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_D 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 0.000 176.282 176.300 -0.030 0.000 2.045 18 D CA 0.000 54.004 54.000 0.007 0.000 0.868 18 D CB 0.000 40.831 40.800 0.052 0.000 0.688 19 I N 3.448 123.948 120.570 -0.117 0.000 2.286 19 I HA -0.129 4.042 4.170 0.001 0.000 0.248 19 I C 1.089 177.070 176.117 -0.227 0.000 1.115 19 I CA 1.678 62.845 61.300 -0.222 0.000 1.392 19 I CB -0.293 37.482 38.000 -0.376 0.000 1.065 19 I HN 0.577 nan 8.210 nan 0.000 0.418 20 Y N -0.543 119.763 120.300 0.010 0.000 2.220 20 Y HA -0.128 4.422 4.550 0.001 0.000 0.291 20 Y C 2.969 178.867 175.900 -0.003 0.000 1.129 20 Y CA 1.524 59.627 58.100 0.005 0.000 1.161 20 Y CB -1.283 37.181 38.460 0.006 0.000 0.997 20 Y HN 0.171 nan 8.280 nan 0.000 0.522 21 S N -0.056 115.725 115.700 0.135 0.000 2.419 21 S HA -0.234 4.236 4.470 0.001 0.000 0.235 21 S C 2.253 176.883 174.600 0.049 0.000 1.019 21 S CA 1.416 59.660 58.200 0.073 0.000 0.982 21 S CB -0.183 63.044 63.200 0.046 0.000 0.789 21 S HN 0.344 nan 8.310 nan 0.000 0.490 22 R N 1.071 121.587 120.500 0.027 0.000 2.090 22 R HA 0.184 4.524 4.340 0.001 0.000 0.228 22 R C 2.104 178.414 176.300 0.016 0.000 1.110 22 R CA 1.418 57.525 56.100 0.012 0.000 0.973 22 R CB -0.836 29.456 30.300 -0.013 0.000 0.869 22 R HN 0.484 nan 8.270 nan 0.000 0.440 23 L N 0.031 121.267 121.223 0.021 0.000 2.141 23 L HA -0.101 4.239 4.340 0.001 0.000 0.209 23 L C 2.115 178.989 176.870 0.006 0.000 1.094 23 L CA 0.612 55.457 54.840 0.009 0.000 0.763 23 L CB -0.512 41.562 42.059 0.025 0.000 0.908 23 L HN 0.219 nan 8.230 nan 0.000 0.437 24 L N 0.170 121.417 121.223 0.041 0.000 2.141 24 L HA -0.165 4.176 4.340 0.001 0.000 0.209 24 L C 2.337 179.250 176.870 0.072 0.000 1.094 24 L CA 1.693 56.568 54.840 0.058 0.000 0.763 24 L CB -0.426 41.679 42.059 0.076 0.000 0.908 24 L HN -0.012 nan 8.230 nan 0.000 0.437 25 K N -0.137 120.300 120.400 0.062 0.000 2.280 25 K HA -0.086 4.234 4.320 0.001 0.000 0.202 25 K C 1.019 177.639 176.600 0.033 0.000 1.047 25 K CA 1.144 57.467 56.287 0.060 0.000 0.942 25 K CB -0.219 32.307 32.500 0.044 0.000 0.739 25 K HN 0.389 nan 8.250 nan 0.000 0.457 26 D N 0.098 120.506 120.400 0.014 0.000 2.525 26 D HA 0.121 4.762 4.640 0.001 0.000 0.229 26 D C -0.720 175.569 176.300 -0.019 0.000 1.202 26 D CA -0.018 53.981 54.000 -0.003 0.000 0.828 26 D CB 0.339 41.135 40.800 -0.006 0.000 1.008 26 D HN 0.065 nan 8.370 nan 0.000 0.493 27 R N 0.286 120.780 120.500 -0.009 0.000 3.336 27 R HA -0.159 4.181 4.340 0.001 0.000 0.260 27 R C -0.355 175.902 176.300 -0.070 0.000 1.032 27 R CA 0.579 56.666 56.100 -0.021 0.000 0.693 27 R CB -2.036 28.251 30.300 -0.022 0.000 1.134 27 R HN 0.315 nan 8.270 nan 0.000 0.433 28 I N 1.302 121.808 120.570 -0.107 0.000 2.418 28 I HA 0.400 4.570 4.170 0.001 0.000 0.287 28 I C 0.363 176.376 176.117 -0.173 0.000 1.008 28 I CA -0.826 60.320 61.300 -0.257 0.000 1.104 28 I CB 1.662 39.411 38.000 -0.418 0.000 1.264 28 I HN 0.040 nan 8.210 nan 0.000 0.438 29 I N 6.213 126.689 120.570 -0.157 0.000 2.377 29 I HA 0.372 4.542 4.170 0.001 0.000 0.293 29 I C -0.183 175.906 176.117 -0.047 0.000 0.987 29 I CA -0.590 60.674 61.300 -0.059 0.000 1.185 29 I CB 1.680 39.673 38.000 -0.012 0.000 1.341 29 I HN 0.404 nan 8.210 nan 0.000 0.455 30 M N 6.969 126.567 119.600 -0.003 0.000 2.061 30 M HA 0.282 4.763 4.480 0.001 0.000 0.346 30 M C -1.018 175.281 176.300 -0.002 0.000 1.112 30 M CA -0.853 54.473 55.300 0.044 0.000 1.021 30 M CB 1.190 33.833 32.600 0.071 0.000 1.530 30 M HN 0.320 nan 8.290 nan 0.000 0.437 31 L N 5.099 126.352 121.223 0.050 0.000 2.360 31 L HA 0.569 4.909 4.340 0.001 0.000 0.265 31 L C 0.355 177.248 176.870 0.037 0.000 1.066 31 L CA 0.294 55.152 54.840 0.031 0.000 0.929 31 L CB 0.504 42.598 42.059 0.058 0.000 1.306 31 L HN 0.757 nan 8.230 nan 0.000 0.434 32 G N 2.120 110.919 108.800 -0.001 0.000 4.547 32 G HA2 0.474 4.434 3.960 0.001 0.000 0.301 32 G HA3 0.474 4.434 3.960 0.001 0.000 0.301 32 G C -0.363 174.537 174.900 0.000 0.000 1.240 32 G CA 0.448 45.558 45.100 0.016 0.000 0.970 32 G HN 0.724 nan 8.290 nan 0.000 0.574 33 S N -1.321 114.379 115.700 0.001 0.000 2.615 33 S HA 0.782 5.252 4.470 0.001 0.000 0.269 33 S C -0.096 174.510 174.600 0.011 0.000 1.161 33 S CA -0.232 57.969 58.200 0.001 0.000 0.817 33 S CB 1.256 64.445 63.200 -0.018 0.000 1.131 33 S HN 1.131 nan 8.310 nan 0.000 0.467 34 A N 0.902 123.730 122.820 0.014 0.000 2.507 34 A HA 0.515 4.835 4.320 0.001 0.000 0.235 34 A C 0.206 177.799 177.584 0.015 0.000 1.070 34 A CA -0.343 51.705 52.037 0.019 0.000 0.768 34 A CB -0.611 18.400 19.000 0.018 0.000 1.011 34 A HN 0.780 nan 8.150 nan 0.000 0.502 35 I N 2.708 123.291 120.570 0.021 0.000 2.301 35 I HA 0.244 4.415 4.170 0.001 0.000 0.292 35 I C -0.353 175.773 176.117 0.015 0.000 1.046 35 I CA -0.318 60.995 61.300 0.021 0.000 1.282 35 I CB 0.478 38.498 38.000 0.033 0.000 1.409 35 I HN 0.808 nan 8.210 nan 0.000 0.484 36 D N 3.701 124.106 120.400 0.009 0.000 2.533 36 D HA 0.198 4.838 4.640 0.001 0.000 0.247 36 D C 0.273 176.575 176.300 0.004 0.000 1.056 36 D CA -0.663 53.340 54.000 0.005 0.000 1.054 36 D CB 0.920 41.721 40.800 0.002 0.000 1.400 36 D HN 0.199 nan 8.370 nan 0.000 0.533 37 D N -0.365 120.036 120.400 0.002 0.000 2.158 37 D HA -0.165 4.476 4.640 0.001 0.000 0.197 37 D C 1.346 177.645 176.300 -0.001 0.000 0.995 37 D CA 1.080 55.081 54.000 0.001 0.000 0.846 37 D CB -0.042 40.757 40.800 -0.002 0.000 0.941 37 D HN 0.329 nan 8.370 nan 0.000 0.456 38 N N 0.119 118.816 118.700 -0.004 0.000 2.039 38 N HA -0.106 4.634 4.740 0.001 0.000 0.193 38 N C 2.090 177.594 175.510 -0.010 0.000 1.044 38 N CA 0.641 53.686 53.050 -0.009 0.000 0.847 38 N CB -0.518 37.962 38.487 -0.011 0.000 1.030 38 N HN 0.070 nan 8.380 nan 0.000 0.422 39 V N 1.948 121.856 119.914 -0.009 0.000 2.287 39 V HA -0.256 3.865 4.120 0.001 0.000 0.248 39 V C 2.482 178.576 176.094 0.000 0.000 1.053 39 V CA 1.977 64.271 62.300 -0.011 0.000 1.027 39 V CB -1.093 30.726 31.823 -0.007 