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_I 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 -0.032 0.000 2.045 18 D CA 0.000 54.003 54.000 0.005 0.000 0.868 18 D CB 0.000 40.831 40.800 0.051 0.000 0.688 19 I N 3.484 123.983 120.570 -0.120 0.000 2.286 19 I HA -0.134 4.036 4.170 0.001 0.000 0.248 19 I C 1.080 177.059 176.117 -0.231 0.000 1.115 19 I CA 1.693 62.859 61.300 -0.222 0.000 1.392 19 I CB -0.290 37.486 38.000 -0.373 0.000 1.065 19 I HN 0.577 nan 8.210 nan 0.000 0.418 20 Y N -0.555 119.751 120.300 0.010 0.000 2.263 20 Y HA -0.124 4.426 4.550 0.001 0.000 0.292 20 Y C 2.965 178.864 175.900 -0.002 0.000 1.130 20 Y CA 1.519 59.623 58.100 0.006 0.000 1.179 20 Y CB -1.269 37.195 38.460 0.006 0.000 0.998 20 Y HN 0.172 nan 8.280 nan 0.000 0.532 21 S N -0.084 115.696 115.700 0.133 0.000 2.419 21 S HA -0.223 4.247 4.470 0.001 0.000 0.233 21 S C 2.249 176.878 174.600 0.048 0.000 1.016 21 S CA 1.351 59.595 58.200 0.073 0.000 0.974 21 S CB -0.175 63.053 63.200 0.047 0.000 0.786 21 S HN 0.337 nan 8.310 nan 0.000 0.492 22 R N 1.120 121.636 120.500 0.027 0.000 2.073 22 R HA 0.188 4.529 4.340 0.001 0.000 0.229 22 R C 2.111 178.421 176.300 0.016 0.000 1.120 22 R CA 1.426 57.533 56.100 0.011 0.000 0.967 22 R CB -0.878 29.414 30.300 -0.014 0.000 0.862 22 R HN 0.480 nan 8.270 nan 0.000 0.436 23 L N 0.082 121.317 121.223 0.019 0.000 2.093 23 L HA -0.116 4.225 4.340 0.001 0.000 0.208 23 L C 2.140 179.014 176.870 0.006 0.000 1.085 23 L CA 0.683 55.528 54.840 0.007 0.000 0.755 23 L CB -0.536 41.537 42.059 0.023 0.000 0.904 23 L HN 0.221 nan 8.230 nan 0.000 0.435 24 L N 0.158 121.406 121.223 0.041 0.000 2.141 24 L HA -0.169 4.172 4.340 0.001 0.000 0.209 24 L C 2.333 179.247 176.870 0.073 0.000 1.094 24 L CA 1.699 56.575 54.840 0.059 0.000 0.763 24 L CB -0.427 41.680 42.059 0.080 0.000 0.908 24 L HN -0.009 nan 8.230 nan 0.000 0.437 25 K N -0.177 120.260 120.400 0.062 0.000 2.280 25 K HA -0.074 4.246 4.320 0.001 0.000 0.202 25 K C 1.023 177.642 176.600 0.032 0.000 1.047 25 K CA 1.092 57.415 56.287 0.060 0.000 0.942 25 K CB -0.200 32.326 32.500 0.044 0.000 0.739 25 K HN 0.380 nan 8.250 nan 0.000 0.457 26 D N 0.124 120.532 120.400 0.014 0.000 2.525 26 D HA 0.121 4.762 4.640 0.001 0.000 0.229 26 D C -0.718 175.571 176.300 -0.020 0.000 1.202 26 D CA -0.012 53.986 54.000 -0.003 0.000 0.828 26 D CB 0.339 41.136 40.800 -0.006 0.000 1.008 26 D HN 0.061 nan 8.370 nan 0.000 