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 3ktk_1_G 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 0.000 176.281 176.300 -0.031 0.000 2.045 18 D CA 0.000 54.003 54.000 0.006 0.000 0.868 18 D CB 0.000 40.831 40.800 0.051 0.000 0.688 19 I N 3.453 123.952 120.570 -0.117 0.000 2.286 19 I HA -0.130 4.041 4.170 0.001 0.000 0.248 19 I C 1.081 177.063 176.117 -0.225 0.000 1.115 19 I CA 1.683 62.851 61.300 -0.220 0.000 1.392 19 I CB -0.289 37.487 38.000 -0.373 0.000 1.065 19 I HN 0.577 nan 8.210 nan 0.000 0.418 20 Y N -0.563 119.742 120.300 0.008 0.000 2.263 20 Y HA -0.122 4.429 4.550 0.001 0.000 0.292 20 Y C 2.962 178.860 175.900 -0.004 0.000 1.130 20 Y CA 1.510 59.612 58.100 0.003 0.000 1.179 20 Y CB -1.262 37.201 38.460 0.005 0.000 0.998 20 Y HN 0.171 nan 8.280 nan 0.000 0.532 21 S N -0.072 115.708 115.700 0.134 0.000 2.419 21 S HA -0.225 4.245 4.470 0.001 0.000 0.233 21 S C 2.251 176.879 174.600 0.048 0.000 1.016 21 S CA 1.357 59.600 58.200 0.073 0.000 0.974 21 S CB -0.176 63.051 63.200 0.046 0.000 0.786 21 S HN 0.336 nan 8.310 nan 0.000 0.492 22 R N 1.111 121.627 120.500 0.026 0.000 2.073 22 R HA 0.185 4.525 4.340 0.001 0.000 0.229 22 R C 2.111 178.419 176.300 0.014 0.000 1.120 22 R CA 1.430 57.536 56.100 0.011 0.000 0.967 22 R CB -0.862 29.429 30.300 -0.014 0.000 0.862 22 R HN 0.481 nan 8.270 nan 0.000 0.436 23 L N 0.064 121.298 121.223 0.018 0.000 2.093 23 L HA -0.111 4.229 4.340 0.001 0.000 0.208 23 L C 2.132 179.004 176.870 0.003 0.000 1.085 23 L CA 0.659 55.501 54.840 0.004 0.000 0.755 23 L CB -0.527 41.543 42.059 0.018 0.000 0.904 23 L HN 0.222 nan 8.230 nan 0.000 0.435 24 L N 0.166 121.413 121.223 0.039 0.000 2.141 24 L HA -0.167 4.173 4.340 0.001 0.000 0.209 24 L C 2.338 179.251 176.870 0.072 0.000 1.094 24 L CA 1.699 56.574 54.840 0.057 0.000 0.763 24 L CB -0.429 41.677 42.059 0.078 0.000 0.908 24 L HN -0.012 nan 8.230 nan 0.000 0.437 25 K N -0.143 120.294 120.400 0.061 0.000 2.280 25 K HA -0.080 4.241 4.320 0.001 0.000 0.202 25 K C 0.999 177.618 176.600 0.032 0.000 1.047 25 K CA 1.124 57.446 56.287 0.059 0.000 0.942 25 K CB -0.212 32.314 32.500 0.043 0.000 0.739 25 K HN 0.385 nan 8.250 nan 0.000 0.457 26 D N 0.130 120.538 120.400 0.013 0.000 2.525 26 D HA 0.121 4.762 4.640 0.001 0.000 0.229 26 D C -0.716 175.573 176.300 -0.020 0.000 1.202 26 D CA -0.019 53.979 54.000 -0.004 0.000 0.828 26 D CB 0.334 41.130 40.800 -0.007 0.000 1.008 26 D HN 0.063 nan 8.370 nan 0.000 0.493 27 R N 0.274 120.768 120.500 -0.010 0.000 3.336 27 R HA -0.160 4.180 4.340 0.001 0.000 0.260 27 R C -0.353 175.906 176.300 -0.068 0.000 1.032 27 R CA 0.577 56.665 56.100 -0.020 0.000 0.693 27 R CB -2.008 28.280 30.300 -0.021 0.000 1.134 27 R HN 0.316 nan 8.270 nan 0.000 0.433 28 I N 1.315 121.823 120.570 -0.104 0.000 2.418 28 I HA 0.397 4.567 4.170 0.001 0.000 0.287 28 I C 0.357 176.372 176.117 -0.171 0.000 1.008 28 I CA -0.814 60.335 61.300 -0.251 0.000 1.104 28 I CB 1.650 39.398 38.000 -0.421 0.000 1.264 28 I HN 0.041 nan 8.210 nan 0.000 0.438 29 I N 6.226 126.705 120.570 -0.151 0.000 2.377 29 I HA 0.377 4.547 4.170 0.001 0.000 0.293 29 I C -0.190 175.900 176.117 -0.045 0.000 0.987 29 I CA -0.585 60.680 61.300 -0.057 0.000 1.185 29 I CB 1.680 39.675 38.000 -0.009 0.000 1.341 29 I HN 0.402 nan 8.210 nan 0.000 0.455 30 M N 6.926 126.523 119.600 -0.005 0.000 2.088 30 M HA 0.283 4.763 4.480 0.001 0.000 0.346 30 M C -1.010 175.288 176.300 -0.003 0.000 1.111 30 M CA -0.850 54.474 55.300 0.041 0.000 1.017 30 M CB 1.257 33.895 32.600 0.063 0.000 1.568 30 M HN 0.322 nan 8.290 nan 0.000 0.445 31 L N 5.068 126.321 121.223 0.050 0.000 2.353 31 L HA 0.554 4.894 4.340 0.001 0.000 0.269 31 L C 0.393 177.286 176.870 0.038 0.000 1.085 31 L CA 0.301 55.160 54.840 0.031 0.000 0.938 31 L CB 0.463 42.557 42.059 0.059 0.000 1.312 31 L HN 0.761 nan 8.230 nan 0.000 0.429 32 G N 2.043 110.842 108.800 -0.001 0.000 4.547 32 G HA2 0.464 4.425 3.960 0.001 0.000 0.301 32 G HA3 0.464 4.425 3.960 0.001 0.000 0.301 32 G C -0.333 174.567 174.900 0.000 0.000 1.240 32 G CA 0.456 45.566 45.100 0.016 0.000 0.970 32 G HN 0.709 nan 8.290 nan 0.000 0.574 33 S N -1.352 114.348 115.700 0.000 0.000 2.615 33 S HA 0.776 5.247 4.470 0.001 0.000 0.269 33 S C -0.082 174.524 174.600 0.011 0.000 1.161 33 S CA -0.226 57.975 58.200 0.001 0.000 0.817 33 S CB 1.275 64.464 63.200 -0.018 0.000 1.131 33 S HN 1.113 nan 8.310 nan 0.000 0.467 34 A N 1.005 123.833 122.820 0.013 0.000 2.507 34 A HA 0.493 4.814 4.320 0.001 0.000 0.235 34 A C 0.242 177.835 177.584 0.015 0.000 1.070 34 A CA -0.296 51.752 52.037 0.018 0.000 0.768 34 A CB -0.618 18.393 19.000 0.018 0.000 1.011 34 A HN 0.789 nan 8.150 nan 0.000 0.502 35 I N 2.649 123.232 120.570 0.021 0.000 2.301 35 I HA 0.254 4.424 4.170 0.001 0.000 0.292 35 I C -0.361 175.764 176.117 0.015 0.000 1.046 35 I CA -0.331 60.982 61.300 0.021 0.000 1.282 35 I CB 0.492 38.512 38.000 0.033 0.000 1.409 35 I HN 0.812 nan 8.210 nan 0.000 0.484 36 D N 3.679 124.084 120.400 0.009 0.000 2.533 36 D HA 0.197 4.837 4.640 0.001 0.000 0.247 36 D C 0.259 176.561 176.300 0.005 0.000 1.056 36 D CA -0.662 53.341 54.000 0.005 0.000 1.054 36 D CB 0.912 41.713 40.800 0.002 0.000 1.400 36 D HN 0.200 nan 8.370 nan 0.000 0.533 37 D N -0.389 120.013 120.400 0.002 0.000 2.158 37 D HA -0.162 4.478 4.640 0.001 0.000 0.197 37 D C 1.338 177.637 176.300 -0.001 0.000 0.995 37 D CA 1.068 55.069 54.000 0.001 0.000 0.846 37 D CB -0.034 40.765 40.800 -0.001 0.000 0.941 37 D HN 0.326 nan 8.370 nan 0.000 0.456 38 N N 0.107 118.804 118.700 -0.004 0.000 2.039 38 N HA -0.106 4.634 4.740 0.001 0.000 0.193 38 N C 2.087 177.591 175.510 -0.010 0.000 1.044 38 N CA 0.639 53.683 53.050 -0.009 0.000 0.847 38 N CB -0.515 37.966 38.487 -0.011 0.000 1.030 38 N HN 0.070 nan 8.380 nan 0.000 0.422 39 V N 1.936 121.845 119.914 -0.009 0.000 2.287 39 V HA -0.253 3.868 4.120 0.001 0.000 0.248 39 V C 2.475 178.569 176.094 0.001 0.000 1.053 39 V CA 1.966 64.260 62.300 -0.010 0.000 1.027 39 V CB -1.074 30.745 31.823 -0.006 