0.000 0.646 39 V HN 0.319 nan 8.190 nan 0.000 0.447 40 A N 0.517 123.343 122.820 0.009 0.000 1.883 40 A HA -0.265 4.055 4.320 0.001 0.000 0.217 40 A C 2.051 179.643 177.584 0.015 0.000 1.186 40 A CA 2.240 54.289 52.037 0.020 0.000 0.624 40 A CB -0.734 18.281 19.000 0.024 0.000 0.822 40 A HN 0.618 nan 8.150 nan 0.000 0.444 41 N N -0.180 118.522 118.700 0.005 0.000 2.244 41 N HA -0.107 4.633 4.740 0.001 0.000 0.183 41 N C 2.005 177.514 175.510 -0.002 0.000 1.016 41 N CA 1.427 54.477 53.050 0.000 0.000 0.866 41 N CB -0.498 37.986 38.487 -0.006 0.000 0.980 41 N HN 0.506 nan 8.380 nan 0.000 0.430 42 S N 0.750 116.446 115.700 -0.008 0.000 2.345 42 S HA 0.006 4.477 4.470 0.001 0.000 0.220 42 S C 1.910 176.508 174.600 -0.003 0.000 1.031 42 S CA 0.493 58.684 58.200 -0.016 0.000 0.996 42 S CB -0.087 63.096 63.200 -0.028 0.000 0.882 42 S HN 0.077 nan 8.310 nan 0.000 0.445 43 I N 1.799 122.373 120.570 0.006 0.000 2.163 43 I HA -0.116 4.054 4.170 0.001 0.000 0.243 43 I C 2.458 178.596 176.117 0.035 0.000 1.085 43 I CA 1.080 62.392 61.300 0.021 0.000 1.347 43 I CB -1.670 36.349 38.000 0.031 0.000 1.044 43 I HN 0.210 nan 8.210 nan 0.000 0.408 44 V N 0.722 120.655 119.914 0.032 0.000 2.287 44 V HA -0.270 3.850 4.120 0.001 0.000 0.248 44 V C 2.657 178.777 176.094 0.043 0.000 1.053 44 V CA 2.093 64.414 62.300 0.036 0.000 1.027 44 V CB -0.696 31.140 31.823 0.022 0.000 0.646 44 V HN 0.381 nan 8.190 nan 0.000 0.447 45 S N -0.746 114.973 115.700 0.032 0.000 2.356 45 S HA -0.281 4.190 4.470 0.001 0.000 0.223 45 S C 1.980 176.633 174.600 0.088 0.000 1.032 45 S CA 1.674 59.899 58.200 0.041 0.000 1.005 45 S CB -0.335 62.866 63.200 0.002 0.000 0.867 45 S HN 0.667 nan 8.310 nan 0.000 0.449 46 Q N 0.551 120.393 119.800 0.071 0.000 2.084 46 Q HA -0.049 4.292 4.340 0.001 0.000 0.202 46 Q C 2.230 178.329 176.000 0.166 0.000 0.978 46 Q CA 1.114 56.991 55.803 0.123 0.000 0.844 46 Q CB -0.389 28.389 28.738 0.067 0.000 0.898 46 Q HN 0.468 nan 8.270 nan 0.000 0.426 47 L N 0.261 121.548 121.223 0.106 0.000 2.017 47 L HA -0.223 4.118 4.340 0.001 0.000 0.208 47 L C 2.313 179.246 176.870 0.105 0.000 1.073 47 L CA 1.052 55.947 54.840 0.091 0.000 0.745 47 L CB -0.406 41.697 42.059 0.073 0.000 0.894 47 L HN 0.275 nan 8.230 nan 0.000 0.432 48 L N -1.565 119.730 121.223 0.120 0.000 2.093 48 L HA -0.237 4.104 4.340 0.001 0.000 0.208 48 L C 2.543 179.497 176.870 0.140 0.000 1.085 48 L CA 1.089 56.003 54.840 0.124 0.000 0.755 48 L CB -0.575 41.546 42.059 0.103 0.000 0.904 48 L HN 0.175 nan 8.230 nan 0.000 0.435 49 F N 1.057 121.019 119.950 0.021 0.000 2.051 49 F HA -0.227 4.301 4.527 0.001 0.000 0.296 49 F C 2.237 178.045 175.800 0.015 0.000 1.122 49 F CA 1.605 59.614 58.000 0.016 0.000 1.201 49 F CB -0.390 38.615 39.000 0.009 0.000 0.978 49 F HN -0.156 nan 8.300 nan 0.000 0.472 50 L N 0.064 121.256 121.223 -0.052 0.000 2.079 50 L HA -0.227 4.114 4.340 0.001 0.000 0.210 50 L C 2.740 179.522 176.870 -0.147 0.000 1.081 50 L CA 1.224 55.968 54.840 -0.161 0.000 0.752 50 L CB -1.296 40.763 42.059 -0.001 0.000 0.896 50 L HN 0.303 nan 8.230 nan 0.000 0.433 51 A N -0.128 122.654 122.820 -0.062 0.000 1.969 51 A HA -0.071 4.249 4.320 0.001 0.000 0.218 51 A C 2.521 180.062 177.584 -0.071 0.000 1.169 51 A CA 1.509 53.521 52.037 -0.042 0.000 0.635 51 A CB -0.492 18.519 19.000 0.019 0.000 0.810 51 A HN 0.398 nan 8.150 nan 0.000 0.445 52 A N -0.220 122.539 122.820 -0.101 0.000 1.897 52 A HA -0.105 4.215 4.320 0.001 0.000 0.215 52 A C 1.917 179.401 177.584 -0.166 0.000 1.181 52 A CA 1.452 53.427 52.037 -0.105 0.000 0.620 52 A CB -0.432 18.519 19.000 -0.081 0.000 0.821 52 A HN 0.590 nan 8.150 nan 0.000 0.443 53 E N -1.011 119.011 120.200 -0.296 0.000 2.106 53 E HA -0.118 4.233 4.350 0.001 0.000 0.192 53 E C -0.280 176.225 176.600 -0.159 0.000 0.984 53 E CA 1.086 57.321 56.400 -0.276 0.000 0.806 53 E CB 0.163 29.612 29.700 -0.419 0.000 0.750 53 E HN 0.481 nan 8.360 nan 0.000 0.458 54 D N -1.461 118.858 120.400 -0.134 0.000 2.318 54 D HA 0.045 4.686 4.640 0.001 0.000 0.233 54 D C -2.379 173.878 176.300 -0.070 0.000 1.348 54 D CA -1.399 52.550 54.000 -0.086 0.000 0.983 54 D CB 1.335 42.090 40.800 -0.075 0.000 1.416 54 D HN -0.160 nan 8.370 nan 0.000 0.558 55 P HA 0.016 nan 4.420 nan 0.000 0.242 55 P C 0.543 177.814 177.300 -0.048 0.000 1.197 55 P CA 0.443 63.511 63.100 -0.053 0.000 0.765 55 P CB 0.878 32.546 31.700 -0.053 0.000 0.936 56 E N 0.402 120.576 120.200 -0.043 0.000 2.152 56 E HA 0.099 4.449 4.350 0.001 0.000 0.195 56 E C 0.638 177.221 176.600 -0.028 0.000 0.934 56 E CA 0.348 56.728 56.400 -0.034 0.000 0.869 56 E CB -0.294 29.387 29.700 -0.030 0.000 0.842 56 E HN 0.311 nan 8.360 nan 0.000 0.472 57 K N 3.000 123.383 120.400 -0.029 0.000 2.472 57 K HA -0.009 4.311 4.320 0.001 0.000 0.280 57 K C 0.646 177.235 176.600 -0.017 0.000 1.028 57 K CA 0.142 56.417 56.287 -0.021 0.000 1.045 57 K CB 0.343 32.827 32.500 -0.025 0.000 0.902 57 K HN 0.223 nan 8.250 nan 0.000 0.478 58 E N 3.387 123.584 120.200 -0.005 0.000 2.425 58 E HA 0.129 4.479 4.350 0.001 0.000 0.258 58 E C -0.466 176.135 176.600 0.003 0.000 1.151 58 E CA -0.222 56.181 56.400 0.004 0.000 0.958 58 E CB 0.592 30.305 29.700 0.022 0.000 0.968 58 E HN 0.371 nan 8.360 nan 0.000 0.451 59 I N 1.006 121.581 120.570 0.009 0.000 2.646 59 I HA 0.219 4.390 4.170 0.001 0.000 0.299 59 I C -0.585 175.542 176.117 0.016 0.000 1.036 59 I CA -1.026 60.275 61.300 0.002 0.000 1.074 59 I CB 2.244 40.247 38.000 0.004 0.000 1.258 59 I HN 0.429 nan 8.210 nan 0.000 0.430 60 S N 5.254 120.941 115.700 -0.021 0.000 2.456 60 S HA 0.487 4.958 4.470 0.001 0.000 0.316 60 S C -0.730 173.831 174.600 -0.066 0.000 1.089 60 S CA -0.414 57.782 58.200 -0.007 0.000 1.101 60 S CB 1.285 64.462 63.200 -0.038 0.000 0.995 60 S HN 0.351 nan 8.310 nan 0.000 0.468 61 L N 5.669 126.936 121.223 0.073 0.000 2.277 61 L HA 0.483 4.823 4.340 0.001 0.000 0.284 61 L C -1.543 175.489 176.870 0.269 0.000 1.028 61 L CA -0.391 54.505 54.840 0.092 0.000 0.835 61 L CB -0.084 42.033 42.059 0.097 0.000 