0.493 27 R N 0.279 120.772 120.500 -0.010 0.000 3.336 27 R HA -0.157 4.184 4.340 0.001 0.000 0.260 27 R C -0.381 175.877 176.300 -0.070 0.000 1.032 27 R CA 0.568 56.656 56.100 -0.021 0.000 0.693 27 R CB -2.027 28.259 30.300 -0.023 0.000 1.134 27 R HN 0.309 nan 8.270 nan 0.000 0.433 28 I N 1.315 121.822 120.570 -0.105 0.000 2.447 28 I HA 0.400 4.570 4.170 0.001 0.000 0.287 28 I C 0.366 176.381 176.117 -0.171 0.000 1.023 28 I CA -0.820 60.329 61.300 -0.252 0.000 1.083 28 I CB 1.664 39.417 38.000 -0.411 0.000 1.245 28 I HN 0.040 nan 8.210 nan 0.000 0.434 29 I N 6.157 126.635 120.570 -0.154 0.000 2.412 29 I HA 0.381 4.552 4.170 0.001 0.000 0.296 29 I C -0.179 175.909 176.117 -0.049 0.000 0.987 29 I CA -0.593 60.672 61.300 -0.059 0.000 1.180 29 I CB 1.685 39.679 38.000 -0.011 0.000 1.340 29 I HN 0.403 nan 8.210 nan 0.000 0.455 30 M N 6.859 126.456 119.600 -0.004 0.000 2.101 30 M HA 0.287 4.767 4.480 0.001 0.000 0.340 30 M C -1.039 175.260 176.300 -0.002 0.000 1.057 30 M CA -0.856 54.470 55.300 0.043 0.000 0.984 30 M CB 1.271 33.913 32.600 0.071 0.000 1.560 30 M HN 0.321 nan 8.290 nan 0.000 0.435 31 L N 5.085 126.338 121.223 0.050 0.000 2.360 31 L HA 0.562 4.903 4.340 0.001 0.000 0.265 31 L C 0.368 177.260 176.870 0.037 0.000 1.066 31 L CA 0.303 55.161 54.840 0.030 0.000 0.929 31 L CB 0.480 42.573 42.059 0.058 0.000 1.306 31 L HN 0.761 nan 8.230 nan 0.000 0.434 32 G N 2.064 110.862 108.800 -0.003 0.000 4.547 32 G HA2 0.466 4.426 3.960 0.001 0.000 0.301 32 G HA3 0.466 4.426 3.960 0.001 0.000 0.301 32 G C -0.345 174.554 174.900 -0.001 0.000 1.240 32 G CA 0.450 45.559 45.100 0.014 0.000 0.970 32 G HN 0.713 nan 8.290 nan 0.000 0.574 33 S N -1.332 114.368 115.700 -0.001 0.000 2.615 33 S HA 0.783 5.253 4.470 0.001 0.000 0.269 33 S C -0.044 174.562 174.600 0.010 0.000 1.161 33 S CA -0.224 57.976 58.200 -0.000 0.000 0.817 33 S CB 1.300 64.488 63.200 -0.019 0.000 1.131 33 S HN 1.111 nan 8.310 nan 0.000 0.467 34 A N 0.938 123.765 122.820 0.013 0.000 2.507 34 A HA 0.491 4.812 4.320 0.001 0.000 0.235 34 A C 0.205 177.798 177.584 0.015 0.000 1.070 34 A CA -0.271 51.776 52.037 0.018 0.000 0.768 34 A CB -0.612 18.398 19.000 0.017 0.000 1.011 34 A HN 0.793 nan 8.150 nan 0.000 0.502 35 I N 2.506 123.088 120.570 0.021 0.000 2.301 35 I HA 0.261 4.431 4.170 0.001 0.000 0.292 35 I C -0.399 175.727 176.117 0.014 0.000 1.046 35 I CA -0.362 60.950 61.300 0.021 0.000 1.282 35 I CB 0.561 38.580 