0.000 0.646 39 V HN 0.318 nan 8.190 nan 0.000 0.447 40 A N 0.506 123.332 122.820 0.010 0.000 1.883 40 A HA -0.257 4.063 4.320 0.001 0.000 0.217 40 A C 2.061 179.654 177.584 0.015 0.000 1.186 40 A CA 2.189 54.238 52.037 0.021 0.000 0.624 40 A CB -0.730 18.285 19.000 0.024 0.000 0.822 40 A HN 0.612 nan 8.150 nan 0.000 0.444 41 N N -0.115 118.589 118.700 0.005 0.000 2.166 41 N HA -0.115 4.625 4.740 0.001 0.000 0.186 41 N C 2.017 177.526 175.510 -0.002 0.000 1.019 41 N CA 1.455 54.505 53.050 0.000 0.000 0.856 41 N CB -0.503 37.981 38.487 -0.006 0.000 0.993 41 N HN 0.507 nan 8.380 nan 0.000 0.426 42 S N 0.761 116.457 115.700 -0.008 0.000 2.345 42 S HA -0.001 4.469 4.470 0.001 0.000 0.220 42 S C 1.921 176.520 174.600 -0.002 0.000 1.031 42 S CA 0.502 58.693 58.200 -0.015 0.000 0.996 42 S CB -0.086 63.098 63.200 -0.027 0.000 0.882 42 S HN 0.081 nan 8.310 nan 0.000 0.445 43 I N 1.789 122.363 120.570 0.006 0.000 2.163 43 I HA -0.115 4.056 4.170 0.001 0.000 0.243 43 I C 2.457 178.595 176.117 0.036 0.000 1.085 43 I CA 1.085 62.398 61.300 0.022 0.000 1.347 43 I CB -1.666 36.353 38.000 0.031 0.000 1.044 43 I HN 0.211 nan 8.210 nan 0.000 0.408 44 V N 0.673 120.607 119.914 0.032 0.000 2.343 44 V HA -0.261 3.859 4.120 0.001 0.000 0.247 44 V C 2.650 178.769 176.094 0.042 0.000 1.051 44 V CA 2.035 64.356 62.300 0.035 0.000 1.036 44 V CB -0.675 31.161 31.823 0.021 0.000 0.654 44 V HN 0.378 nan 8.190 nan 0.000 0.451 45 S N -0.734 114.985 115.700 0.032 0.000 2.356 45 S HA -0.269 4.201 4.470 0.001 0.000 0.223 45 S C 1.984 176.639 174.600 0.092 0.000 1.032 45 S CA 1.621 59.846 58.200 0.042 0.000 1.005 45 S CB -0.327 62.875 63.200 0.004 0.000 0.867 45 S HN 0.662 nan 8.310 nan 0.000 0.449 46 Q N 0.590 120.435 119.800 0.075 0.000 2.096 46 Q HA -0.070 4.271 4.340 0.001 0.000 0.204 46 Q C 2.227 178.329 176.000 0.170 0.000 0.982 46 Q CA 1.171 57.052 55.803 0.131 0.000 0.850 46 Q CB -0.412 28.369 28.738 0.073 0.000 0.901 46 Q HN 0.467 nan 8.270 nan 0.000 0.422 47 L N 0.233 121.521 121.223 0.107 0.000 2.017 47 L HA -0.220 4.120 4.340 0.001 0.000 0.208 47 L C 2.312 179.243 176.870 0.102 0.000 1.073 47 L CA 1.024 55.918 54.840 0.090 0.000 0.745 47 L CB -0.395 41.707 42.059 0.072 0.000 0.894 47 L HN 0.272 nan 8.230 nan 0.000 0.432 48 L N -1.580 119.713 121.223 0.117 0.000 2.093 48 L HA -0.231 4.109 4.340 0.001 0.000 0.208 48 L C 2.542 179.492 176.870 0.134 0.000 1.085 48 L CA 1.056 55.968 54.840 0.119 0.000 0.755 48 L CB -0.561 41.556 42.059 0.098 0.000 0.904 48 L HN 0.175 nan 8.230 nan 0.000 0.435 49 F N 1.074 121.036 119.950 0.020 0.000 2.051 49 F HA -0.231 4.297 4.527 0.001 0.000 0.296 49 F C 2.232 178.041 175.800 0.015 0.000 1.122 49 F CA 1.614 59.623 58.000 0.015 0.000 1.201 49 F CB -0.400 38.605 39.000 0.009 0.000 0.978 49 F HN -0.153 nan 8.300 nan 0.000 0.472 50 L N 0.044 121.220 121.223 -0.078 0.000 2.079 50 L HA -0.223 4.117 4.340 0.001 0.000 0.210 50 L C 2.732 179.510 176.870 -0.154 0.000 1.081 50 L CA 1.221 55.954 54.840 -0.177 0.000 0.752 50 L CB -1.286 40.766 42.059 -0.011 0.000 0.896 50 L HN 0.301 nan 8.230 nan 0.000 0.433 51 A N -0.150 122.629 122.820 -0.067 0.000 1.969 51 A HA -0.056 4.264 4.320 0.001 0.000 0.218 51 A C 2.517 180.059 177.584 -0.071 0.000 1.169 51 A CA 1.473 53.484 52.037 -0.043 0.000 0.635 51 A CB -0.476 18.536 19.000 0.019 0.000 0.810 51 A HN 0.395 nan 8.150 nan 0.000 0.445 52 A N -0.204 122.555 122.820 -0.102 0.000 1.897 52 A HA -0.101 4.219 4.320 0.001 0.000 0.215 52 A C 1.918 179.403 177.584 -0.164 0.000 1.181 52 A CA 1.446 53.420 52.037 -0.104 0.000 0.620 52 A CB -0.426 18.526 19.000 -0.080 0.000 0.821 52 A HN 0.587 nan 8.150 nan 0.000 0.443 53 E N -1.003 119.020 120.200 -0.294 0.000 2.106 53 E HA -0.119 4.232 4.350 0.001 0.000 0.192 53 E C -0.276 176.230 176.600 -0.157 0.000 0.984 53 E CA 1.095 57.331 56.400 -0.273 0.000 0.806 53 E CB 0.162 29.613 29.700 -0.415 0.000 0.750 53 E HN 0.473 nan 8.360 nan 0.000 0.458 54 D N -1.455 118.865 120.400 -0.134 0.000 2.318 54 D HA 0.049 4.689 4.640 0.001 0.000 0.233 54 D C -2.370 173.888 176.300 -0.069 0.000 1.348 54 D CA -1.431 52.518 54.000 -0.086 0.000 0.983 54 D CB 1.339 42.095 40.800 -0.074 0.000 1.416 54 D HN -0.156 nan 8.370 nan 0.000 0.558 55 P HA 0.013 nan 4.420 nan 0.000 0.247 55 P C 0.538 177.811 177.300 -0.046 0.000 1.225 55 P CA 0.452 63.522 63.100 -0.051 0.000 0.768 55 P CB 0.866 32.536 31.700 -0.050 0.000 1.020 56 E N 0.332 120.507 120.200 -0.041 0.000 2.207 56 E HA 0.102 4.452 4.350 0.001 0.000 0.197 56 E C 0.640 177.224 176.600 -0.027 0.000 0.914 56 E CA 0.354 56.734 56.400 -0.033 0.000 0.914 56 E CB -0.252 29.430 29.700 -0.029 0.000 0.893 56 E HN 0.316 nan 8.360 nan 0.000 0.479 57 K N 2.921 123.304 120.400 -0.028 0.000 2.451 57 K HA 0.002 4.322 4.320 0.001 0.000 0.280 57 K C 0.644 177.235 176.600 -0.016 0.000 1.020 57 K CA 0.121 56.396 56.287 -0.020 0.000 1.008 57 K CB 0.409 32.894 32.500 -0.025 0.000 0.917 57 K HN 0.214 nan 8.250 nan 0.000 0.478 58 E N 3.315 123.513 120.200 -0.004 0.000 2.409 58 E HA 0.157 4.507 4.350 0.001 0.000 0.257 58 E C -0.462 176.141 176.600 0.005 0.000 1.150 58 E CA -0.265 56.138 56.400 0.006 0.000 0.942 58 E CB 0.610 30.324 29.700 0.024 0.000 0.979 58 E HN 0.368 nan 8.360 nan 0.000 0.447 59 I N 0.920 121.497 120.570 0.012 0.000 2.646 59 I HA 0.231 4.402 4.170 0.001 0.000 0.299 59 I C -0.597 175.533 176.117 0.022 0.000 1.036 59 I CA -1.032 60.271 61.300 0.006 0.000 1.074 59 I CB 2.275 40.279 38.000 0.007 0.000 1.258 59 I HN 0.431 nan 8.210 nan 0.000 0.430 60 S N 5.068 120.762 115.700 -0.010 0.000 2.449 60 S HA 0.508 4.978 4.470 0.001 0.000 0.310 60 S C -0.780 173.795 174.600 -0.040 0.000 1.096 60 S CA -0.418 57.790 58.200 0.014 0.000 1.095 60 S CB 1.387 64.588 63.200 0.002 0.000 1.007 60 S HN 0.357 nan 8.310 nan 0.000 0.474 61 L N 5.541 126.819 121.223 0.092 0.000 2.277 61 L HA 0.492 4.833 4.340 0.001 0.000 0.284 61 L C -1.571 175.469 176.870 0.283 0.000 1.028 61 L CA -0.380 54.523 54.840 0.106 0.000 0.835 61 L CB -0.027 42.094 42.059 0.103 0.000 