1.215 61 L HN 0.493 nan 8.230 nan 0.000 0.425 62 Y N 5.828 126.167 120.300 0.066 0.000 2.359 62 Y HA 0.419 4.969 4.550 0.000 0.000 0.334 62 Y C 0.331 176.267 175.900 0.061 0.000 1.058 62 Y CA -0.976 57.164 58.100 0.066 0.000 1.244 62 Y CB 0.641 39.142 38.460 0.069 0.000 1.187 62 Y HN 0.413 nan 8.280 nan 0.000 0.510 63 I N 3.604 124.298 120.570 0.206 0.000 2.406 63 I HA 0.292 4.462 4.170 0.001 0.000 0.290 63 I C -0.265 175.906 176.117 0.090 0.000 0.999 63 I CA -0.665 60.712 61.300 0.130 0.000 1.124 63 I CB 1.720 39.785 38.000 0.109 0.000 1.289 63 I HN 0.480 nan 8.210 nan 0.000 0.441 64 N N 3.880 122.627 118.700 0.079 0.000 2.751 64 N HA 0.219 4.959 4.740 0.001 0.000 0.234 64 N C -1.609 173.933 175.510 0.053 0.000 1.403 64 N CA -0.142 52.944 53.050 0.061 0.000 0.747 64 N CB 1.098 39.623 38.487 0.064 0.000 1.326 64 N HN 0.582 nan 8.380 nan 0.000 0.532 65 S N 1.372 117.101 115.700 0.049 0.000 2.549 65 S HA 0.641 5.112 4.470 0.001 0.000 0.280 65 S C -2.329 172.292 174.600 0.035 0.000 1.109 65 S CA -1.329 56.895 58.200 0.041 0.000 0.905 65 S CB 1.693 64.920 63.200 0.044 0.000 1.081 65 S HN 0.271 nan 8.310 nan 0.000 0.477 66 P HA 0.297 nan 4.420 nan 0.000 0.251 66 P C 0.862 178.173 177.300 0.018 0.000 1.223 66 P CA 0.867 63.984 63.100 0.027 0.000 0.796 66 P CB -0.072 31.652 31.700 0.039 0.000 1.068 67 G N -1.053 107.763 108.800 0.028 0.000 2.416 67 G HA2 0.280 4.240 3.960 0.001 0.000 0.203 67 G HA3 0.280 4.240 3.960 0.001 0.000 0.203 67 G C -0.207 174.715 174.900 0.036 0.000 1.227 67 G CA -0.262 44.858 45.100 0.034 0.000 1.041 67 G HN 0.594 nan 8.290 nan 0.000 0.546 68 G N -1.611 107.211 108.800 0.037 0.000 2.491 68 G HA2 0.572 4.532 3.960 0.001 0.000 0.183 68 G HA3 0.572 4.532 3.960 0.001 0.000 0.183 68 G C 0.263 175.170 174.900 0.012 0.000 1.221 68 G CA 0.984 46.100 45.100 0.025 0.000 0.996 68 G HN 2.301 nan 8.290 nan 0.000 0.474 69 S N -0.101 115.602 115.700 0.005 0.000 2.549 69 S HA 0.265 4.735 4.470 0.001 0.000 0.286 69 S C 1.793 176.381 174.600 -0.020 0.000 1.314 69 S CA 0.113 58.309 58.200 -0.008 0.000 1.062 69 S CB 0.024 63.221 63.200 -0.005 0.000 0.865 69 S HN 0.484 nan 8.310 nan 0.000 0.498 70 I N 3.848 124.392 120.570 -0.043 0.000 2.202 70 I HA -0.149 4.021 4.170 0.001 0.000 0.242 70 I C 2.707 178.787 176.117 -0.062 0.000 1.091 70 I CA 1.594 62.847 61.300 -0.079 0.000 1.368 70 I CB -0.790 37.148 38.000 -0.102 0.000 1.058 70 I HN 0.867 nan 8.210 nan 0.000 0.410 71 T N -0.833 113.698 114.554 -0.037 0.000 2.915 71 T HA -0.038 4.312 4.350 0.001 0.000 0.269 71 T C 1.907 176.610 174.700 0.004 0.000 1.071 71 T CA 0.926 63.016 62.100 -0.018 0.000 1.132 71 T CB -0.306 68.554 68.868 -0.014 0.000 0.878 71 T HN 0.329 nan 8.240 nan 0.000 0.479 72 A N 1.706 124.529 122.820 0.005 0.000 1.897 72 A HA 0.360 4.680 4.320 0.001 0.000 0.215 72 A C 2.706 180.317 177.584 0.045 0.000 1.181 72 A CA 1.326 53.376 52.037 0.021 0.000 0.620 72 A CB -1.481 17.528 19.000 0.016 0.000 0.821 72 A HN 0.583 nan 8.150 nan 0.000 0.443 73 G N -0.808 108.017 108.800 0.041 0.000 2.418 73 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 73 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 73 G C 1.456 176.443 174.900 0.145 0.000 1.158 73 G CA 1.210 46.361 45.100 0.085 0.000 0.771 73 G HN 0.325 nan 8.290 nan 0.000 0.545 74 M N 1.169 120.823 119.600 0.089 0.000 2.296 74 M HA 0.123 4.604 4.480 0.001 0.000 0.265 74 M C 2.905 179.320 176.300 0.192 0.000 1.064 74 M CA 0.904 56.302 55.300 0.162 0.000 1.109 74 M CB -1.077 31.561 32.600 0.062 0.000 1.396 74 M HN 0.322 nan 8.290 nan 0.000 0.430 75 A N 0.664 123.553 122.820 0.115 0.000 1.898 75 A HA -0.114 4.206 4.320 0.001 0.000 0.216 75 A C 2.252 179.899 177.584 0.105 0.000 1.181 75 A CA 1.262 53.351 52.037 0.086 0.000 0.620 75 A CB -0.699 18.331 19.000 0.049 0.000 0.819 75 A HN 0.435 nan 8.150 nan 0.000 0.442 76 I N -2.071 118.576 120.570 0.127 0.000 2.202 76 I HA -0.250 3.920 4.170 0.001 0.000 0.242 76 I C 2.489 178.708 176.117 0.169 0.000 1.091 76 I CA 1.818 63.196 61.300 0.130 0.000 1.368 76 I CB -0.526 37.554 38.000 0.134 0.000 1.058 76 I HN 0.528 nan 8.210 nan 0.000 0.410 77 Y N 2.197 122.570 120.300 0.122 0.000 2.081 77 Y HA -0.351 4.199 4.550 0.001 0.000 0.280 77 Y C 2.231 178.202 175.900 0.117 0.000 1.163 77 Y CA 1.993 60.179 58.100 0.144 0.000 1.135 77 Y CB -0.423 38.192 38.460 0.257 0.000 0.970 77 Y HN 0.189 nan 8.280 nan 0.000 0.498 78 D N -0.863 119.619 120.400 0.137 0.000 2.149 78 D HA -0.157 4.484 4.640 0.001 0.000 0.198 78 D C 2.099 178.406 176.300 0.011 0.000 0.990 78 D CA 1.947 55.969 54.000 0.037 0.000 0.839 78 D CB -0.360 40.508 40.800 0.115 0.000 0.948 78 D HN 0.428 nan 8.370 nan 0.000 0.460 79 T N 0.326 114.901 114.554 0.036 0.000 2.857 79 T HA -0.033 4.317 4.350 0.001 0.000 0.266 79 T C 2.124 176.860 174.700 0.060 0.000 1.048 79 T CA 0.601 62.742 62.100 0.068 0.000 1.139 79 T CB -0.046 68.854 68.868 0.054 0.000 0.874 79 T HN 0.130 nan 8.240 nan 0.000 0.455 80 M N 0.901 120.492 119.600 -0.015 0.000 2.108 80 M HA -0.139 4.342 4.480 0.001 0.000 0.261 80 M C 2.557 178.803 176.300 -0.090 0.000 1.066 80 M CA 1.384 56.655 55.300 -0.048 0.000 1.107 80 M CB -0.292 32.262 32.600 -0.076 0.000 1.356 80 M HN 0.088 nan 8.290 nan 0.000 0.406 81 Q N -0.653 119.042 119.800 -0.175 0.000 2.123 81 Q HA -0.088 4.252 4.340 0.001 0.000 0.199 81 Q C 1.949 177.924 176.000 -0.041 0.000 0.966 81 Q CA 1.440 57.148 55.803 -0.159 0.000 0.845 81 Q CB -0.720 27.865 28.738 -0.254 0.000 0.907 81 Q HN 0.513 nan 8.270 nan 0.000 0.439 82 F N 2.303 122.196 119.950 -0.095 0.000 2.102 82 F HA -0.093 4.435 4.527 0.001 0.000 0.298 82 F C 1.280 177.055 175.800 -0.042 0.000 1.105 82 F CA 0.423 58.391 58.000 -0.053 0.000 1.239 82 F CB -0.139 38.840 39.000 -0.034 0.000 0.991 82 F HN 0.019 nan 8.300 nan 0.000 0.474 83 I N -0.436 120.145 120.570 0.019 0.000 2.836 83 I HA 0.073 4.243 4.170 0.001 0.000 0.285 83 I C 1.165 177.194 176.117 -0.147 0.000 1.174 83 I CA -0.686 60.571 61.300 -0.073 0.000 1.405 83 I CB 0.750 38.782 38.000 0.054 0.000 