177.580 176.300 0.040 0.000 1.119 166 R CA 1.680 57.802 56.100 0.037 0.000 0.970 166 R CB 0.099 30.422 30.300 0.038 0.000 0.864 166 R HN 0.041 nan 8.270 nan 0.000 0.440 167 D N -0.386 120.051 120.400 0.061 0.000 2.312 167 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 167 D C 1.258 177.567 176.300 0.015 0.000 0.964 167 D CA 1.559 55.586 54.000 0.045 0.000 0.877 167 D CB 0.218 41.074 40.800 0.094 0.000 0.924 167 D HN 0.434 nan 8.370 nan 0.000 0.515 168 T N -2.718 111.856 114.554 0.034 0.000 3.105 168 T HA 0.046 4.396 4.350 -0.000 0.000 0.253 168 T C 1.266 175.980 174.700 0.024 0.000 1.047 168 T CA -0.181 61.938 62.100 0.032 0.000 0.944 168 T CB 0.461 69.359 68.868 0.051 0.000 1.016 168 T HN -0.194 nan 8.240 nan 0.000 0.544 169 D N 2.034 122.443 120.400 0.015 0.000 2.123 169 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 169 D C 1.099 177.399 176.300 -0.000 0.000 0.992 169 D CA 1.161 55.163 54.000 0.004 0.000 0.833 169 D CB 0.312 41.116 40.800 0.007 0.000 0.954 169 D HN 0.487 nan 8.370 nan 0.000 0.455 170 R N -0.382 120.125 120.500 0.012 0.000 2.922 170 R HA 0.327 4.666 4.340 -0.000 0.000 0.256 170 R C -0.970 175.349 176.300 0.032 0.000 1.138 170 R CA -0.910 55.203 56.100 0.021 0.000 0.995 170 R CB 0.300 30.615 30.300 0.026 0.000 1.226 170 R HN -0.094 nan 8.270 nan 0.000 0.481 171 D N 1.786 122.215 120.400 0.049 0.000 2.502 171 D HA -0.032 4.608 4.640 -0.000 0.000 0.249 171 D C -0.355 175.869 176.300 -0.127 0.000 1.188 171 D CA 0.889 54.861 54.000 -0.046 0.000 0.890 171 D CB 0.084 40.911 40.800 0.045 0.000 1.140 171 D HN 0.355 nan 8.370 nan 0.000 0.505 172 N N 3.096 121.627 118.700 -0.282 0.000 2.706 172 N HA 0.171 4.911 4.740 -0.000 0.000 0.240 172 N C -1.044 174.273 175.510 -0.322 0.000 1.039 172 N CA -0.581 52.343 53.050 -0.210 0.000 0.888 172 N CB 0.331 38.714 38.487 -0.173 0.000 1.128 172 N HN 0.071 nan 8.380 nan 0.000 0.512 173 F N 2.361 122.271 119.950 -0.066 0.000 2.420 173 F HA 0.376 4.903 4.527 -0.000 0.000 0.352 173 F C 0.594 176.348 175.800 -0.076 0.000 1.108 173 F CA -0.213 57.748 58.000 -0.066 0.000 1.162 173 F CB 1.082 40.056 39.000 -0.043 0.000 1.118 173 F HN 0.123 nan 8.300 nan 0.000 0.510 174 K N 1.561 122.006 120.400 0.074 0.000 2.426 174 K HA 0.500 4.820 4.320 -0.000 0.000 0.251 174 K C -0.492 176.131 176.600 0.039 0.000 0.941 174 K CA -0.954 55.342 56.287 0.015 0.000 0.808 174 K CB 2.157 34.613 32.500 -0.074 0.000 1.265 174 K HN 0.664 nan 8.250 nan 0.000 0.432 175 S N 0.413 116.130 115.700 0.028 0.000 2.634 175 S HA 0.280 4.750 4.470 -0.000 0.000 0.261 175 S C 1.276 175.888 174.600 0.022 0.000 1.271 175 S CA -0.148 58.068 58.200 0.027 0.000 0.985 175 S CB 1.257 64.469 63.200 0.020 0.000 0.968 175 S HN 0.702 nan 8.310 nan 0.000 0.568 176 A N 0.248 123.080 122.820 0.021 0.000 1.883 176 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 176 A C 2.156 179.753 177.584 0.021 0.000 1.186 176 A CA 1.830 53.880 52.037 0.020 0.000 0.624 176 A CB -1.330 17.682 19.000 0.019 0.000 0.822 176 A HN 1.000 nan 8.150 nan 0.000 0.444 177 E N -0.199 120.014 120.200 0.020 0.000 2.058 177 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 177 E C 1.947 178.565 176.600 0.030 0.000 0.997 177 E CA 1.522 57.935 56.400 0.022 0.000 0.801 177 E CB -0.158 29.553 29.700 0.019 0.000 0.746 177 E HN 0.753 nan 8.360 nan 0.000 0.450 178 E N -0.080 120.137 120.200 0.028 0.000 2.110 178 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 178 E C 2.017 178.649 176.600 0.054 0.000 0.988 178 E CA 0.811 57.232 56.400 0.034 0.000 0.804 178 E CB -0.118 29.587 29.700 0.008 0.000 0.745 178 E HN 0.340 nan 8.360 nan 0.000 0.458 179 A N 1.271 124.114 122.820 0.037 