1.215 61 L HN 0.498 nan 8.230 nan 0.000 0.425 62 Y N 5.894 126.233 120.300 0.066 0.000 2.336 62 Y HA 0.431 4.981 4.550 0.000 0.000 0.335 62 Y C 0.299 176.235 175.900 0.061 0.000 1.046 62 Y CA -1.008 57.132 58.100 0.066 0.000 1.198 62 Y CB 0.707 39.208 38.460 0.069 0.000 1.182 62 Y HN 0.417 nan 8.280 nan 0.000 0.502 63 I N 3.626 124.317 120.570 0.202 0.000 2.406 63 I HA 0.291 4.462 4.170 0.001 0.000 0.290 63 I C -0.233 175.938 176.117 0.089 0.000 0.999 63 I CA -0.655 60.721 61.300 0.127 0.000 1.124 63 I CB 1.703 39.768 38.000 0.107 0.000 1.289 63 I HN 0.467 nan 8.210 nan 0.000 0.441 64 N N 3.868 122.615 118.700 0.079 0.000 2.732 64 N HA 0.205 4.945 4.740 0.001 0.000 0.235 64 N C -1.582 173.960 175.510 0.052 0.000 1.466 64 N CA -0.133 52.953 53.050 0.061 0.000 0.751 64 N CB 1.084 39.609 38.487 0.064 0.000 1.317 64 N HN 0.584 nan 8.380 nan 0.000 0.525 65 S N 1.153 116.882 115.700 0.048 0.000 2.549 65 S HA 0.649 5.119 4.470 0.001 0.000 0.280 65 S C -2.294 172.326 174.600 0.034 0.000 1.109 65 S CA -1.377 56.847 58.200 0.041 0.000 0.905 65 S CB 1.680 64.907 63.200 0.044 0.000 1.081 65 S HN 0.262 nan 8.310 nan 0.000 0.477 66 P HA 0.295 nan 4.420 nan 0.000 0.251 66 P C 0.855 178.164 177.300 0.014 0.000 1.223 66 P CA 0.840 63.955 63.100 0.024 0.000 0.796 66 P CB -0.095 31.627 31.700 0.036 0.000 1.068 67 G N -1.044 107.771 108.800 0.025 0.000 2.428 67 G HA2 0.276 4.236 3.960 0.001 0.000 0.202 67 G HA3 0.276 4.236 3.960 0.001 0.000 0.202 67 G C -0.207 174.714 174.900 0.035 0.000 1.247 67 G CA -0.282 44.837 45.100 0.032 0.000 1.020 67 G HN 0.597 nan 8.290 nan 0.000 0.529 68 G N -1.628 107.193 108.800 0.035 0.000 2.513 68 G HA2 0.579 4.539 3.960 0.001 0.000 0.182 68 G HA3 0.579 4.539 3.960 0.001 0.000 0.182 68 G C 0.258 175.166 174.900 0.012 0.000 1.190 68 G CA 0.979 46.094 45.100 0.025 0.000 0.987 68 G HN 2.299 nan 8.290 nan 0.000 0.479 69 S N -0.093 115.610 115.700 0.005 0.000 2.537 69 S HA 0.253 4.724 4.470 0.001 0.000 0.286 69 S C 1.789 176.377 174.600 -0.019 0.000 1.299 69 S CA 0.110 58.306 58.200 -0.007 0.000 1.067 69 S CB 0.003 63.201 63.200 -0.004 0.000 0.864 69 S HN 0.478 nan 8.310 nan 0.000 0.494 70 I N 3.894 124.439 120.570 -0.042 0.000 2.202 70 I HA -0.151 4.020 4.170 0.001 0.000 0.242 70 I C 2.708 178.789 176.117 -0.059 0.000 1.091 70 I CA 1.590 62.843 61.300 -0.079 0.000 1.368 70 I CB -0.803 37.136 38.000 -0.103 0.000 1.058 70 I HN 0.864 nan 8.210 nan 0.000 0.410 71 T N -0.792 113.741 114.554 -0.035 0.000 2.915 71 T HA -0.046 4.304 4.350 0.001 0.000 0.269 71 T C 1.910 176.614 174.700 0.007 0.000 1.071 71 T CA 0.936 63.027 62.100 -0.015 0.000 1.132 71 T CB -0.324 68.537 68.868 -0.011 0.000 0.878 71 T HN 0.334 nan 8.240 nan 0.000 0.479 72 A N 1.737 124.561 122.820 0.007 0.000 1.897 72 A HA 0.356 4.676 4.320 0.001 0.000 0.215 72 A C 2.714 180.326 177.584 0.047 0.000 1.181 72 A CA 1.328 53.378 52.037 0.023 0.000 0.620 72 A CB -1.473 17.538 19.000 0.017 0.000 0.821 72 A HN 0.584 nan 8.150 nan 0.000 0.443 73 G N -0.979 107.847 108.800 0.044 0.000 2.408 73 G HA2 -0.147 3.814 3.960 0.001 0.000 0.217 73 G HA3 -0.147 3.814 3.960 0.001 0.000 0.217 73 G C 1.441 176.434 174.900 0.156 0.000 1.150 73 G CA 1.146 46.300 45.100 0.092 0.000 0.776 73 G HN 0.328 nan 8.290 nan 0.000 0.542 74 M N 1.085 120.746 119.600 0.102 0.000 2.319 74 M HA 0.162 4.643 4.480 0.001 0.000 0.265 74 M C 2.896 179.314 176.300 0.197 0.000 1.068 74 M CA 0.855 56.262 55.300 0.178 0.000 1.118 74 M CB -0.957 31.688 32.600 0.075 0.000 1.395 74 M HN 0.315 nan 8.290 nan 0.000 0.435 75 A N 0.732 123.623 122.820 0.118 0.000 1.873 75 A HA -0.113 4.207 4.320 0.001 0.000 0.215 75 A C 2.239 179.885 177.584 0.104 0.000 1.186 75 A CA 1.254 53.342 52.037 0.086 0.000 0.616 75 A CB -0.699 18.331 19.000 0.049 0.000 0.823 75 A HN 0.427 nan 8.150 nan 0.000 0.442 76 I N -2.033 118.614 120.570 0.127 0.000 2.179 76 I HA -0.254 3.917 4.170 0.001 0.000 0.242 76 I C 2.495 178.710 176.117 0.164 0.000 1.088 76 I CA 1.841 63.218 61.300 0.128 0.000 1.357 76 I CB -0.523 37.558 38.000 0.134 0.000 1.051 76 I HN 0.534 nan 8.210 nan 0.000 0.409 77 Y N 2.179 122.553 120.300 0.123 0.000 2.097 77 Y HA -0.347 4.203 4.550 0.001 0.000 0.282 77 Y C 2.227 178.197 175.900 0.116 0.000 1.152 77 Y CA 1.973 60.158 58.100 0.142 0.000 1.136 77 Y CB -0.432 38.182 38.460 0.257 0.000 0.975 77 Y HN 0.188 nan 8.280 nan 0.000 0.498 78 D N -0.851 119.610 120.400 0.102 0.000 2.149 78 D HA -0.154 4.486 4.640 0.001 0.000 0.198 78 D C 2.101 178.402 176.300 0.002 0.000 0.990 78 D CA 1.940 55.948 54.000 0.013 0.000 0.839 78 D CB -0.352 40.511 40.800 0.105 0.000 0.948 78 D HN 0.427 nan 8.370 nan 0.000 0.460 79 T N 0.358 114.929 114.554 0.029 0.000 2.857 79 T HA -0.040 4.310 4.350 0.001 0.000 0.266 79 T C 2.128 176.862 174.700 0.057 0.000 1.048 79 T CA 0.631 62.769 62.100 0.064 0.000 1.139 79 T CB -0.054 68.844 68.868 0.050 0.000 0.874 79 T HN 0.132 nan 8.240 nan 0.000 0.455 80 M N 0.893 120.481 119.600 -0.019 0.000 2.108 80 M HA -0.138 4.343 4.480 0.001 0.000 0.261 80 M C 2.553 178.797 176.300 -0.092 0.000 1.066 80 M CA 1.375 56.645 55.300 -0.050 0.000 1.107 80 M CB -0.294 32.261 32.600 -0.075 0.000 1.356 80 M HN 0.086 nan 8.290 nan 0.000 0.406 81 Q N -0.652 119.040 119.800 -0.180 0.000 2.123 81 Q HA -0.084 4.257 4.340 0.001 0.000 0.199 81 Q C 1.944 177.914 176.000 -0.049 0.000 0.966 81 Q CA 1.432 57.137 55.803 -0.163 0.000 0.845 81 Q CB -0.713 27.868 28.738 -0.262 0.000 0.907 81 Q HN 0.513 nan 8.270 nan 0.000 0.439 82 F N 2.304 122.195 119.950 -0.098 0.000 2.075 82 F HA -0.093 4.434 4.527 0.001 0.000 0.297 82 F C 1.277 177.051 175.800 -0.044 0.000 1.113 82 F CA 0.430 58.396 58.000 -0.056 0.000 1.218 82 F CB -0.147 38.831 39.000 -0.037 0.000 0.984 82 F HN 0.021 nan 8.300 nan 0.000 0.472 83 I N -0.307 120.279 120.570 0.026 0.000 2.892 83 I HA 0.055 4.225 4.170 0.001 0.000 0.287 83 I C 1.146 177.180 176.117 -0.138 0.000 1.205 83 I CA -0.659 60.607 61.300 -0.056 0.000 1.409 83 I CB 0.738 38.776 38.000 0.063 0.000 1.367 83 I HN -0.037 nan 