1.385 83 I HN -0.057 nan 8.210 nan 0.000 0.594 84 K N 3.531 123.840 120.400 -0.151 0.000 2.025 84 K HA 0.130 4.450 4.320 0.001 0.000 0.207 84 K C -1.662 174.893 176.600 -0.076 0.000 1.049 84 K CA 0.904 57.116 56.287 -0.124 0.000 0.933 84 K CB -1.830 30.602 32.500 -0.113 0.000 0.714 84 K HN 0.587 nan 8.250 nan 0.000 0.438 85 P HA -0.061 nan 4.420 nan 0.000 0.264 85 P C -0.849 176.434 177.300 -0.029 0.000 1.179 85 P CA 0.509 63.588 63.100 -0.035 0.000 0.763 85 P CB 0.397 32.081 31.700 -0.027 0.000 0.806 86 K N 1.456 121.845 120.400 -0.019 0.000 2.276 86 K HA 0.311 4.632 4.320 0.001 0.000 0.283 86 K C -0.595 176.009 176.600 0.007 0.000 1.044 86 K CA -0.611 55.670 56.287 -0.011 0.000 0.944 86 K CB 0.679 33.177 32.500 -0.004 0.000 1.012 86 K HN 0.163 nan 8.250 nan 0.000 0.472 87 V N 3.371 123.290 119.914 0.009 0.000 2.333 87 V HA 0.098 4.219 4.120 0.001 0.000 0.274 87 V C 0.028 176.155 176.094 0.055 0.000 1.028 87 V CA -0.639 61.679 62.300 0.029 0.000 0.851 87 V CB 0.952 32.787 31.823 0.021 0.000 1.000 87 V HN 0.883 nan 8.190 nan 0.000 0.456 88 S N 3.279 119.037 115.700 0.097 0.000 2.585 88 S HA 0.744 5.214 4.470 0.001 0.000 0.277 88 S C 0.020 174.736 174.600 0.193 0.000 1.241 88 S CA -0.555 57.742 58.200 0.162 0.000 1.041 88 S CB 1.619 64.978 63.200 0.264 0.000 0.987 88 S HN 0.866 nan 8.310 nan 0.000 0.512 89 T N -0.399 114.280 114.554 0.208 0.000 2.841 89 T HA 0.714 5.064 4.350 0.001 0.000 0.283 89 T C -0.769 174.098 174.700 0.279 0.000 1.000 89 T CA -0.740 61.488 62.100 0.213 0.000 0.977 89 T CB 0.522 69.465 68.868 0.126 0.000 0.979 89 T HN 0.452 nan 8.240 nan 0.000 0.446 90 I N 2.494 123.220 120.570 0.260 0.000 2.418 90 I HA 0.368 4.539 4.170 0.001 0.000 0.287 90 I C 0.127 176.289 176.117 0.075 0.000 1.008 90 I CA -0.682 60.710 61.300 0.153 0.000 1.104 90 I CB 1.550 39.511 38.000 -0.065 0.000 1.264 90 I HN 0.945 nan 8.210 nan 0.000 0.438 91 C N 8.145 127.484 119.300 0.065 0.000 2.281 91 C HA 0.585 5.046 4.460 0.001 0.000 0.336 91 C C 0.085 175.077 174.990 0.005 0.000 1.217 91 C CA -0.556 58.487 59.018 0.043 0.000 1.730 91 C CB -1.118 26.651 27.740 0.047 0.000 2.338 91 C HN 0.771 nan 8.230 nan 0.000 0.521 92 I N 7.849 128.415 120.570 -0.007 0.000 2.382 92 I HA 0.605 4.775 4.170 0.001 0.000 0.286 92 I C 0.816 176.938 176.117 0.008 0.000 1.002 92 I CA 1.287 62.571 61.300 -0.027 0.000 1.135 92 I CB 0.939 38.895 38.000 -0.073 0.000 1.288 92 I HN 1.024 nan 8.210 nan 0.000 0.448 93 G N 6.983 115.789 108.800 0.010 0.000 3.675 93 G HA2 -0.287 3.674 3.960 0.001 0.000 0.275 93 G HA3 -0.287 3.674 3.960 0.001 0.000 0.275 93 G C -0.377 174.543 174.900 0.033 0.000 1.648 93 G CA 0.411 45.524 45.100 0.022 0.000 1.093 93 G HN 0.745 nan 8.290 nan 0.000 0.617 94 M N 1.121 120.746 119.600 0.041 0.000 2.446 94 M HA 0.858 5.338 4.480 0.001 0.000 0.294 94 M C -0.760 175.567 176.300 0.044 0.000 1.158 94 M CA -0.074 55.257 55.300 0.051 0.000 0.899 94 M CB 2.161 34.800 32.600 0.065 0.000 1.687 94 M HN 2.031 nan 8.290 nan 0.000 0.455 95 A N 3.686 126.528 122.820 0.036 0.000 2.646 95 A HA 0.903 5.223 4.320 0.001 0.000 0.312 95 A C -1.015 176.561 177.584 -0.012 0.000 1.245 95 A CA -0.168 51.884 52.037 0.025 0.000 0.755 95 A CB 0.046 19.066 19.000 0.033 0.000 1.132 95 A HN 1.216 nan 8.150 nan 0.000 0.458 96 A N 1.397 124.198 122.820 -0.032 0.000 2.337 96 A HA 0.908 5.228 4.320 0.001 0.000 0.331 96 A C 0.809 178.307 177.584 -0.142 0.000 1.137 96 A CA 0.357 52.316 52.037 -0.130 0.000 0.807 96 A CB 0.914 19.835 19.000 -0.132 0.000 1.250 96 A HN 2.139 nan 8.150 nan 0.000 0.468 97 S N -0.570 114.952 115.700 -0.297 0.000 4.054 97 S HA -0.301 4.169 4.470 0.001 0.000 0.618 97 S C 1.463 176.068 174.600 0.007 0.000 2.026 97 S CA 1.968 60.053 58.200 -0.191 0.000 4.205 97 S CB -1.179 61.997 63.200 -0.040 0.000 0.233 97 S HN 1.495 nan 8.310 nan 0.000 0.612 98 M N 2.086 121.715 119.600 0.048 0.000 2.358 98 M HA 0.089 4.569 4.480 0.001 0.000 0.264 98 M C 1.809 178.200 176.300 0.152 0.000 1.064 98 M CA 2.329 57.684 55.300 0.092 0.000 1.093 98 M CB -1.092 31.529 32.600 0.035 0.000 1.401 98 M HN 0.586 nan 8.290 nan 0.000 0.440 99 G N -1.199 107.654 108.800 0.088 0.000 2.403 99 G HA2 -0.055 3.905 3.960 0.001 0.000 0.216 99 G HA3 -0.055 3.905 3.960 0.001 0.000 0.216 99 G C 1.539 176.492 174.900 0.088 0.000 1.154 99 G CA 0.722 45.874 45.100 0.086 0.000 0.784 99 G HN 0.590 nan 8.290 nan 0.000 0.538 100 A N 0.380 123.238 122.820 0.063 0.000 1.930 100 A HA 0.108 4.429 4.320 0.001 0.000 0.217 100 A C 2.126 179.764 177.584 0.090 0.000 1.175 100 A CA 1.392 53.458 52.037 0.049 0.000 0.627 100 A CB -0.523 18.475 19.000 -0.003 0.000 0.815 100 A HN 0.364 nan 8.150 nan 0.000 0.443 101 F N 0.690 120.636 119.950 -0.007 0.000 2.095 101 F HA -0.155 4.372 4.527 0.001 0.000 0.298 101 F C 1.899 177.720 175.800 0.035 0.000 1.104 101 F CA 1.772 59.768 58.000 -0.007 0.000 1.232 101 F CB -0.237 38.740 39.000 -0.039 0.000 0.987 101 F HN 0.141 nan 8.300 nan 0.000 0.475 102 L N -0.549 120.773 121.223 0.164 0.000 2.083 102 L HA -0.198 4.142 4.340 0.001 0.000 0.209 102 L C 2.409 179.304 176.870 0.042 0.000 1.083 102 L CA 0.831 55.744 54.840 0.121 0.000 0.752 102 L CB -0.826 41.340 42.059 0.179 0.000 0.899 102 L HN 0.278 nan 8.230 nan 0.000 0.433 103 L N 0.522 121.769 121.223 0.041 0.000 2.012 103 L HA -0.171 4.169 4.340 0.001 0.000 0.210 103 L C 2.602 179.464 176.870 -0.014 0.000 1.073 103 L CA 2.120 56.980 54.840 0.032 0.000 0.748 103 L CB -0.714 41.368 42.059 0.038 0.000 0.891 103 L HN 0.143 nan 8.230 nan 0.000 0.431 104 A N -0.776 122.005 122.820 -0.065 0.000 2.070 104 A HA 0.022 4.342 4.320 0.001 0.000 0.220 104 A C 2.291 179.796 177.584 -0.132 0.000 1.159 104 A CA 1.349 53.324 52.037 -0.104 0.000 0.656 104 A CB -0.973 17.944 19.000 -0.137 0.000 0.800 104 A HN 0.578 nan 8.150 nan 0.000 0.453 105 A N -0.205 122.530 122.820 -0.141 0.000 2.206 105 A HA 0.422 4.743 4.320 0.001 0.000 0.211 105 A C 1.487 179.068 177.584 -0.005 0.000 1.158 105 A CA 0.664 52.677 52.037 -0.039 0.000 0.761 105 A CB -0.963 18.101 