38.000 0.033 0.000 1.409 35 I HN 0.809 nan 8.210 nan 0.000 0.484 36 D N 3.648 124.054 120.400 0.009 0.000 2.533 36 D HA 0.202 4.842 4.640 0.001 0.000 0.247 36 D C 0.270 176.573 176.300 0.004 0.000 1.056 36 D CA -0.654 53.349 54.000 0.005 0.000 1.054 36 D CB 0.935 41.736 40.800 0.002 0.000 1.400 36 D HN 0.195 nan 8.370 nan 0.000 0.533 37 D N -0.359 120.042 120.400 0.001 0.000 2.158 37 D HA -0.166 4.475 4.640 0.001 0.000 0.197 37 D C 1.363 177.662 176.300 -0.001 0.000 0.995 37 D CA 1.103 55.103 54.000 0.001 0.000 0.846 37 D CB -0.054 40.745 40.800 -0.002 0.000 0.941 37 D HN 0.331 nan 8.370 nan 0.000 0.456 38 N N 0.130 118.827 118.700 -0.005 0.000 2.058 38 N HA -0.110 4.631 4.740 0.001 0.000 0.191 38 N C 2.090 177.594 175.510 -0.010 0.000 1.037 38 N CA 0.660 53.705 53.050 -0.009 0.000 0.848 38 N CB -0.530 37.950 38.487 -0.011 0.000 1.021 38 N HN 0.074 nan 8.380 nan 0.000 0.422 39 V N 1.911 121.819 119.914 -0.009 0.000 2.287 39 V HA -0.251 3.869 4.120 0.001 0.000 0.248 39 V C 2.479 178.573 176.094 0.000 0.000 1.053 39 V CA 1.967 64.261 62.300 -0.010 0.000 1.027 39 V CB -1.084 30.735 31.823 -0.007 0.000 0.646 39 V HN 0.319 nan 8.190 nan 0.000 0.447 40 A N 0.496 123.321 122.820 0.009 0.000 1.883 40 A HA -0.256 4.064 4.320 0.001 0.000 0.217 40 A C 2.055 179.648 177.584 0.015 0.000 1.186 40 A CA 2.194 54.243 52.037 0.020 0.000 0.624 40 A CB -0.718 18.296 19.000 0.024 0.000 0.822 40 A HN 0.613 nan 8.150 nan 0.000 0.444 41 N N -0.167 118.536 118.700 0.005 0.000 2.244 41 N HA -0.107 4.633 4.740 0.001 0.000 0.183 41 N C 2.003 177.512 175.510 -0.002 0.000 1.016 41 N CA 1.424 54.474 53.050 0.000 0.000 0.866 41 N CB -0.480 38.003 38.487 -0.006 0.000 0.980 41 N HN 0.503 nan 8.380 nan 0.000 0.430 42 S N 0.744 116.440 115.700 -0.007 0.000 2.345 42 S HA 0.007 4.478 4.470 0.001 0.000 0.220 42 S C 1.908 176.507 174.600 -0.002 0.000 1.031 42 S CA 0.488 58.679 58.200 -0.015 0.000 0.996 42 S CB -0.075 63.108 63.200 -0.027 0.000 0.882 42 S HN 0.078 nan 8.310 nan 0.000 0.445 43 I N 1.778 122.352 120.570 0.006 0.000 2.163 43 I HA -0.111 4.059 4.170 0.001 0.000 0.243 43 I C 2.456 178.595 176.117 0.035 0.000 1.085 43 I CA 1.061 62.374 61.300 0.022 0.000 1.347 43 I CB -1.669 36.350 38.000 0.031 0.000 1.044 43 I HN 0.209 nan 8.210 nan 0.000 0.408 44 V N 0.756 120.690 119.914 0.032 0.000 2.287 44 V HA -0.271 3.850 4.120 0.001 0.000 0.248 44 V C 2.659 178.778 176.094 0.042 0.000 1.053 44 V