8.210 nan 0.000 0.597 84 K N 3.696 124.011 120.400 -0.142 0.000 2.025 84 K HA 0.129 4.449 4.320 0.001 0.000 0.207 84 K C -1.653 174.904 176.600 -0.073 0.000 1.049 84 K CA 0.890 57.106 56.287 -0.119 0.000 0.933 84 K CB -1.826 30.610 32.500 -0.108 0.000 0.714 84 K HN 0.590 nan 8.250 nan 0.000 0.438 85 P HA -0.059 nan 4.420 nan 0.000 0.265 85 P C -0.836 176.448 177.300 -0.027 0.000 1.187 85 P CA 0.494 63.574 63.100 -0.033 0.000 0.766 85 P CB 0.405 32.090 31.700 -0.025 0.000 0.820 86 K N 1.443 121.833 120.400 -0.017 0.000 2.276 86 K HA 0.314 4.634 4.320 0.001 0.000 0.283 86 K C -0.620 175.985 176.600 0.009 0.000 1.044 86 K CA -0.604 55.677 56.287 -0.009 0.000 0.944 86 K CB 0.680 33.179 32.500 -0.002 0.000 1.012 86 K HN 0.163 nan 8.250 nan 0.000 0.472 87 V N 3.359 123.279 119.914 0.011 0.000 2.350 87 V HA 0.107 4.228 4.120 0.001 0.000 0.276 87 V C 0.017 176.144 176.094 0.056 0.000 1.028 87 V CA -0.658 61.661 62.300 0.032 0.000 0.860 87 V CB 0.971 32.809 31.823 0.024 0.000 0.990 87 V HN 0.881 nan 8.190 nan 0.000 0.453 88 S N 3.267 119.026 115.700 0.099 0.000 2.578 88 S HA 0.766 5.237 4.470 0.001 0.000 0.283 88 S C 0.009 174.725 174.600 0.192 0.000 1.195 88 S CA -0.554 57.742 58.200 0.160 0.000 1.050 88 S CB 1.665 65.022 63.200 0.261 0.000 1.012 88 S HN 0.871 nan 8.310 nan 0.000 0.511 89 T N -0.575 114.102 114.554 0.205 0.000 2.863 89 T HA 0.736 5.086 4.350 0.001 0.000 0.285 89 T C -0.812 174.051 174.700 0.271 0.000 1.009 89 T CA -0.749 61.477 62.100 0.209 0.000 0.989 89 T CB 0.610 69.553 68.868 0.125 0.000 1.004 89 T HN 0.461 nan 8.240 nan 0.000 0.455 90 I N 2.192 122.907 120.570 0.242 0.000 2.439 90 I HA 0.371 4.542 4.170 0.001 0.000 0.285 90 I C 0.019 176.174 176.117 0.064 0.000 1.021 90 I CA -0.657 60.725 61.300 0.138 0.000 1.091 90 I CB 1.628 39.570 38.000 -0.096 0.000 1.242 90 I HN 0.977 nan 8.210 nan 0.000 0.439 91 C N 8.070 127.405 119.300 0.058 0.000 2.373 91 C HA 0.615 5.075 4.460 0.001 0.000 0.354 91 C C 0.059 175.049 174.990 0.001 0.000 1.249 91 C CA -0.510 58.531 59.018 0.039 0.000 1.784 91 C CB -1.019 26.748 27.740 0.045 0.000 2.408 91 C HN 0.775 nan 8.230 nan 0.000 0.542 92 I N 7.858 128.423 120.570 -0.008 0.000 2.410 92 I HA 0.603 4.774 4.170 0.001 0.000 0.286 92 I C 0.774 176.896 176.117 0.008 0.000 1.009 92 I CA 1.242 62.526 61.300 -0.027 0.000 1.111 92 I CB 0.989 38.946 38.000 -0.072 0.000 1.262 92 I HN 1.035 nan 8.210 nan 0.000 0.443 93 G N 6.995 115.801 108.800 0.010 0.000 3.675 93 G HA2 -0.282 3.678 3.960 0.001 0.000 0.275 93 G HA3 -0.282 3.678 3.960 0.001 0.000 0.275 93 G C -0.385 174.534 174.900 0.031 0.000 1.648 93 G CA 0.418 45.530 45.100 0.021 0.000 1.093 93 G HN 0.750 nan 8.290 nan 0.000 0.617 94 M N 1.092 120.715 119.600 0.040 0.000 2.386 94 M HA 0.852 5.332 4.480 0.001 0.000 0.293 94 M C -0.785 175.542 176.300 0.044 0.000 1.120 94 M CA -0.039 55.291 55.300 0.050 0.000 0.909 94 M CB 2.145 34.782 32.600 0.063 0.000 1.661 94 M HN 2.017 nan 8.290 nan 0.000 0.452 95 A N 3.748 126.590 122.820 0.037 0.000 2.586 95 A HA 0.905 5.225 4.320 0.001 0.000 0.320 95 A C -0.945 176.634 177.584 -0.009 0.000 1.281 95 A CA -0.166 51.886 52.037 0.027 0.000 0.775 95 A CB 0.024 19.044 19.000 0.034 0.000 1.122 95 A HN 1.200 nan 8.150 nan 0.000 0.470 96 A N 1.387 124.189 122.820 -0.029 0.000 2.337 96 A HA 0.905 5.225 4.320 0.001 0.000 0.331 96 A C 0.838 178.339 177.584 -0.139 0.000 1.137 96 A CA 0.363 52.325 52.037 -0.124 0.000 0.807 96 A CB 0.866 19.789 19.000 -0.129 0.000 1.250 96 A HN 2.125 nan 8.150 nan 0.000 0.468 97 S N -0.669 114.856 115.700 -0.291 0.000 3.938 97 S HA -0.300 4.170 4.470 0.001 0.000 0.624 97 S C 1.467 176.072 174.600 0.009 0.000 2.186 97 S CA 1.955 60.044 58.200 -0.184 0.000 4.144 97 S CB -1.153 62.016 63.200 -0.053 0.000 0.230 97 S HN 1.464 nan 8.310 nan 0.000 0.755 98 M N 2.098 121.726 119.600 0.047 0.000 2.346 98 M HA 0.076 4.557 4.480 0.001 0.000 0.263 98 M C 1.838 178.231 176.300 0.154 0.000 1.064 98 M CA 2.354 57.709 55.300 0.091 0.000 1.083 98 M CB -1.171 31.450 32.600 0.034 0.000 1.399 98 M HN 0.596 nan 8.290 nan 0.000 0.435 99 G N -1.141 107.712 108.800 0.089 0.000 2.402 99 G HA2 -0.087 3.873 3.960 0.001 0.000 0.216 99 G HA3 -0.087 3.873 3.960 0.001 0.000 0.216 99 G C 1.554 176.508 174.900 0.091 0.000 1.162 99 G CA 0.791 45.943 45.100 0.086 0.000 0.777 99 G HN 0.596 nan 8.290 nan 0.000 0.539 100 A N 0.355 123.215 122.820 0.066 0.000 1.933 100 A HA 0.081 4.402 4.320 0.001 0.000 0.218 100 A C 2.150 179.791 177.584 0.095 0.000 1.175 100 A CA 1.487 53.555 52.037 0.052 0.000 0.628 100 A CB -0.546 18.454 19.000 0.000 0.000 0.814 100 A HN 0.374 nan 8.150 nan 0.000 0.444 101 F N 0.660 120.606 119.950 -0.008 0.000 2.095 101 F HA -0.155 4.373 4.527 0.001 0.000 0.298 101 F C 1.899 177.718 175.800 0.031 0.000 1.104 101 F CA 1.802 59.797 58.000 -0.008 0.000 1.232 101 F CB -0.249 38.728 39.000 -0.039 0.000 0.987 101 F HN 0.141 nan 8.300 nan 0.000 0.475 102 L N -0.510 120.814 121.223 0.168 0.000 2.141 102 L HA -0.190 4.150 4.340 0.001 0.000 0.209 102 L C 2.378 179.274 176.870 0.043 0.000 1.094 102 L CA 0.767 55.679 54.840 0.120 0.000 0.763 102 L CB -0.777 41.389 42.059 0.179 0.000 0.908 102 L HN 0.285 nan 8.230 nan 0.000 0.437 103 L N 0.416 121.663 121.223 0.040 0.000 2.017 103 L HA -0.132 4.208 4.340 0.001 0.000 0.208 103 L C 2.613 179.474 176.870 -0.014 0.000 1.073 103 L CA 2.040 56.899 54.840 0.032 0.000 0.745 103 L CB -0.679 41.403 42.059 0.039 0.000 0.894 103 L HN 0.126 nan 8.230 nan 0.000 0.432 104 A N -0.593 122.190 122.820 -0.062 0.000 2.070 104 A HA -0.008 4.312 4.320 0.001 0.000 0.220 104 A C 2.327 179.835 177.584 -0.127 0.000 1.159 104 A CA 1.383 53.360 52.037 -0.100 0.000 0.656 104 A CB -1.012 17.907 19.000 -0.135 0.000 0.800 104 A HN 0.577 nan 8.150 nan 0.000 0.453 105 A N -0.133 122.601 122.820 -0.142 0.000 2.167 105 A HA 0.395 4.715 4.320 0.001 0.000 0.214 105 A C 1.519 179.102 177.584 -0.001 0.000 1.151 105 A CA 0.718 52.731 52.037 -0.040 0.000 0.735 105 A CB -1.074 17.986 19.000 0.100 0.000 0.802 105 