19.000 0.107 0.000 0.801 105 A HN 0.709 nan 8.150 nan 0.000 0.473 106 G N -0.130 108.665 108.800 -0.009 0.000 2.630 106 G HA2 0.303 4.263 3.960 0.001 0.000 0.236 106 G HA3 0.303 4.263 3.960 0.001 0.000 0.236 106 G C -0.036 174.851 174.900 -0.021 0.000 1.248 106 G CA -0.110 44.991 45.100 0.002 0.000 0.844 106 G HN 0.389 nan 8.290 nan 0.000 0.588 107 E N -0.060 120.132 120.200 -0.014 0.000 2.585 107 E HA 0.031 4.381 4.350 0.001 0.000 0.252 107 E C 0.616 177.189 176.600 -0.045 0.000 0.981 107 E CA -0.133 56.253 56.400 -0.025 0.000 0.943 107 E CB 0.446 30.141 29.700 -0.008 0.000 0.923 107 E HN 0.360 nan 8.360 nan 0.000 0.486 108 K N 3.902 124.274 120.400 -0.047 0.000 2.473 108 K HA 0.110 4.430 4.320 0.001 0.000 0.277 108 K C 0.941 177.499 176.600 -0.070 0.000 1.052 108 K CA 1.410 57.662 56.287 -0.059 0.000 1.114 108 K CB -0.305 32.167 32.500 -0.046 0.000 0.869 108 K HN 0.697 nan 8.250 nan 0.000 0.481 109 G N 4.084 112.822 108.800 -0.105 0.000 2.232 109 G HA2 -0.261 3.699 3.960 0.001 0.000 0.226 109 G HA3 -0.261 3.699 3.960 0.001 0.000 0.226 109 G C 0.232 175.009 174.900 -0.204 0.000 0.996 109 G CA 0.321 45.350 45.100 -0.119 0.000 0.626 109 G HN 0.574 nan 8.290 nan 0.000 0.509 110 K N 0.569 120.843 120.400 -0.210 0.000 2.861 110 K HA 0.315 4.635 4.320 0.001 0.000 0.210 110 K C 0.233 176.590 176.600 -0.405 0.000 1.112 110 K CA -0.360 55.755 56.287 -0.286 0.000 1.076 110 K CB 0.641 33.162 32.500 0.035 0.000 0.853 110 K HN 0.231 nan 8.250 nan 0.000 0.463 111 R N 0.989 121.174 120.500 -0.524 0.000 2.288 111 R HA 0.321 4.661 4.340 0.001 0.000 0.326 111 R C -0.983 175.071 176.300 -0.410 0.000 0.959 111 R CA -0.542 55.383 56.100 -0.292 0.000 0.834 111 R CB 0.685 30.899 30.300 -0.144 0.000 1.157 111 R HN 0.030 nan 8.270 nan 0.000 0.470 112 Y N 0.648 120.960 120.300 0.020 0.000 2.621 112 Y HA 0.818 5.368 4.550 0.000 0.000 0.334 112 Y C 0.228 176.127 175.900 -0.001 0.000 1.074 112 Y CA -1.223 56.881 58.100 0.007 0.000 1.149 112 Y CB 1.778 40.238 38.460 0.000 0.000 1.302 112 Y HN 0.566 nan 8.280 nan 0.000 0.501 113 A N 0.745 123.671 122.820 0.176 0.000 2.589 113 A HA 0.683 5.003 4.320 0.001 0.000 0.296 113 A C -1.712 175.906 177.584 0.057 0.000 1.062 113 A CA -0.799 51.288 52.037 0.083 0.000 0.686 113 A CB 0.940 19.975 19.000 0.058 0.000 1.282 113 A HN 0.697 nan 8.150 nan 0.000 0.404 114 L N 1.677 122.911 121.223 0.018 0.000 2.439 114 L HA 0.311 4.651 4.340 0.001 0.000 0.261 114 L C -1.408 175.469 176.870 0.012 0.000 1.153 114 L CA -1.897 52.944 54.840 0.002 0.000 0.808 114 L CB 0.874 42.919 42.059 -0.023 0.000 1.126 114 L HN 0.516 nan 8.230 nan 0.000 0.460 115 P HA -0.208 nan 4.420 nan 0.000 0.219 115 P C 0.195 177.501 177.300 0.010 0.000 1.158 115 P CA 1.695 64.802 63.100 0.011 0.000 0.895 115 P CB 0.081 31.785 31.700 0.005 0.000 0.792 116 N N -1.956 116.748 118.700 0.006 0.000 2.279 116 N HA 0.115 4.855 4.740 0.001 0.000 0.226 116 N C -0.296 175.221 175.510 0.012 0.000 1.126 116 N CA -0.056 52.998 53.050 0.007 0.000 0.846 116 N CB 0.011 38.499 38.487 0.002 0.000 1.050 116 N HN 0.003 nan 8.380 nan 0.000 0.502 117 S N 0.672 116.382 115.700 0.016 0.000 2.584 117 S HA 0.062 4.533 4.470 0.001 0.000 0.270 117 S C 0.231 174.851 174.600 0.033 0.000 1.346 117 S CA -0.100 58.113 58.200 0.022 0.000 1.018 117 S CB 1.018 64.232 63.200 0.024 0.000 0.899 117 S HN 0.290 nan 8.310 nan 0.000 0.542 118 E N 0.781 121.008 120.200 0.046 0.000 2.234 118 E HA 0.532 4.883 4.350 0.001 0.000 0.266 118 E C -1.833 174.808 176.600 0.069 0.000 0.877 118 E CA -0.574 55.870 56.400 0.073 0.000 0.758 118 E CB 1.240 31.000 29.700 0.100 0.000 1.170 118 E HN 0.324 nan 8.360 nan 0.000 0.415 119 V N 5.365 125.311 119.914 0.053 0.000 2.444 119 V HA 0.433 4.553 4.120 0.001 0.000 0.294 119 V C -0.312 175.743 176.094 -0.066 0.000 1.022 119 V CA -0.731 61.569 62.300 0.001 0.000 0.850 119 V CB 1.612 33.432 31.823 -0.005 0.000 0.992 119 V HN 0.735 nan 8.190 nan 0.000 0.426 120 M N 7.592 127.093 119.600 -0.164 0.000 2.259 120 M HA 0.645 5.125 4.480 0.001 0.000 0.304 120 M C -1.252 174.823 176.300 -0.375 0.000 1.019 120 M CA -0.570 54.488 55.300 -0.403 0.000 0.922 120 M CB 1.687 33.816 32.600 -0.785 0.000 1.600 120 M HN 0.768 nan 8.290 nan 0.000 0.433 121 I N 3.026 123.399 120.570 -0.328 0.000 2.530 121 I HA 0.744 4.914 4.170 0.001 0.000 0.297 121 I C -0.786 175.243 176.117 -0.147 0.000 1.011 121 I CA -0.484 60.694 61.300 -0.204 0.000 1.107 121 I CB 2.111 40.061 38.000 -0.083 0.000 1.285 121 I HN 0.918 nan 8.210 nan 0.000 0.436 122 H N 2.416 121.422 119.070 -0.106 0.000 2.883 122 H HA 0.423 4.979 4.556 0.000 0.000 0.277 122 H C -1.704 173.585 175.328 -0.065 0.000 1.451 122 H CA -1.274 54.715 56.048 -0.097 0.000 1.157 122 H CB 1.089 30.777 29.762 -0.124 0.000 1.851 122 H HN 0.759 nan 8.280 nan 0.000 0.566 123 Q N 0.273 120.054 119.800 -0.032 0.000 2.212 123 Q HA 0.518 4.858 4.340 0.001 0.000 0.238 123 Q C -2.728 173.115 176.000 -0.262 0.000 0.955 123 Q CA -1.983 53.756 55.803 -0.108 0.000 0.906 123 Q CB 1.070 29.753 28.738 -0.092 0.000 1.215 123 Q HN 0.301 nan 8.270 nan 0.000 0.478 124 P HA 0.028 nan 4.420 nan 0.000 0.268 124 P C -1.100 176.087 177.300 -0.188 0.000 1.208 124 P CA 0.185 63.186 63.100 -0.165 0.000 0.777 124 P CB 0.421 32.052 31.700 -0.114 0.000 0.875 125 L N 1.350 122.477 121.223 -0.159 0.000 2.346 125 L HA 0.853 5.194 4.340 0.001 0.000 0.274 125 L C 0.791 177.614 176.870 -0.079 0.000 1.007 125 L CA -0.187 54.576 54.840 -0.128 0.000 0.818 125 L CB 2.139 44.123 42.059 -0.126 0.000 1.284 125 L HN 0.556 nan 8.230 nan 0.000 0.424 126 G N 0.556 109.318 108.800 -0.063 0.000 2.650 126 G HA2 0.737 4.697 3.960 0.001 0.000 0.310 126 G HA3 0.737 4.697 3.960 0.001 0.000 0.310 126 G C -1.508 173.370 174.900 -0.036 0.000 1.270 126 G CA -0.098 44.975 45.100 -0.045 0.000 0.810 126 G HN 0.846 nan 8.290 nan 0.000 0.493 127 G N -1.788 106.994 108.800 -0.029 0.000 2.698 127 G HA2 0.836 4.796 3.960 0.001 0.000 0.293 127 G HA3 0.836 4.796 3.960 0.001 0.000 0.293 127 G C -1.317 173.570 174.900 -0.021 0.000 1.437 127 G CA 0.460 45.546 45.100 -0.023 0.000 0.852 127 G HN 1.818 nan 8.290 nan 0.000 0.499 128 A N 0.240 123.050 122.820 -0.018 0.000 2.455 128 A HA 0.861 5.181 4.320 0.001 0.000 0.300 128 A C -0.932 176.644 177.584 -0.013 0.000 1.040 128 A CA -0.542 51.485 52.037 -0.015 0.000 0.697 128 A CB 2.398 21.388 19.000 -0.016 0.000 1.265 128 A HN 0.788 nan 8.150 nan 0.000 0.407 129 Q N 0.532 120.325 119.800 -0.011 0.000 2.389 129 Q HA 0.705 5.045 4.340 0.001 0.000 0.277 129 Q C 0.176 176.171 176.000 -0.008 0.000 1.082 129 Q CA 0.818 56.616 55.803 -0.009 0.000 0.810 129 Q CB 2.150 30.883 28.738 -0.009 0.000 1.374 129 Q HN 2.537 nan 8.270 nan 0.000 0.422 130 G N 1.497 110.292 108.800 -0.007 0.000 2.418 130 G HA2 -0.171 3.789 3.960 0.001 0.000 0.206 130 G HA3 -0.171 3.789 3.960 0.001 0.000 0.206 130 G C -1.077 173.819 174.900 -0.006 0.000 1.202 130 G CA -0.516 44.580 45.100 -0.007 0.000 1.061 130 G HN 0.640 nan 8.290 nan 0.000 0.563 131 Q N 0.309 120.106 119.800 -0.006 0.000 2.421 131 Q HA 0.467 4.807 4.340 0.001 0.000 0.255 131 Q C 1.833 177.829 176.000 -0.007 0.000 1.013 131 Q CA 0.194 55.994 55.803 -0.006 0.000 0.895 131 Q CB 1.070 29.805 28.738 -0.005 0.000 1.271 131 Q HN 1.263 nan 8.270 nan 0.000 0.460 132 A N 2.189 125.005 122.820 -0.006 0.000 1.927 132 A HA -0.238 4.083 4.320 0.001 0.000 0.220 132 A C 2.076 179.656 177.584 -0.007 0.000 1.185 132 A CA 2.434 54.467 52.037 -0.007 0.000 0.639 132 A CB -0.875 18.122 19.000 -0.006 0.000 0.820 132 A HN 0.843 nan 8.150 nan 0.000 0.451 133 T N -0.128 114.422 114.554 -0.006 0.000 2.759 133 T HA -0.146 4.204 4.350 0.001 0.000 0.269 133 T C 1.732 176.428 174.700 -0.008 0.000 1.042 133 T CA 1.778 63.874 62.100 -0.007 0.000 1.140 133 T CB -0.274 68.590 68.868 -0.006 0.000 0.864 133 T HN 0.721 nan 8.240 nan 0.000 0.455 134 E N 0.384 120.579 120.200 -0.008 0.000 2.107 134 E HA 0.027 4.378 4.350 0.001 0.000 0.191 134 E C 2.160 178.753 176.600 -0.010 0.000 0.982 134 E CA 0.688 57.083 56.400 -0.009 0.000 0.809 134 E CB -0.184 29.511 29.700 -0.008 0.000 0.756 134 E HN 0.465 nan 8.360 nan 0.000 0.459 135 I N 1.449 122.013 120.570 -0.010 0.000 2.286 135 I HA -0.256 3.914 4.170 0.001 0.000 0.248 135 I C 2.642 178.751 176.117 -0.012 0.000 1.115 135 I CA 1.147 62.440 61.300 -0.012 0.000 1.392 135 I CB -0.146 37.847 38.000 -0.011 0.000 1.065 135 I HN 0.134 nan 8.210 nan 0.000 0.418 136 E N 1.320 121.514 120.200 -0.011 0.000 2.106 136 E HA -0.219 4.132 4.350 0.001 0.000 0.192 136 E C 2.303 178.896 176.600 -0.012 0.000 0.984 136 E CA 1.126 57.520 56.400 -0.011 0.000 0.806 136 E CB 0.194 29.888 29.700 -0.009 0.000 0.750 136 E HN 0.302 nan 8.360 nan 0.000 0.458 137 I N 1.425 121.988 120.570 -0.011 0.000 2.163 137 I HA -0.246 3.924 4.170 0.001 0.000 0.243 137 I C 2.590 178.698 176.117 -0.015 0.000 1.085 137 I CA 1.455 62.748 61.300 -0.012 0.000 1.347 137 I CB -1.622 36.371 38.000 -0.011 0.000 1.044 137 I HN 0.187 nan 8.210 nan 0.000 0.408 138 A N 0.848 123.659 122.820 -0.016 0.000 1.902 138 A HA -0.118 4.202 4.320 0.001 0.000 0.217 138 A C 2.597 180.168 177.584 -0.022 0.000 1.181 138 A CA 2.080 54.105 52.037 -0.019 0.000 0.623 138 A CB -0.862 18.126 19.000 -0.019 0.000 0.818 138 A HN 0.422 nan 8.150 nan 0.000 0.443 139 A N -0.053 122.755 122.820 -0.020 0.000 1.883 139 A HA -0.224 4.097 4.320 0.001 0.000 0.217 139 A C 2.124 179.695 177.584 -0.022 0.000 1.186 139 A CA 1.996 54.020 52.037 -0.022 0.000 0.624 139 A CB -0.522 18.467 19.000 -0.018 0.000 0.822 139 A HN 0.550 nan 8.150 nan 0.000 0.444 140 K N -0.987 119.402 120.400 -0.019 0.000 2.097 140 K HA -0.162 4.159 4.320 0.001 0.000 0.206 140 K C 2.387 178.975 176.600 -0.021 0.000 1.049 140 K CA 1.451 57.727 56.287 -0.018 0.000 0.933 140 K CB -0.171 32.321 32.500 -0.014 0.000 0.717 140 K HN 0.527 nan 8.250 nan 0.000 0.442 141 R N 1.323 121.809 120.500 -0.023 0.000 2.070 141 R HA -0.084 4.256 4.340 0.001 0.000 0.232 141 R C 2.285 178.565 176.300 -0.034 0.000 1.138 141 R CA 1.362 57.447 56.100 -0.026 0.000 0.936 141 R CB -0.328 29.957 30.300 -0.025 0.000 0.839 141 R HN 0.164 nan 8.270 nan 0.000 0.429 142 I N 0.807 121.355 120.570 -0.037 0.000 2.286 142 I HA -0.257 3.914 4.170 0.001 0.000 0.248 142 I C 1.880 177.968 176.117 -0.047 0.000 1.115 142 I CA 1.147 62.419 61.300 -0.047 0.000 1.392 142 I CB 0.081 38.051 38.000 -0.049 0.000 1.065 142 I HN 0.327 nan 8.210 nan 0.000 0.418 143 L N -0.023 121.177 121.223 -0.038 0.000 2.093 143 L HA -0.219 4.122 4.340 0.001 0.000 0.208 143 L C 2.431 179.281 176.870 -0.033 0.000 1.085 143 L CA 1.054 55.874 54.840 -0.034 0.000 0.755 143 L CB -0.420 41.623 42.059 -0.026 0.000 0.904 143 L HN 0.302 nan 8.230 nan 0.000 0.435 144 L N -0.577 120.628 121.223 -0.031 0.000 2.056 144 L HA -0.217 4.123 4.340 0.001 0.000 0.207 144 L C 2.463 179.309 176.870 -0.040 0.000 1.078 144 L CA 1.142 55.965 54.840 -0.029 0.000 0.749 144 L CB -0.236 41.808 42.059 -0.024 0.000 0.901 144 L HN 0.287 nan 8.230 nan 0.000 0.433 145 L N -0.896 120.296 121.223 -0.053 0.000 2.093 145 L HA -0.212 4.129 4.340 0.001 0.000 0.208 145 L C 2.790 179.605 176.870 -0.091 0.000 1.085 145 L CA 0.930 55.723 54.840 -0.078 0.000 0.755 145 L CB -0.583 41.424 42.059 -0.087 0.000 0.904 145 L HN 0.279 nan 8.230 nan 0.000 0.435 146 R N 0.529 120.986 120.500 -0.072 0.000 2.081 146 R HA -0.185 4.155 4.340 0.001 0.000 0.235 146 R C 1.665 177.937 176.300 -0.046 0.000 1.131 146 R CA 2.068 58.129 56.100 -0.065 0.000 0.960 146 R CB -0.157 30.113 30.300 -0.050 0.000 0.856 146 R HN 0.351 nan 8.270 nan 0.000 0.436 147 D N -0.093 120.286 120.400 -0.035 0.000 2.097 147 D HA -0.134 4.506 4.640 0.001 0.000 0.197 147 D C 1.813 178.103 176.300 -0.016 0.000 0.984 147 D CA 1.221 55.210 54.000 -0.018 0.000 0.826 147 D CB -0.018 40.774 40.800 -0.013 0.000 0.973 147 D HN 0.150 nan 8.370 nan 0.000 0.460 148 K N 0.283 120.664 120.400 -0.032 0.000 2.032 148 K HA -0.120 4.201 4.320 0.001 0.000 0.209 148 K C 2.020 178.598 176.600 -0.037 0.000 1.048 148 K CA 0.921 57.190 56.287 -0.030 0.000 0.927 