CA 2.100 64.421 62.300 0.035 0.000 1.027 44 V CB -0.710 31.125 31.823 0.021 0.000 0.646 44 V HN 0.381 nan 8.190 nan 0.000 0.447 45 S N -0.712 115.007 115.700 0.031 0.000 2.368 45 S HA -0.284 4.186 4.470 0.001 0.000 0.225 45 S C 1.979 176.633 174.600 0.090 0.000 1.030 45 S CA 1.690 59.915 58.200 0.041 0.000 0.999 45 S CB -0.341 62.861 63.200 0.003 0.000 0.844 45 S HN 0.671 nan 8.310 nan 0.000 0.459 46 Q N 0.528 120.373 119.800 0.075 0.000 2.084 46 Q HA -0.030 4.310 4.340 0.001 0.000 0.202 46 Q C 2.214 178.316 176.000 0.169 0.000 0.978 46 Q CA 1.064 56.945 55.803 0.130 0.000 0.844 46 Q CB -0.371 28.411 28.738 0.073 0.000 0.898 46 Q HN 0.469 nan 8.270 nan 0.000 0.426 47 L N 0.227 121.515 121.223 0.107 0.000 2.017 47 L HA -0.211 4.129 4.340 0.001 0.000 0.208 47 L C 2.287 179.219 176.870 0.102 0.000 1.073 47 L CA 1.013 55.907 54.840 0.090 0.000 0.745 47 L CB -0.379 41.724 42.059 0.072 0.000 0.894 47 L HN 0.270 nan 8.230 nan 0.000 0.432 48 L N -1.555 119.738 121.223 0.117 0.000 2.093 48 L HA -0.234 4.107 4.340 0.001 0.000 0.208 48 L C 2.545 179.497 176.870 0.136 0.000 1.085 48 L CA 1.068 55.980 54.840 0.120 0.000 0.755 48 L CB -0.577 41.541 42.059 0.099 0.000 0.904 48 L HN 0.173 nan 8.230 nan 0.000 0.435 49 F N 1.069 121.032 119.950 0.021 0.000 2.051 49 F HA -0.228 4.300 4.527 0.001 0.000 0.296 49 F C 2.227 178.035 175.800 0.015 0.000 1.122 49 F CA 1.608 59.617 58.000 0.015 0.000 1.201 49 F CB -0.383 38.622 39.000 0.009 0.000 0.978 49 F HN -0.152 nan 8.300 nan 0.000 0.472 50 L N 0.004 121.181 121.223 -0.078 0.000 2.079 50 L HA -0.212 4.128 4.340 0.001 0.000 0.210 50 L C 2.739 179.516 176.870 -0.155 0.000 1.081 50 L CA 1.192 55.923 54.840 -0.181 0.000 0.752 50 L CB -1.281 40.770 42.059 -0.013 0.000 0.896 50 L HN 0.293 nan 8.230 nan 0.000 0.433 51 A N -0.089 122.691 122.820 -0.067 0.000 1.969 51 A HA -0.073 4.248 4.320 0.001 0.000 0.218 51 A C 2.523 180.064 177.584 -0.071 0.000 1.169 51 A CA 1.508 53.519 52.037 -0.043 0.000 0.635 51 A CB -0.493 18.519 19.000 0.020 0.000 0.810 51 A HN 0.394 nan 8.150 nan 0.000 0.445 52 A N -0.216 122.544 122.820 -0.100 0.000 1.897 52 A HA -0.108 4.212 4.320 0.001 0.000 0.215 52 A C 1.916 179.402 177.584 -0.163 0.000 1.181 52 A CA 1.464 53.439 52.037 -0.102 0.000 0.620 52 A CB -0.434 18.520 19.000 -0.077 0.000 0.821 52 A HN 0.593 nan 8.150 nan 0.000 0.443 53 E N -1.019 119.004 120.200 -0.294 0.000 2.106 53 E HA -0.116 4.235 4.350 0.001 