A HN 0.744 nan 8.150 nan 0.000 0.467 106 G N -0.086 108.710 108.800 -0.007 0.000 2.630 106 G HA2 0.292 4.253 3.960 0.001 0.000 0.236 106 G HA3 0.292 4.253 3.960 0.001 0.000 0.236 106 G C -0.021 174.867 174.900 -0.019 0.000 1.248 106 G CA -0.028 45.074 45.100 0.003 0.000 0.844 106 G HN 0.428 nan 8.290 nan 0.000 0.588 107 E N -0.035 120.158 120.200 -0.012 0.000 2.558 107 E HA 0.040 4.391 4.350 0.001 0.000 0.255 107 E C 0.601 177.174 176.600 -0.044 0.000 0.968 107 E CA -0.164 56.222 56.400 -0.023 0.000 0.939 107 E CB 0.490 30.185 29.700 -0.007 0.000 0.921 107 E HN 0.355 nan 8.360 nan 0.000 0.477 108 K N 3.833 124.206 120.400 -0.046 0.000 2.466 108 K HA 0.136 4.456 4.320 0.001 0.000 0.278 108 K C 0.882 177.440 176.600 -0.069 0.000 1.048 108 K CA 1.382 57.634 56.287 -0.058 0.000 1.088 108 K CB -0.297 32.177 32.500 -0.045 0.000 0.884 108 K HN 0.701 nan 8.250 nan 0.000 0.478 109 G N 4.065 112.802 108.800 -0.105 0.000 2.232 109 G HA2 -0.248 3.712 3.960 0.001 0.000 0.226 109 G HA3 -0.248 3.712 3.960 0.001 0.000 0.226 109 G C 0.190 174.967 174.900 -0.205 0.000 0.996 109 G CA 0.289 45.318 45.100 -0.119 0.000 0.626 109 G HN 0.570 nan 8.290 nan 0.000 0.509 110 K N 0.517 120.786 120.400 -0.218 0.000 2.896 110 K HA 0.315 4.635 4.320 0.001 0.000 0.210 110 K C 0.196 176.546 176.600 -0.417 0.000 1.116 110 K CA -0.375 55.728 56.287 -0.307 0.000 1.050 110 K CB 0.691 33.206 32.500 0.024 0.000 0.812 110 K HN 0.223 nan 8.250 nan 0.000 0.462 111 R N 1.009 121.193 120.500 -0.525 0.000 2.288 111 R HA 0.330 4.671 4.340 0.001 0.000 0.326 111 R C -0.999 175.063 176.300 -0.397 0.000 0.959 111 R CA -0.552 55.375 56.100 -0.288 0.000 0.834 111 R CB 0.710 30.924 30.300 -0.143 0.000 1.157 111 R HN 0.032 nan 8.270 nan 0.000 0.470 112 Y N 0.622 120.932 120.300 0.017 0.000 2.621 112 Y HA 0.820 5.371 4.550 0.000 0.000 0.334 112 Y C 0.205 176.102 175.900 -0.004 0.000 1.074 112 Y CA -1.233 56.870 58.100 0.005 0.000 1.149 112 Y CB 1.805 40.263 38.460 -0.003 0.000 1.302 112 Y HN 0.568 nan 8.280 nan 0.000 0.501 113 A N 0.750 123.674 122.820 0.173 0.000 2.589 113 A HA 0.685 5.006 4.320 0.001 0.000 0.296 113 A C -1.711 175.905 177.584 0.054 0.000 1.062 113 A CA -0.794 51.291 52.037 0.080 0.000 0.686 113 A CB 0.955 19.989 19.000 0.056 0.000 1.282 113 A HN 0.698 nan 8.150 nan 0.000 0.404 114 L N 1.635 122.868 121.223 0.016 0.000 2.439 114 L HA 0.311 4.651 4.340 0.001 0.000 0.261 114 L C -1.404 175.473 176.870 0.011 0.000 1.153 114 L CA -1.905 52.935 54.840 0.000 0.000 0.808 114 L CB 0.909 42.953 42.059 -0.025 0.000 1.126 114 L HN 0.516 nan 8.230 nan 0.000 0.460 115 P HA -0.198 nan 4.420 nan 0.000 0.217 115 P C 0.168 177.474 177.300 0.009 0.000 1.158 115 P CA 1.653 64.759 63.100 0.010 0.000 0.887 115 P CB 0.089 31.791 31.700 0.005 0.000 0.792 116 N N -1.936 116.767 118.700 0.005 0.000 2.273 116 N HA 0.120 4.860 4.740 0.001 0.000 0.231 116 N C -0.302 175.213 175.510 0.010 0.000 1.134 116 N CA -0.052 53.001 53.050 0.006 0.000 0.856 116 N CB 0.025 38.512 38.487 0.000 0.000 1.068 116 N HN -0.006 nan 8.380 nan 0.000 0.510 117 S N 0.636 116.344 115.700 0.014 0.000 2.589 117 S HA 0.094 4.564 4.470 0.001 0.000 0.265 117 S C 0.210 174.829 174.600 0.031 0.000 1.342 117 S CA -0.150 58.063 58.200 0.021 0.000 1.005 117 S CB 1.073 64.286 63.200 0.022 0.000 0.909 117 S HN 0.295 nan 8.310 nan 0.000 0.555 118 E N 0.632 120.859 120.200 0.044 0.000 2.234 118 E HA 0.552 4.903 4.350 0.001 0.000 0.266 118 E C -1.869 174.772 176.600 0.068 0.000 0.877 118 E CA -0.581 55.861 56.400 0.071 0.000 0.758 118 E CB 1.298 31.055 29.700 0.096 0.000 1.170 118 E HN 0.322 nan 8.360 nan 0.000 0.415 119 V N 5.184 125.131 119.914 0.056 0.000 2.531 119 V HA 0.450 4.570 4.120 0.001 0.000 0.301 119 V C -0.389 175.674 176.094 -0.052 0.000 1.034 119 V CA -0.754 61.550 62.300 0.006 0.000 0.865 119 V CB 1.668 33.490 31.823 -0.002 0.000 0.995 119 V HN 0.730 nan 8.190 nan 0.000 0.424 120 M N 7.613 127.125 119.600 -0.146 0.000 2.259 120 M HA 0.644 5.124 4.480 0.001 0.000 0.304 120 M C -1.326 174.759 176.300 -0.359 0.000 1.019 120 M CA -0.555 54.520 55.300 -0.374 0.000 0.922 120 M CB 1.690 33.855 32.600 -0.725 0.000 1.600 120 M HN 0.774 nan 8.290 nan 0.000 0.433 121 I N 3.082 123.464 120.570 -0.314 0.000 2.530 121 I HA 0.747 4.917 4.170 0.001 0.000 0.297 121 I C -0.799 175.236 176.117 -0.136 0.000 1.011 121 I CA -0.482 60.703 61.300 -0.193 0.000 1.107 121 I CB 2.112 40.064 38.000 -0.080 0.000 1.285 121 I HN 0.928 nan 8.210 nan 0.000 0.436 122 H N 2.513 121.518 119.070 -0.109 0.000 2.950 122 H HA 0.438 4.994 4.556 0.000 0.000 0.272 122 H C -1.695 173.592 175.328 -0.068 0.000 1.495 122 H CA -1.268 54.720 56.048 -0.100 0.000 1.183 122 H CB 1.100 30.785 29.762 -0.128 0.000 1.867 122 H HN 0.754 nan 8.280 nan 0.000 0.597 123 Q N 0.251 120.019 119.800 -0.053 0.000 2.212 123 Q HA 0.520 4.861 4.340 0.001 0.000 0.238 123 Q C -2.746 173.087 176.000 -0.279 0.000 0.955 123 Q CA -2.013 53.717 55.803 -0.122 0.000 0.906 123 Q CB 1.156 29.834 28.738 -0.100 0.000 1.215 123 Q HN 0.302 nan 8.270 nan 0.000 0.478 124 P HA 0.020 nan 4.420 nan 0.000 0.268 124 P C -1.096 176.089 177.300 -0.192 0.000 1.208 124 P CA 0.201 63.199 63.100 -0.169 0.000 0.777 124 P CB 0.418 32.048 31.700 -0.117 0.000 0.875 125 L N 1.361 122.488 121.223 -0.160 0.000 2.346 125 L HA 0.859 5.199 4.340 0.001 0.000 0.274 125 L C 0.815 177.638 176.870 -0.078 0.000 1.007 125 L CA -0.186 54.577 54.840 -0.127 0.000 0.818 125 L CB 2.125 44.111 42.059 -0.122 0.000 1.284 125 L HN 0.554 nan 8.230 nan 0.000 0.424 126 G N 0.463 109.225 108.800 -0.062 0.000 2.650 126 G HA2 0.727 4.687 3.960 0.001 0.000 0.310 126 G HA3 0.727 4.687 3.960 0.001 0.000 0.310 126 G C -1.523 173.355 174.900 -0.036 0.000 1.270 126 G CA -0.088 44.985 45.100 -0.045 0.000 0.810 126 G HN 0.849 nan 8.290 nan 0.000 0.493 127 G N -1.790 106.993 108.800 -0.029 0.000 2.698 127 G HA2 0.843 4.803 3.960 0.001 0.000 0.293 127 G HA3 0.843 4.803 3.960 0.001 0.000 0.293 127 G C -1.316 173.571 174.900 -0.020 0.000 1.437 127 G CA 0.442 