148 K CB -0.130 32.341 32.500 -0.047 0.000 0.712 148 K HN 0.107 nan 8.250 nan 0.000 0.441 149 L N 0.862 122.023 121.223 -0.103 0.000 1.994 149 L HA -0.211 4.130 4.340 0.001 0.000 0.208 149 L C 2.194 179.103 176.870 0.066 0.000 1.071 149 L CA 1.115 55.870 54.840 -0.142 0.000 0.745 149 L CB -0.673 41.195 42.059 -0.319 0.000 0.892 149 L HN 0.253 nan 8.230 nan 0.000 0.431 150 N N 0.419 119.138 118.700 0.032 0.000 2.149 150 N HA -0.184 4.556 4.740 0.001 0.000 0.188 150 N C 1.764 177.315 175.510 0.069 0.000 1.019 150 N CA 1.279 54.367 53.050 0.063 0.000 0.857 150 N CB -0.162 38.346 38.487 0.035 0.000 0.997 150 N HN 0.336 nan 8.380 nan 0.000 0.426 151 K N 0.290 120.721 120.400 0.052 0.000 2.057 151 K HA -0.023 4.297 4.320 0.001 0.000 0.207 151 K C 1.980 178.619 176.600 0.064 0.000 1.049 151 K CA 0.810 57.125 56.287 0.047 0.000 0.931 151 K CB -0.107 32.415 32.500 0.037 0.000 0.714 151 K HN -0.033 nan 8.250 nan 0.000 0.440 152 V N 1.938 121.913 119.914 0.101 0.000 2.343 152 V HA -0.231 3.889 4.120 0.001 0.000 0.247 152 V C 2.254 178.379 176.094 0.052 0.000 1.051 152 V CA 1.462 63.821 62.300 0.098 0.000 1.036 152 V CB -0.384 31.526 31.823 0.145 0.000 0.654 152 V HN 0.314 nan 8.190 nan 0.000 0.451 153 L N -0.069 121.225 121.223 0.117 0.000 2.012 153 L HA -0.228 4.112 4.340 0.001 0.000 0.210 153 L C 2.743 179.625 176.870 0.020 0.000 1.073 153 L CA 1.807 56.685 54.840 0.064 0.000 0.748 153 L CB -0.742 41.408 42.059 0.151 0.000 0.891 153 L HN 0.407 nan 8.230 nan 0.000 0.431 154 A N 0.010 122.846 122.820 0.027 0.000 1.883 154 A HA -0.251 4.069 4.320 0.001 0.000 0.217 154 A C 2.062 179.632 177.584 -0.023 0.000 1.186 154 A CA 1.914 53.946 52.037 -0.008 0.000 0.624 154 A CB -0.499 18.503 19.000 0.003 0.000 0.822 154 A HN 0.521 nan 8.150 nan 0.000 0.444 155 E N -0.651 119.547 120.200 -0.004 0.000 2.051 155 E HA -0.186 4.164 4.350 0.001 0.000 0.192 155 E C 2.235 178.821 176.600 -0.023 0.000 0.991 155 E CA 1.036 57.432 56.400 -0.006 0.000 0.799 155 E CB -0.226 29.485 29.700 0.018 0.000 0.748 155 E HN 0.350 nan 8.360 nan 0.000 0.449 156 R N 0.367 120.849 120.500 -0.031 0.000 2.115 156 R HA -0.067 4.274 4.340 0.001 0.000 0.230 156 R C 2.487 178.752 176.300 -0.059 0.000 1.111 156 R CA 1.756 57.826 56.100 -0.049 0.000 0.976 156 R CB -0.834 29.414 30.300 -0.086 0.000 0.870 156 R HN 0.404 nan 8.270 nan 0.000 0.445 157 T N -4.343 110.170 114.554 -0.068 0.000 3.033 157 T HA 0.216 4.566 4.350 0.001 0.000 0.248 157 T C 1.521 176.147 174.700 -0.124 0.000 1.040 157 T CA 0.970 63.008 62.100 -0.102 0.000 1.133 157 T CB 0.456 69.230 68.868 -0.156 0.000 0.895 157 T HN 0.335 nan 8.240 nan 0.000 0.465 158 G N 0.837 109.573 108.800 -0.107 0.000 2.195 158 G HA2 -0.178 3.783 3.960 0.001 0.000 0.224 158 G HA3 -0.178 3.783 3.960 0.001 0.000 0.224 158 G C 0.006 174.833 174.900 -0.122 0.000 0.990 158 G CA -0.199 44.843 45.100 -0.098 0.000 0.639 158 G HN 0.625 nan 8.290 nan 0.000 0.514 159 Q N 1.527 121.219 119.800 -0.180 0.000 2.373 159 Q HA 0.364 4.705 4.340 0.001 0.000 0.255 159 Q C -2.124 173.816 176.000 -0.099 0.000 0.980 159 Q CA -1.221 54.465 55.803 -0.195 0.000 0.882 159 Q CB 1.193 29.731 28.738 -0.334 0.000 1.249 159 Q HN 0.385 nan 8.270 nan 0.000 0.438 160 P HA -0.014 nan 4.420 nan 0.000 0.274 160 P C 0.742 178.032 177.300 -0.016 0.000 1.231 160 P CA -0.363 62.717 63.100 -0.033 0.000 0.790 160 P CB 0.832 32.518 31.700 -0.024 0.000 0.951 161 L N 2.478 123.698 121.223 -0.004 0.000 2.013 161 L HA -0.229 4.111 4.340 0.001 0.000 0.212 161 L C 2.340 179.221 176.870 0.017 0.000 1.073 161 L CA 2.148 56.994 54.840 0.010 0.000 0.753 161 L CB -1.424 40.641 42.059 0.011 0.000 0.890 161 L HN 0.365 nan 8.230 nan 0.000 0.432 162 E N -1.145 119.063 120.200 0.013 0.000 2.130 162 E HA -0.197 4.154 4.350 0.001 0.000 0.196 162 E C 2.122 178.740 176.600 0.029 0.000 0.998 162 E CA 1.562 57.973 56.400 0.017 0.000 0.806 162 E CB -0.201 29.506 29.700 0.012 0.000 0.738 162 E HN 0.418 nan 8.360 nan 0.000 0.459 163 V N 0.513 120.445 119.914 0.030 0.000 2.379 163 V HA -0.220 3.900 4.120 0.001 0.000 0.245 163 V C 2.111 178.266 176.094 0.101 0.000 1.044 163 V CA 1.175 63.508 62.300 0.056 0.000 1.036 163 V CB -0.341 31.499 31.823 0.028 0.000 0.664 163 V HN 0.322 nan 8.190 nan 0.000 0.453 164 I N 0.303 120.924 120.570 0.085 0.000 2.226 164 I HA -0.206 3.964 4.170 0.001 0.000 0.245 164 I C 2.529 178.699 176.117 0.089 0.000 1.100 164 I CA 1.610 62.983 61.300 0.122 0.000 1.374 164 I CB -1.293 36.762 38.000 0.091 0.000 1.057 164 I HN 0.478 nan 8.210 nan 0.000 0.413 165 E N 0.296 120.530 120.200 0.057 0.000 2.085 165 E HA -0.255 4.095 4.350 0.001 0.000 0.194 165 E C 2.350 178.971 176.600 0.037 0.000 0.994 165 E CA 1.125 57.547 56.400 0.038 0.000 0.801 165 E CB -0.215 29.500 29.700 0.025 0.000 0.743 165 E HN 0.403 nan 8.360 nan 0.000 0.453 166 R N 0.879 121.405 120.500 0.044 0.000 2.062 166 R HA -0.142 4.198 4.340 0.001 0.000 0.231 166 R C 1.442 177.767 176.300 0.041 0.000 1.136 166 R CA 1.744 57.867 56.100 0.039 0.000 0.948 166 R CB 0.023 30.349 30.300 0.043 0.000 0.845 166 R HN 0.048 nan 8.270 nan 0.000 0.430 167 D N -0.626 119.813 120.400 0.064 0.000 2.310 167 D HA -0.092 4.549 4.640 0.001 0.000 0.212 167 D C 1.335 177.639 176.300 0.007 0.000 0.965 167 D CA 1.514 55.538 54.000 0.040 0.000 0.879 167 D CB 0.111 40.964 40.800 0.088 0.000 0.921 167 D HN 0.434 nan 8.370 nan 0.000 0.510 168 T N -3.168 111.404 114.554 0.030 0.000 3.105 168 T HA 0.057 4.408 4.350 0.001 0.000 0.253 168 T C 1.274 175.985 174.700 0.019 0.000 1.047 168 T CA -0.176 61.939 62.100 0.026 0.000 0.944 168 T CB 0.383 69.281 68.868 0.049 0.000 1.016 168 T HN -0.170 nan 8.240 nan 0.000 0.544 169 D N 1.960 122.366 120.400 0.012 0.000 2.149 169 D HA -0.081 4.559 4.640 0.001 0.000 0.198 169 D C 0.915 177.214 176.300 -0.002 0.000 0.990 169 D CA 1.042 55.043 54.000 0.002 0.000 0.839 169 D CB 0.299 41.102 40.800 0.005 0.000 0.948 169 D HN 0.473 nan 8.370 nan 0.000 0.460 170 R N -0.170 120.335 120.500 0.007 0.000 2.867 170 R HA 0.292 4.632 4.340 