0.000 0.192 53 E C -0.284 176.222 176.600 -0.157 0.000 0.984 53 E CA 1.079 57.316 56.400 -0.272 0.000 0.806 53 E CB 0.165 29.617 29.700 -0.413 0.000 0.750 53 E HN 0.481 nan 8.360 nan 0.000 0.458 54 D N -1.488 118.831 120.400 -0.134 0.000 2.354 54 D HA 0.045 4.685 4.640 0.001 0.000 0.230 54 D C -2.386 173.872 176.300 -0.070 0.000 1.361 54 D CA -1.384 52.565 54.000 -0.086 0.000 0.992 54 D CB 1.355 42.110 40.800 -0.075 0.000 1.409 54 D HN -0.162 nan 8.370 nan 0.000 0.573 55 P HA 0.024 nan 4.420 nan 0.000 0.242 55 P C 0.546 177.818 177.300 -0.046 0.000 1.197 55 P CA 0.427 63.496 63.100 -0.052 0.000 0.765 55 P CB 0.888 32.557 31.700 -0.051 0.000 0.936 56 E N 0.413 120.587 120.200 -0.042 0.000 2.152 56 E HA 0.099 4.449 4.350 0.001 0.000 0.195 56 E C 0.643 177.227 176.600 -0.027 0.000 0.934 56 E CA 0.359 56.739 56.400 -0.034 0.000 0.869 56 E CB -0.288 29.395 29.700 -0.030 0.000 0.842 56 E HN 0.312 nan 8.360 nan 0.000 0.472 57 K N 2.945 123.328 120.400 -0.029 0.000 2.447 57 K HA -0.005 4.315 4.320 0.001 0.000 0.281 57 K C 0.638 177.228 176.600 -0.017 0.000 1.031 57 K CA 0.137 56.411 56.287 -0.021 0.000 1.019 57 K CB 0.363 32.848 32.500 -0.026 0.000 0.918 57 K HN 0.219 nan 8.250 nan 0.000 0.476 58 E N 3.366 123.564 120.200 -0.005 0.000 2.409 58 E HA 0.145 4.496 4.350 0.001 0.000 0.257 58 E C -0.465 176.137 176.600 0.003 0.000 1.150 58 E CA -0.260 56.143 56.400 0.004 0.000 0.942 58 E CB 0.609 30.323 29.700 0.023 0.000 0.979 58 E HN 0.368 nan 8.360 nan 0.000 0.447 59 I N 1.031 121.607 120.570 0.010 0.000 2.603 59 I HA 0.224 4.394 4.170 0.001 0.000 0.300 59 I C -0.554 175.574 176.117 0.018 0.000 1.017 59 I CA -1.038 60.264 61.300 0.003 0.000 1.098 59 I CB 2.228 40.230 38.000 0.004 0.000 1.279 59 I HN 0.433 nan 8.210 nan 0.000 0.437 60 S N 5.186 120.876 115.700 -0.017 0.000 2.456 60 S HA 0.487 4.957 4.470 0.001 0.000 0.316 60 S C -0.750 173.814 174.600 -0.061 0.000 1.089 60 S CA -0.413 57.786 58.200 -0.001 0.000 1.101 60 S CB 1.294 64.479 63.200 -0.026 0.000 0.995 60 S HN 0.347 nan 8.310 nan 0.000 0.468 61 L N 5.679 126.948 121.223 0.077 0.000 2.277 61 L HA 0.488 4.828 4.340 0.001 0.000 0.284 61 L C -1.544 175.489 176.870 0.273 0.000 1.028 61 L CA -0.393 54.504 54.840 0.095 0.000 0.835 61 L CB -0.076 42.043 42.059 0.099 0.000 1.215 61 L HN 0.493 nan 8.230 nan 0.000 0.425 62 Y N 5.825 126.165 120.300 0.067 0.000 2.359 62 Y HA 0.426 4.976 4.550 0.000 0.000 0.334 62 Y C 0.323 