45.528 45.100 -0.023 0.000 0.852 127 G HN 1.830 nan 8.290 nan 0.000 0.499 128 A N 0.242 123.051 122.820 -0.018 0.000 2.459 128 A HA 0.849 5.169 4.320 0.001 0.000 0.296 128 A C -0.944 176.632 177.584 -0.013 0.000 1.039 128 A CA -0.524 51.504 52.037 -0.015 0.000 0.698 128 A CB 2.376 21.366 19.000 -0.016 0.000 1.261 128 A HN 0.788 nan 8.150 nan 0.000 0.405 129 Q N 0.603 120.397 119.800 -0.011 0.000 2.421 129 Q HA 0.720 5.060 4.340 0.001 0.000 0.280 129 Q C 0.195 176.191 176.000 -0.008 0.000 1.085 129 Q CA 0.816 56.614 55.803 -0.009 0.000 0.807 129 Q CB 2.150 30.883 28.738 -0.008 0.000 1.405 129 Q HN 2.541 nan 8.270 nan 0.000 0.419 130 G N 1.439 110.235 108.800 -0.007 0.000 2.418 130 G HA2 -0.168 3.792 3.960 0.001 0.000 0.206 130 G HA3 -0.168 3.792 3.960 0.001 0.000 0.206 130 G C -1.096 173.800 174.900 -0.006 0.000 1.202 130 G CA -0.529 44.568 45.100 -0.007 0.000 1.061 130 G HN 0.638 nan 8.290 nan 0.000 0.563 131 Q N 0.304 120.100 119.800 -0.006 0.000 2.421 131 Q HA 0.477 4.817 4.340 0.001 0.000 0.255 131 Q C 1.812 177.808 176.000 -0.006 0.000 1.013 131 Q CA 0.177 55.976 55.803 -0.006 0.000 0.895 131 Q CB 1.140 29.875 28.738 -0.005 0.000 1.271 131 Q HN 1.257 nan 8.270 nan 0.000 0.460 132 A N 2.225 125.041 122.820 -0.006 0.000 1.927 132 A HA -0.233 4.087 4.320 0.001 0.000 0.220 132 A C 2.058 179.637 177.584 -0.007 0.000 1.185 132 A CA 2.407 54.440 52.037 -0.007 0.000 0.639 132 A CB -0.814 18.182 19.000 -0.006 0.000 0.820 132 A HN 0.839 nan 8.150 nan 0.000 0.451 133 T N -0.140 114.410 114.554 -0.006 0.000 2.788 133 T HA -0.138 4.212 4.350 0.001 0.000 0.268 133 T C 1.725 176.421 174.700 -0.007 0.000 1.044 133 T CA 1.748 63.844 62.100 -0.006 0.000 1.139 133 T CB -0.257 68.607 68.868 -0.006 0.000 0.867 133 T HN 0.722 nan 8.240 nan 0.000 0.454 134 E N 0.421 120.617 120.200 -0.008 0.000 2.107 134 E HA 0.033 4.383 4.350 0.001 0.000 0.191 134 E C 2.150 178.744 176.600 -0.010 0.000 0.982 134 E CA 0.682 57.077 56.400 -0.008 0.000 0.809 134 E CB -0.177 29.518 29.700 -0.008 0.000 0.756 134 E HN 0.462 nan 8.360 nan 0.000 0.459 135 I N 1.446 122.010 120.570 -0.010 0.000 2.286 135 I HA -0.254 3.917 4.170 0.001 0.000 0.248 135 I C 2.641 178.750 176.117 -0.012 0.000 1.115 135 I CA 1.139 62.432 61.300 -0.012 0.000 1.392 135 I CB -0.143 37.850 38.000 -0.011 0.000 1.065 135 I HN 0.140 nan 8.210 nan 0.000 0.418 136 E N 1.350 121.544 120.200 -0.011 0.000 2.106 136 E HA -0.210 4.140 4.350 0.001 0.000 0.192 136 E C 2.311 178.904 176.600 -0.012 0.000 0.984 136 E CA 1.063 57.457 56.400 -0.011 0.000 0.806 136 E CB 0.203 29.898 29.700 -0.009 0.000 0.750 136 E HN 0.302 nan 8.360 nan 0.000 0.458 137 I N 1.486 122.049 120.570 -0.011 0.000 2.163 137 I HA -0.244 3.927 4.170 0.001 0.000 0.243 137 I C 2.596 178.704 176.117 -0.015 0.000 1.085 137 I CA 1.443 62.736 61.300 -0.012 0.000 1.347 137 I CB -1.594 36.399 38.000 -0.011 0.000 1.044 137 I HN 0.190 nan 8.210 nan 0.000 0.408 138 A N 0.856 123.666 122.820 -0.016 0.000 1.902 138 A HA -0.113 4.207 4.320 0.001 0.000 0.217 138 A C 2.600 180.171 177.584 -0.022 0.000 1.181 138 A CA 2.054 54.079 52.037 -0.019 0.000 0.623 138 A CB -0.848 18.141 19.000 -0.019 0.000 0.818 138 A HN 0.421 nan 8.150 nan 0.000 0.443 139 A N -0.006 122.802 122.820 -0.020 0.000 1.865 139 A HA -0.223 4.097 4.320 0.001 0.000 0.217 139 A C 2.124 179.695 177.584 -0.022 0.000 1.191 139 A CA 1.990 54.014 52.037 -0.022 0.000 0.623 139 A CB -0.538 18.451 19.000 -0.018 0.000 0.826 139 A HN 0.548 nan 8.150 nan 0.000 0.444 140 K N -0.951 119.437 120.400 -0.019 0.000 2.097 140 K HA -0.180 4.141 4.320 0.001 0.000 0.206 140 K C 2.395 178.983 176.600 -0.021 0.000 1.049 140 K CA 1.523 57.799 56.287 -0.018 0.000 0.933 140 K CB -0.194 32.298 32.500 -0.014 0.000 0.717 140 K HN 0.526 nan 8.250 nan 0.000 0.442 141 R N 1.337 121.824 120.500 -0.022 0.000 2.070 141 R HA -0.104 4.236 4.340 0.001 0.000 0.232 141 R C 2.301 178.581 176.300 -0.034 0.000 1.138 141 R CA 1.461 57.545 56.100 -0.026 0.000 0.936 141 R CB -0.367 29.919 30.300 -0.025 0.000 0.839 141 R HN 0.173 nan 8.270 nan 0.000 0.429 142 I N 0.787 121.334 120.570 -0.037 0.000 2.286 142 I HA -0.266 3.905 4.170 0.001 0.000 0.248 142 I C 1.905 177.994 176.117 -0.048 0.000 1.115 142 I CA 1.179 62.451 61.300 -0.047 0.000 1.392 142 I CB 0.071 38.042 38.000 -0.049 0.000 1.065 142 I HN 0.330 nan 8.210 nan 0.000 0.418 143 L N -0.052 121.148 121.223 -0.038 0.000 2.093 143 L HA -0.222 4.118 4.340 0.001 0.000 0.208 143 L C 2.438 179.289 176.870 -0.033 0.000 1.085 143 L CA 1.071 55.891 54.840 -0.034 0.000 0.755 143 L CB -0.445 41.599 42.059 -0.026 0.000 0.904 143 L HN 0.300 nan 8.230 nan 0.000 0.435 144 L N -0.547 120.658 121.223 -0.031 0.000 2.093 144 L HA -0.226 4.115 4.340 0.001 0.000 0.208 144 L C 2.474 179.320 176.870 -0.039 0.000 1.085 144 L CA 1.172 55.995 54.840 -0.028 0.000 0.755 144 L CB -0.244 41.801 42.059 -0.023 0.000 0.904 144 L HN 0.296 nan 8.230 nan 0.000 0.435 145 L N -0.954 120.237 121.223 -0.052 0.000 2.093 145 L HA -0.210 4.130 4.340 0.001 0.000 0.208 145 L C 2.799 179.614 176.870 -0.091 0.000 1.085 145 L CA 0.944 55.738 54.840 -0.077 0.000 0.755 145 L CB -0.587 41.420 42.059 -0.086 0.000 0.904 145 L HN 0.273 nan 8.230 nan 0.000 0.435 146 R N 0.538 120.994 120.500 -0.073 0.000 2.091 146 R HA -0.195 4.145 4.340 0.001 0.000 0.238 146 R C 1.699 177.970 176.300 -0.048 0.000 1.136 146 R CA 2.161 58.221 56.100 -0.067 0.000 0.959 146 R CB -0.192 30.077 30.300 -0.052 0.000 0.856 146 R HN 0.354 nan 8.270 nan 0.000 0.437 147 D N -0.126 120.253 120.400 -0.036 0.000 2.097 147 D HA -0.138 4.503 4.640 0.001 0.000 0.197 147 D C 1.818 178.109 176.300 -0.016 0.000 0.984 147 D CA 1.240 55.229 54.000 -0.018 0.000 0.826 147 D CB -0.035 40.757 40.800 -0.013 0.000 0.973 147 D HN 0.155 nan 8.370 nan 0.000 0.460 148 K N 0.239 120.621 120.400 -0.031 0.000 2.063 148 K HA -0.114 4.207 4.320 0.001 0.000 0.208 148 K C 2.020 178.600 176.600 -0.034 0.000 1.048 148 K CA 0.880 57.151 56.287 -0.026 0.000 0.928 148 K CB -0.110 32.365 32.500 -0.041 