0.000 1.930 179 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 179 A C 2.150 179.787 177.584 0.088 0.000 1.175 179 A CA 0.953 53.024 52.037 0.057 0.000 0.627 179 A CB -0.422 18.594 19.000 0.027 0.000 0.815 179 A HN 0.222 nan 8.150 nan 0.000 0.443 180 L N 0.418 121.672 121.223 0.052 0.000 2.027 180 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 180 L C 1.949 178.846 176.870 0.045 0.000 1.074 180 L CA 2.387 57.246 54.840 0.032 0.000 0.745 180 L CB -0.838 41.229 42.059 0.013 0.000 0.898 180 L HN 0.518 nan 8.230 nan 0.000 0.433 181 E N -1.986 118.252 120.200 0.063 0.000 2.418 181 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 181 E C 1.550 178.212 176.600 0.104 0.000 1.026 181 E CA 0.815 57.254 56.400 0.064 0.000 0.862 181 E CB -0.142 29.594 29.700 0.061 0.000 0.799 181 E HN 0.593 nan 8.360 nan 0.000 0.518 182 Y N 0.205 120.498 120.300 -0.012 0.000 2.476 182 Y HA 0.146 4.696 4.550 -0.000 0.000 0.283 182 Y C 1.529 177.418 175.900 -0.018 0.000 1.109 182 Y CA 1.141 59.234 58.100 -0.012 0.000 1.246 182 Y CB 0.890 39.344 38.460 -0.009 0.000 1.068 182 Y HN 0.057 nan 8.280 nan 0.000 0.552 183 G N -0.221 108.608 108.800 0.048 0.000 2.138 183 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.193 183 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.193 183 G C 0.783 175.691 174.900 0.012 0.000 0.998 183 G CA 0.326 45.409 45.100 -0.029 0.000 0.668 183 G HN 0.374 nan 8.290 nan 0.000 0.516 184 L N 0.024 121.301 121.223 0.090 0.000 2.209 184 L HA 0.403 4.743 4.340 -0.000 0.000 0.207 184 L C 1.726 178.601 176.870 0.007 0.000 1.094 184 L CA 1.359 56.239 54.840 0.067 0.000 0.790 184 L CB -0.157 41.964 42.059 0.103 0.000 0.932 184 L HN 0.626 nan 8.230 nan 0.000 0.447 185 I N -5.812 114.756 120.570 -0.003 0.000 3.239 185 I HA 0.385 4.554 4.170 -0.000 0.000 0.314 185 I C -0.401 175.670 176.117 -0.078 0.000 1.126 185 I CA -0.794 60.477 61.300 -0.047 0.000 0.973 185 I CB 1.852 39.833 38.000 -0.031 0.000 1.252 185 I HN -0.237 nan 8.210 nan 0.000 0.463 186 D N 0.231 120.541 120.400 -0.150 0.000 2.455 186 D HA 0.171 4.811 4.640 -0.000 0.000 0.228 186 D C -0.017 176.189 176.300 -0.155 0.000 1.070 186 D CA 0.619 54.522 54.000 -0.160 0.000 0.881 186 D CB 1.203 41.871 40.800 -0.219 0.000 1.087 186 D HN 0.488 nan 8.370 nan 0.000 0.498 187 K N 0.611 120.900 120.400 -0.186 0.000 2.551 187 K HA 0.431 4.751 4.320 -0.000 0.000 0.269 187 K C -1.731 174.883 176.600 0.023 0.000 0.949 187 K CA -0.558 55.678 56.287 -0.083 0.000 0.849 187 K CB 2.245 34.685 32.500 -0.099 0.000 1.411 187 K HN -0.220 nan 8.250 nan 0.000 0.432 188 I N 4.448 125.050 120.570 0.054 0.000 2.336 188 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 188 I C -0.208 175.963 176.117 0.090 0.000 0.991 188 I CA -0.977 60.363 61.300 0.067 0.000 1.227 188 I CB 1.358 39.380 38.000 0.036 0.000 1.366 188 I HN 0.433 nan 8.210 nan 0.000 0.466 189 L N 6.851 128.126 121.223 0.086 0.000 2.363 189 L HA 0.138 4.478 4.340 -0.000 0.000 0.286 189 L C 1.338 178.218 176.870 0.017 0.000 1.106 189 L CA -0.160 54.707 54.840 0.046 0.000 0.859 189 L CB 0.404 42.456 42.059 -0.010 0.000 1.223 189 L HN 0.785 nan 8.230 nan 0.000 0.446 190 T N -0.848 113.718 114.554 0.019 0.000 3.000 190 T HA 0.283 4.633 4.350 -0.000 0.000 0.233 190 T C 0.681 175.382 174.700 0.001 0.000 1.036 190 T CA 0.793 62.899 62.100 0.010 0.000 1.333 190 T CB -0.111 68.765 68.868 0.013 0.000 1.048 190 T HN 0.669 nan 8.240 nan 0.000 0.425 191 H N 0.000 119.071 119.070 0.002 0.000 2.539 191 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 191 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 191 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496