176.260 175.900 0.062 0.000 1.058 62 Y CA -0.979 57.161 58.100 0.067 0.000 1.244 62 Y CB 0.676 39.178 38.460 0.070 0.000 1.187 62 Y HN 0.415 nan 8.280 nan 0.000 0.510 63 I N 3.545 124.238 120.570 0.206 0.000 2.433 63 I HA 0.297 4.467 4.170 0.001 0.000 0.292 63 I C -0.284 175.888 176.117 0.091 0.000 1.001 63 I CA -0.664 60.714 61.300 0.130 0.000 1.119 63 I CB 1.745 39.810 38.000 0.110 0.000 1.289 63 I HN 0.480 nan 8.210 nan 0.000 0.438 64 N N 3.788 122.536 118.700 0.080 0.000 2.751 64 N HA 0.210 4.950 4.740 0.001 0.000 0.234 64 N C -1.622 173.919 175.510 0.052 0.000 1.403 64 N CA -0.139 52.947 53.050 0.061 0.000 0.747 64 N CB 1.088 39.613 38.487 0.064 0.000 1.326 64 N HN 0.577 nan 8.380 nan 0.000 0.532 65 S N 1.319 117.048 115.700 0.048 0.000 2.549 65 S HA 0.636 5.106 4.470 0.001 0.000 0.280 65 S C -2.305 172.315 174.600 0.033 0.000 1.109 65 S CA -1.353 56.871 58.200 0.040 0.000 0.905 65 S CB 1.665 64.891 63.200 0.043 0.000 1.081 65 S HN 0.269 nan 8.310 nan 0.000 0.477 66 P HA 0.286 nan 4.420 nan 0.000 0.245 66 P C 0.879 178.187 177.300 0.013 0.000 1.206 66 P CA 0.891 64.005 63.100 0.023 0.000 0.781 66 P CB -0.150 31.570 31.700 0.034 0.000 0.994 67 G N -1.001 107.813 108.800 0.025 0.000 2.451 67 G HA2 0.259 4.220 3.960 0.001 0.000 0.208 67 G HA3 0.259 4.220 3.960 0.001 0.000 0.208 67 G C -0.164 174.757 174.900 0.034 0.000 1.248 67 G CA -0.259 44.860 45.100 0.032 0.000 0.989 67 G HN 0.606 nan 8.290 nan 0.000 0.559 68 G N -1.622 107.198 108.800 0.035 0.000 2.534 68 G HA2 0.571 4.532 3.960 0.001 0.000 0.142 68 G HA3 0.571 4.532 3.960 0.001 0.000 0.142 68 G C 0.280 175.187 174.900 0.012 0.000 1.178 68 G CA 1.004 46.118 45.100 0.024 0.000 1.037 68 G HN 2.311 nan 8.290 nan 0.000 0.474 69 S N -0.016 115.687 115.700 0.004 0.000 2.549 69 S HA 0.271 4.742 4.470 0.001 0.000 0.286 69 S C 1.796 176.384 174.600 -0.021 0.000 1.314 69 S CA 0.092 58.287 58.200 -0.008 0.000 1.062 69 S CB 0.026 63.223 63.200 -0.005 0.000 0.865 69 S HN 0.479 nan 8.310 nan 0.000 0.498 70 I N 3.871 124.415 120.570 -0.043 0.000 2.252 70 I HA -0.151 4.020 4.170 0.001 0.000 0.245 70 I C 2.687 178.767 176.117 -0.062 0.000 1.102 70 I CA 1.595 62.847 61.300 -0.080 0.000 1.385 70 I CB -0.791 37.147 38.000 -0.104 0.000 1.064 70 I HN 0.860 nan 8.210 nan 0.000 0.414 71 T N -0.909 113.624 114.554 -0.036 0.000 2.915 71 T HA -0.013 4.338 4.350 0.001 0.000 0.269 71 T C 1.903 176.606 174.700 0.005 0.000 1.071 71 T