0.000 0.713 148 K HN 0.114 nan 8.250 nan 0.000 0.442 149 L N 0.826 121.989 121.223 -0.099 0.000 2.005 149 L HA -0.202 4.138 4.340 0.001 0.000 0.207 149 L C 2.156 179.065 176.870 0.065 0.000 1.072 149 L CA 1.080 55.837 54.840 -0.139 0.000 0.744 149 L CB -0.655 41.214 42.059 -0.317 0.000 0.895 149 L HN 0.240 nan 8.230 nan 0.000 0.433 150 N N 0.441 119.160 118.700 0.031 0.000 2.149 150 N HA -0.184 4.556 4.740 0.001 0.000 0.188 150 N C 1.752 177.304 175.510 0.069 0.000 1.019 150 N CA 1.267 54.355 53.050 0.063 0.000 0.857 150 N CB -0.168 38.340 38.487 0.035 0.000 0.997 150 N HN 0.334 nan 8.380 nan 0.000 0.426 151 K N 0.289 120.721 120.400 0.052 0.000 2.057 151 K HA -0.025 4.295 4.320 0.001 0.000 0.207 151 K C 1.982 178.619 176.600 0.062 0.000 1.049 151 K CA 0.806 57.121 56.287 0.047 0.000 0.931 151 K CB -0.104 32.418 32.500 0.037 0.000 0.714 151 K HN -0.029 nan 8.250 nan 0.000 0.440 152 V N 1.964 121.937 119.914 0.098 0.000 2.307 152 V HA -0.235 3.886 4.120 0.001 0.000 0.245 152 V C 2.271 178.393 176.094 0.046 0.000 1.045 152 V CA 1.479 63.833 62.300 0.090 0.000 1.024 152 V CB -0.399 31.500 31.823 0.127 0.000 0.651 152 V HN 0.312 nan 8.190 nan 0.000 0.449 153 L N -0.029 121.263 121.223 0.115 0.000 2.043 153 L HA -0.253 4.087 4.340 0.001 0.000 0.212 153 L C 2.733 179.616 176.870 0.022 0.000 1.075 153 L CA 1.856 56.735 54.840 0.065 0.000 0.752 153 L CB -0.743 41.408 42.059 0.152 0.000 0.891 153 L HN 0.415 nan 8.230 nan 0.000 0.432 154 A N -0.053 122.784 122.820 0.028 0.000 1.883 154 A HA -0.244 4.076 4.320 0.001 0.000 0.217 154 A C 2.066 179.637 177.584 -0.022 0.000 1.186 154 A CA 1.873 53.907 52.037 -0.006 0.000 0.624 154 A CB -0.471 18.532 19.000 0.004 0.000 0.822 154 A HN 0.525 nan 8.150 nan 0.000 0.444 155 E N -0.651 119.546 120.200 -0.005 0.000 2.051 155 E HA -0.176 4.174 4.350 0.001 0.000 0.192 155 E C 2.247 178.833 176.600 -0.023 0.000 0.991 155 E CA 0.979 57.374 56.400 -0.007 0.000 0.799 155 E CB -0.209 29.501 29.700 0.016 0.000 0.748 155 E HN 0.346 nan 8.360 nan 0.000 0.449 156 R N 0.389 120.870 120.500 -0.031 0.000 2.115 156 R HA -0.065 4.275 4.340 0.001 0.000 0.230 156 R C 2.528 178.794 176.300 -0.056 0.000 1.111 156 R CA 1.787 57.858 56.100 -0.048 0.000 0.976 156 R CB -0.887 29.361 30.300 -0.086 0.000 0.870 156 R HN 0.398 nan 8.270 nan 0.000 0.445 157 T N -4.120 110.395 114.554 -0.064 0.000 3.010 157 T HA 0.201 4.552 4.350 0.001 0.000 0.252 157 T C 1.550 176.179 174.700 -0.118 0.000 1.047 157 T CA 1.046 63.088 62.100 -0.095 0.000 1.140 157 T CB 0.351 69.133 68.868 -0.143 0.000 0.885 157 T HN 0.346 nan 8.240 nan 0.000 0.464 158 G N 0.737 109.475 108.800 -0.104 0.000 2.218 158 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 158 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 158 G C 0.022 174.850 174.900 -0.119 0.000 0.994 158 G CA -0.210 44.833 45.100 -0.095 0.000 0.637 158 G HN 0.621 nan 8.290 nan 0.000 0.505 159 Q N 1.582 121.275 119.800 -0.178 0.000 2.373 159 Q HA 0.355 4.695 4.340 0.001 0.000 0.255 159 Q C -2.110 173.830 176.000 -0.099 0.000 0.980 159 Q CA -1.104 54.582 55.803 -0.195 0.000 0.882 159 Q CB 1.108 29.645 28.738 -0.335 0.000 1.249 159 Q HN 0.394 nan 8.270 nan 0.000 0.438 160 P HA -0.007 nan 4.420 nan 0.000 0.274 160 P C 0.727 178.017 177.300 -0.016 0.000 1.231 160 P CA -0.381 62.699 63.100 -0.034 0.000 0.790 160 P CB 0.837 32.522 31.700 -0.025 0.000 0.951 161 L N 2.470 123.691 121.223 -0.004 0.000 2.021 161 L HA -0.230 4.110 4.340 0.001 0.000 0.215 161 L C 2.355 179.235 176.870 0.017 0.000 1.074 161 L CA 2.157 57.003 54.840 0.010 0.000 0.760 161 L CB -1.447 40.618 42.059 0.010 0.000 0.889 161 L HN 0.370 nan 8.230 nan 0.000 0.433 162 E N -1.122 119.086 120.200 0.012 0.000 2.130 162 E HA -0.203 4.147 4.350 0.001 0.000 0.196 162 E C 2.120 178.737 176.600 0.028 0.000 0.998 162 E CA 1.643 58.053 56.400 0.017 0.000 0.806 162 E CB -0.217 29.490 29.700 0.011 0.000 0.738 162 E HN 0.420 nan 8.360 nan 0.000 0.459 163 V N 0.537 120.468 119.914 0.028 0.000 2.358 163 V HA -0.227 3.893 4.120 0.001 0.000 0.246 163 V C 2.122 178.275 176.094 0.099 0.000 1.047 163 V CA 1.196 63.528 62.300 0.054 0.000 1.035 163 V CB -0.357 31.481 31.823 0.025 0.000 0.658 163 V HN 0.321 nan 8.190 nan 0.000 0.452 164 I N 0.318 120.939 120.570 0.084 0.000 2.179 164 I HA -0.202 3.969 4.170 0.001 0.000 0.242 164 I C 2.540 178.710 176.117 0.088 0.000 1.088 164 I CA 1.596 62.968 61.300 0.122 0.000 1.357 164 I CB -1.302 36.753 38.000 0.092 0.000 1.051 164 I HN 0.478 nan 8.210 nan 0.000 0.409 165 E N 0.283 120.517 120.200 0.056 0.000 2.085 165 E HA -0.257 4.093 4.350 0.001 0.000 0.194 165 E C 2.347 178.968 176.600 0.035 0.000 0.994 165 E CA 1.133 57.555 56.400 0.037 0.000 0.801 165 E CB -0.226 29.488 29.700 0.024 0.000 0.743 165 E HN 0.404 nan 8.360 nan 0.000 0.453 166 R N 0.884 121.409 120.500 0.043 0.000 2.066 166 R HA -0.142 4.199 4.340 0.001 0.000 0.232 166 R C 1.441 177.765 176.300 0.040 0.000 1.131 166 R CA 1.725 57.848 56.100 0.038 0.000 0.955 166 R CB 0.023 30.348 30.300 0.042 0.000 0.851 166 R HN 0.048 nan 8.270 nan 0.000 0.432 167 D N -0.596 119.842 120.400 0.064 0.000 2.310 167 D HA -0.091 4.549 4.640 0.001 0.000 0.212 167 D C 1.322 177.626 176.300 0.006 0.000 0.965 167 D CA 1.514 55.538 54.000 0.041 0.000 0.879 167 D CB 0.110 40.966 40.800 0.093 0.000 0.921 167 D HN 0.433 nan 8.370 nan 0.000 0.510 168 T N -3.160 111.410 114.554 0.028 0.000 3.105 168 T HA 0.061 4.411 4.350 0.001 0.000 0.253 168 T C 1.264 175.974 174.700 0.016 0.000 1.047 168 T CA -0.192 61.923 62.100 0.024 0.000 0.944 168 T CB 0.404 69.299 68.868 0.046 0.000 1.016 168 T HN -0.172 nan 8.240 nan 0.000 0.544 169 D N 1.955 122.361 120.400 0.009 0.000 2.149 169 D HA -0.080 4.560 4.640 0.001 0.000 0.198 169 D C 0.959 177.256 176.300 -0.006 0.000 0.990 169 D CA 1.063 55.062 54.000 -0.002 0.000 0.839 169 D CB 0.304 41.106 40.800 0.003 0.000 0.948 169 D HN 0.471 nan 8.370 nan 0.000 0.460 170 R N -0.214 120.288 120.500 0.003 0.000 2.888 170 R HA 0.303 4.643 4.340 0.001 0.000 0.264 