0.001 0.000 0.268 170 R C -1.102 175.208 176.300 0.016 0.000 1.014 170 R CA -0.936 55.173 56.100 0.015 0.000 0.946 170 R CB 0.686 30.999 30.300 0.022 0.000 1.208 170 R HN -0.080 nan 8.270 nan 0.000 0.477 171 D N 1.808 122.226 120.400 0.031 0.000 2.570 171 D HA -0.076 4.564 4.640 0.001 0.000 0.243 171 D C -0.272 175.940 176.300 -0.147 0.000 1.171 171 D CA 1.000 54.954 54.000 -0.076 0.000 0.879 171 D CB 0.115 40.903 40.800 -0.020 0.000 1.143 171 D HN 0.373 nan 8.370 nan 0.000 0.511 172 N N 3.081 121.613 118.700 -0.280 0.000 2.621 172 N HA 0.174 4.914 4.740 0.001 0.000 0.237 172 N C -0.983 174.337 175.510 -0.316 0.000 0.997 172 N CA -0.594 52.331 53.050 -0.209 0.000 0.918 172 N CB 0.340 38.721 38.487 -0.177 0.000 1.122 172 N HN 0.062 nan 8.380 nan 0.000 0.510 173 F N 2.345 122.254 119.950 -0.069 0.000 2.427 173 F HA 0.362 4.889 4.527 -0.000 0.000 0.352 173 F C 0.626 176.380 175.800 -0.077 0.000 1.100 173 F CA -0.151 57.809 58.000 -0.068 0.000 1.191 173 F CB 1.082 40.055 39.000 -0.045 0.000 1.128 173 F HN 0.143 nan 8.300 nan 0.000 0.533 174 K N 1.618 122.066 120.400 0.081 0.000 2.422 174 K HA 0.466 4.787 4.320 0.001 0.000 0.251 174 K C -0.550 176.076 176.600 0.043 0.000 0.933 174 K CA -0.926 55.373 56.287 0.020 0.000 0.798 174 K CB 2.148 34.608 32.500 -0.066 0.000 1.238 174 K HN 0.679 nan 8.250 nan 0.000 0.428 175 S N 0.527 116.246 115.700 0.032 0.000 2.634 175 S HA 0.274 4.744 4.470 0.001 0.000 0.261 175 S C 1.252 175.869 174.600 0.027 0.000 1.271 175 S CA -0.160 58.059 58.200 0.031 0.000 0.985 175 S CB 1.337 64.551 63.200 0.023 0.000 0.968 175 S HN 0.699 nan 8.310 nan 0.000 0.568 176 A N 0.564 123.401 122.820 0.028 0.000 1.933 176 A HA -0.050 4.270 4.320 0.001 0.000 0.218 176 A C 1.968 179.571 177.584 0.031 0.000 1.175 176 A CA 1.708 53.763 52.037 0.030 0.000 0.628 176 A CB -1.159 17.859 19.000 0.030 0.000 0.814 176 A HN 0.870 nan 8.150 nan 0.000 0.444 177 E N 0.425 120.641 120.200 0.028 0.000 2.077 177 E HA -0.155 4.195 4.350 0.001 0.000 0.193 177 E C 1.880 178.502 176.600 0.036 0.000 0.989 177 E CA 1.589 58.007 56.400 0.029 0.000 0.800 177 E CB -0.328 29.386 29.700 0.024 0.000 0.746 177 E HN 0.771 nan 8.360 nan 0.000 0.452 178 E N 0.364 120.584 120.200 0.033 0.000 2.150 178 E HA -0.098 4.252 4.350 0.001 0.000 0.193 178 E C 2.023 178.657 176.600 0.058 0.000 0.985 178 E CA 0.844 57.266 56.400 0.038 0.000 0.814 178 E CB -0.142 29.565 29.700 0.011 0.000 0.752 178 E HN 0.273 nan 8.360 nan 0.000 0.466 179 A N 1.287 124.134 122.820 0.045 0.000 1.898 179 A HA -0.155 4.165 4.320 0.001 0.000 0.216 179 A C 2.159 179.797 177.584 0.090 0.000 1.181 179 A CA 0.920 52.996 52.037 0.064 0.000 0.620 179 A CB -0.453 18.570 19.000 0.038 0.000 0.819 179 A HN 0.213 nan 8.150 nan 0.000 0.442 180 L N 0.287 121.545 121.223 0.059 0.000 2.017 180 L HA -0.145 4.196 4.340 0.001 0.000 0.208 180 L C 2.252 179.154 176.870 0.054 0.000 1.073 180 L CA 2.379 57.244 54.840 0.042 0.000 0.745 180 L CB -0.648 41.428 42.059 0.028 0.000 0.894 180 L HN 0.442 nan 8.230 nan 0.000 0.432 181 E N -1.255 118.988 120.200 0.072 0.000 2.153 181 E HA -0.280 4.070 4.350 0.001 0.000 0.194 181 E C 2.111 178.778 176.600 0.110 0.000 0.988 181 E CA 1.398 57.844 56.400 0.076 0.000 0.811 181 E CB -0.596 29.153 29.700 0.081 0.000 0.746 181 E HN 0.598 nan 8.360 nan 0.000 0.466 182 Y N 0.704 121.001 120.300 -0.006 0.000 2.457 182 Y HA 0.069 4.619 4.550 0.001 0.000 0.292 182 Y C 1.566 177.458 175.900 -0.014 0.000 1.125 182 Y CA 1.320 59.416 58.100 -0.007 0.000 1.254 182 Y CB 0.309 38.766 38.460 -0.005 0.000 1.012 182 Y HN 0.198 nan 8.280 nan 0.000 0.555 183 G N -0.653 108.174 108.800 0.045 0.000 2.134 183 G HA2 -0.248 3.712 3.960 0.001 0.000 0.209 183 G HA3 -0.248 3.712 3.960 0.001 0.000 0.209 183 G C 0.858 175.762 174.900 0.007 0.000 0.993 183 G CA 0.351 45.436 45.100 -0.025 0.000 0.669 183 G HN 0.393 nan 8.290 nan 0.000 0.519 184 L N 0.012 121.281 121.223 0.077 0.000 2.209 184 L HA 0.386 4.726 4.340 0.001 0.000 0.207 184 L C 1.743 178.616 176.870 0.005 0.000 1.094 184 L CA 1.396 56.271 54.840 0.058 0.000 0.790 184 L CB -0.141 41.977 42.059 0.099 0.000 0.932 184 L HN 0.625 nan 8.230 nan 0.000 0.447 185 I N -5.751 114.818 120.570 -0.001 0.000 3.108 185 I HA 0.368 4.539 4.170 0.001 0.000 0.312 185 I C -0.339 175.736 176.117 -0.069 0.000 1.095 185 I CA -0.785 60.489 61.300 -0.043 0.000 1.000 185 I CB 1.899 39.888 38.000 -0.019 0.000 1.229 185 I HN -0.206 nan 8.210 nan 0.000 0.454 186 D N 0.689 121.005 120.400 -0.140 0.000 2.422 186 D HA 0.156 4.797 4.640 0.001 0.000 0.218 186 D C 0.025 176.255 176.300 -0.116 0.000 1.047 186 D CA 0.719 54.635 54.000 -0.140 0.000 0.885 186 D CB 1.131 41.809 40.800 -0.203 0.000 1.035 186 D HN 0.481 nan 8.370 nan 0.000 0.502 187 K N 0.623 120.945 120.400 -0.130 0.000 2.546 187 K HA 0.419 4.739 4.320 0.001 0.000 0.264 187 K C -1.747 174.908 176.600 0.093 0.000 0.937 187 K CA -0.540 55.742 56.287 -0.007 0.000 0.833 187 K CB 2.251 34.771 32.500 0.033 0.000 1.378 187 K HN -0.214 nan 8.250 nan 0.000 0.432 188 I N 5.046 125.673 120.570 0.096 0.000 2.321 188 I HA 0.244 4.414 4.170 0.001 0.000 0.291 188 I C -0.114 176.064 176.117 0.101 0.000 0.998 188 I CA -0.916 60.441 61.300 0.095 0.000 1.227 188 I CB 1.179 39.211 38.000 0.053 0.000 1.368 188 I HN 0.426 nan 8.210 nan 0.000 0.466 189 L N 6.540 127.820 121.223 0.096 0.000 2.410 189 L HA 0.190 4.531 4.340 0.001 0.000 0.273 189 L C 1.176 178.053 176.870 0.012 0.000 1.152 189 L CA 0.164 55.026 54.840 0.036 0.000 0.855 189 L CB 0.785 42.825 42.059 -0.033 0.000 1.129 189 L HN 0.784 nan 8.230 nan 0.000 0.463 190 T N -1.525 113.033 114.554 0.006 0.000 3.447 190 T HA 0.448 4.798 4.350 0.001 0.000 0.218 190 T C 0.445 175.140 174.700 -0.007 0.000 0.972 190 T CA 0.458 62.559 62.100 0.002 0.000 1.264 190 T CB 0.240 69.114 68.868 0.010 0.000 1.284 190 T HN 0.738 nan 8.240 nan 0.000 0.361 191 H N 0.000 119.067 119.070 -0.005 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 -0.008 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