170 R C -1.068 175.239 176.300 0.011 0.000 1.045 170 R CA -0.931 55.175 56.100 0.010 0.000 0.962 170 R CB 0.613 30.924 30.300 0.018 0.000 1.210 170 R HN -0.078 nan 8.270 nan 0.000 0.479 171 D N 1.798 122.210 120.400 0.021 0.000 2.502 171 D HA -0.061 4.579 4.640 0.001 0.000 0.249 171 D C -0.277 175.919 176.300 -0.172 0.000 1.188 171 D CA 0.948 54.890 54.000 -0.097 0.000 0.890 171 D CB 0.112 40.871 40.800 -0.068 0.000 1.140 171 D HN 0.371 nan 8.370 nan 0.000 0.505 172 N N 3.180 121.704 118.700 -0.294 0.000 2.706 172 N HA 0.156 4.897 4.740 0.001 0.000 0.240 172 N C -0.946 174.380 175.510 -0.306 0.000 1.039 172 N CA -0.595 52.327 53.050 -0.214 0.000 0.888 172 N CB 0.303 38.685 38.487 -0.175 0.000 1.128 172 N HN 0.061 nan 8.380 nan 0.000 0.512 173 F N 2.349 122.258 119.950 -0.069 0.000 2.427 173 F HA 0.326 4.852 4.527 -0.000 0.000 0.352 173 F C 0.662 176.416 175.800 -0.075 0.000 1.100 173 F CA -0.095 57.864 58.000 -0.067 0.000 1.191 173 F CB 0.967 39.940 39.000 -0.045 0.000 1.128 173 F HN 0.138 nan 8.300 nan 0.000 0.533 174 K N 1.733 122.184 120.400 0.085 0.000 2.371 174 K HA 0.467 4.787 4.320 0.001 0.000 0.251 174 K C -0.457 176.169 176.600 0.043 0.000 0.934 174 K CA -0.920 55.380 56.287 0.022 0.000 0.798 174 K CB 2.115 34.577 32.500 -0.063 0.000 1.204 174 K HN 0.675 nan 8.250 nan 0.000 0.427 175 S N 0.585 116.304 115.700 0.032 0.000 2.634 175 S HA 0.267 4.738 4.470 0.001 0.000 0.261 175 S C 1.241 175.858 174.600 0.027 0.000 1.271 175 S CA -0.128 58.090 58.200 0.030 0.000 0.985 175 S CB 1.313 64.527 63.200 0.022 0.000 0.968 175 S HN 0.693 nan 8.310 nan 0.000 0.568 176 A N 0.541 123.378 122.820 0.027 0.000 1.933 176 A HA -0.028 4.292 4.320 0.001 0.000 0.218 176 A C 1.972 179.575 177.584 0.031 0.000 1.175 176 A CA 1.647 53.701 52.037 0.029 0.000 0.628 176 A CB -1.182 17.835 19.000 0.029 0.000 0.814 176 A HN 0.870 nan 8.150 nan 0.000 0.444 177 E N 0.466 120.683 120.200 0.028 0.000 2.077 177 E HA -0.162 4.189 4.350 0.001 0.000 0.193 177 E C 1.867 178.488 176.600 0.036 0.000 0.989 177 E CA 1.610 58.027 56.400 0.029 0.000 0.800 177 E CB -0.315 29.400 29.700 0.024 0.000 0.746 177 E HN 0.774 nan 8.360 nan 0.000 0.452 178 E N 0.291 120.511 120.200 0.034 0.000 2.150 178 E HA -0.078 4.272 4.350 0.001 0.000 0.193 178 E C 2.016 178.651 176.600 0.058 0.000 0.985 178 E CA 0.822 57.246 56.400 0.039 0.000 0.814 178 E CB -0.126 29.582 29.700 0.014 0.000 0.752 178 E HN 0.274 nan 8.360 nan 0.000 0.466 179 A N 1.246 124.093 122.820 0.045 0.000 1.930 179 A HA -0.147 4.174 4.320 0.001 0.000 0.217 179 A C 2.148 179.785 177.584 0.088 0.000 1.175 179 A CA 0.859 52.934 52.037 0.063 0.000 0.627 179 A CB -0.423 18.599 19.000 0.038 0.000 0.815 179 A HN 0.209 nan 8.150 nan 0.000 0.443 180 L N 0.321 121.580 121.223 0.059 0.000 2.017 180 L HA -0.146 4.194 4.340 0.001 0.000 0.208 180 L C 2.263 179.166 176.870 0.054 0.000 1.073 180 L CA 2.391 57.256 54.840 0.042 0.000 0.745 180 L CB -0.648 41.428 42.059 0.029 0.000 0.894 180 L HN 0.445 nan 8.230 nan 0.000 0.432 181 E N -1.235 119.007 120.200 0.071 0.000 2.153 181 E HA -0.284 4.066 4.350 0.001 0.000 0.194 181 E C 2.116 178.782 176.600 0.109 0.000 0.988 181 E CA 1.441 57.886 56.400 0.075 0.000 0.811 181 E CB -0.611 29.137 29.700 0.080 0.000 0.746 181 E HN 0.602 nan 8.360 nan 0.000 0.466 182 Y N 0.696 120.993 120.300 -0.005 0.000 2.457 182 Y HA 0.068 4.618 4.550 0.001 0.000 0.292 182 Y C 1.576 177.468 175.900 -0.013 0.000 1.125 182 Y CA 1.295 59.391 58.100 -0.006 0.000 1.254 182 Y CB 0.307 38.764 38.460 -0.004 0.000 1.012 182 Y HN 0.201 nan 8.280 nan 0.000 0.555 183 G N -0.644 108.186 108.800 0.051 0.000 2.144 183 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 183 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 183 G C 0.886 175.793 174.900 0.013 0.000 0.988 183 G CA 0.364 45.453 45.100 -0.020 0.000 0.659 183 G HN 0.394 nan 8.290 nan 0.000 0.522 184 L N 0.076 121.349 121.223 0.083 0.000 2.179 184 L HA 0.372 4.713 4.340 0.001 0.000 0.208 184 L C 1.734 178.609 176.870 0.008 0.000 1.096 184 L CA 1.421 56.299 54.840 0.063 0.000 0.779 184 L CB -0.162 41.958 42.059 0.101 0.000 0.922 184 L HN 0.629 nan 8.230 nan 0.000 0.443 185 I N -5.747 114.824 120.570 0.001 0.000 3.145 185 I HA 0.367 4.538 4.170 0.001 0.000 0.313 185 I C -0.373 175.705 176.117 -0.066 0.000 1.122 185 I CA -0.785 60.490 61.300 -0.040 0.000 0.987 185 I CB 1.957 39.947 38.000 -0.016 0.000 1.236 185 I HN -0.208 nan 8.210 nan 0.000 0.453 186 D N 0.865 121.184 120.400 -0.136 0.000 2.422 186 D HA 0.157 4.798 4.640 0.001 0.000 0.218 186 D C 0.025 176.258 176.300 -0.112 0.000 1.047 186 D CA 0.736 54.654 54.000 -0.136 0.000 0.885 186 D CB 1.106 41.787 40.800 -0.198 0.000 1.035 186 D HN 0.485 nan 8.370 nan 0.000 0.502 187 K N 0.606 120.933 120.400 -0.121 0.000 2.546 187 K HA 0.410 4.730 4.320 0.001 0.000 0.264 187 K C -1.739 174.921 176.600 0.099 0.000 0.937 187 K CA -0.540 55.748 56.287 0.001 0.000 0.833 187 K CB 2.226 34.753 32.500 0.044 0.000 1.378 187 K HN -0.215 nan 8.250 nan 0.000 0.432 188 I N 5.058 125.686 120.570 0.097 0.000 2.321 188 I HA 0.242 4.413 4.170 0.001 0.000 0.291 188 I C -0.107 176.069 176.117 0.098 0.000 0.998 188 I CA -0.900 60.457 61.300 0.094 0.000 1.227 188 I CB 1.143 39.174 38.000 0.053 0.000 1.368 188 I HN 0.421 nan 8.210 nan 0.000 0.466 189 L N 6.554 127.832 121.223 0.091 0.000 2.410 189 L HA 0.200 4.540 4.340 0.001 0.000 0.273 189 L C 1.165 178.040 176.870 0.009 0.000 1.152 189 L CA 0.156 55.014 54.840 0.030 0.000 0.855 189 L CB 0.821 42.856 42.059 -0.040 0.000 1.129 189 L HN 0.784 nan 8.230 nan 0.000 0.463 190 T N -1.555 113.001 114.554 0.004 0.000 3.429 190 T HA 0.448 4.798 4.350 0.001 0.000 0.212 190 T C 0.443 175.138 174.700 -0.008 0.000 0.980 190 T CA 0.460 62.560 62.100 0.000 0.000 1.201 190 T CB 0.245 69.118 68.868 0.009 0.000 1.289 190 T HN 0.739 nan 8.240 nan 0.000 0.346 191 H N 0.000 119.066 119.070 -0.006 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 191 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496