CA 0.891 62.981 62.100 -0.016 0.000 1.132 71 T CB -0.271 68.589 68.868 -0.013 0.000 0.878 71 T HN 0.328 nan 8.240 nan 0.000 0.479 72 A N 1.679 124.503 122.820 0.006 0.000 1.897 72 A HA 0.376 4.697 4.320 0.001 0.000 0.215 72 A C 2.689 180.300 177.584 0.045 0.000 1.181 72 A CA 1.271 53.321 52.037 0.021 0.000 0.620 72 A CB -1.442 17.567 19.000 0.016 0.000 0.821 72 A HN 0.577 nan 8.150 nan 0.000 0.443 73 G N -0.857 107.967 108.800 0.041 0.000 2.408 73 G HA2 -0.155 3.805 3.960 0.001 0.000 0.217 73 G HA3 -0.155 3.805 3.960 0.001 0.000 0.217 73 G C 1.461 176.450 174.900 0.148 0.000 1.150 73 G CA 1.168 46.320 45.100 0.087 0.000 0.776 73 G HN 0.320 nan 8.290 nan 0.000 0.542 74 M N 1.173 120.829 119.600 0.093 0.000 2.296 74 M HA 0.121 4.602 4.480 0.001 0.000 0.265 74 M C 2.929 179.346 176.300 0.195 0.000 1.064 74 M CA 0.948 56.349 55.300 0.168 0.000 1.109 74 M CB -1.087 31.554 32.600 0.068 0.000 1.396 74 M HN 0.319 nan 8.290 nan 0.000 0.430 75 A N 0.714 123.603 122.820 0.116 0.000 1.877 75 A HA -0.132 4.189 4.320 0.001 0.000 0.216 75 A C 2.253 179.899 177.584 0.104 0.000 1.186 75 A CA 1.347 53.435 52.037 0.085 0.000 0.620 75 A CB -0.744 18.285 19.000 0.049 0.000 0.822 75 A HN 0.437 nan 8.150 nan 0.000 0.443 76 I N -2.095 118.551 120.570 0.126 0.000 2.142 76 I HA -0.257 3.914 4.170 0.001 0.000 0.240 76 I C 2.491 178.708 176.117 0.166 0.000 1.078 76 I CA 1.867 63.244 61.300 0.129 0.000 1.343 76 I CB -0.543 37.537 38.000 0.134 0.000 1.046 76 I HN 0.531 nan 8.210 nan 0.000 0.405 77 Y N 2.202 122.576 120.300 0.123 0.000 2.081 77 Y HA -0.357 4.193 4.550 0.001 0.000 0.280 77 Y C 2.237 178.207 175.900 0.117 0.000 1.163 77 Y CA 2.017 60.203 58.100 0.144 0.000 1.135 77 Y CB -0.457 38.159 38.460 0.260 0.000 0.970 77 Y HN 0.194 nan 8.280 nan 0.000 0.498 78 D N -0.861 119.610 120.400 0.118 0.000 2.149 78 D HA -0.158 4.482 4.640 0.001 0.000 0.198 78 D C 2.109 178.414 176.300 0.007 0.000 0.990 78 D CA 1.958 55.973 54.000 0.024 0.000 0.839 78 D CB -0.369 40.497 40.800 0.110 0.000 0.948 78 D HN 0.434 nan 8.370 nan 0.000 0.460 79 T N 0.344 114.917 114.554 0.032 0.000 2.857 79 T HA -0.043 4.308 4.350 0.001 0.000 0.266 79 T C 2.131 176.866 174.700 0.059 0.000 1.048 79 T CA 0.642 62.781 62.100 0.066 0.000 1.139 79 T CB -0.069 68.830 68.868 0.052 0.000 0.874 79 T HN 0.135 nan 8.240 nan 0.000 0.455 80 M N 0.909 120.500 119.600 -0.015 0.000 2.108 80 M HA -0.144 4.336 4.480 0.001 0.000 0.261 80 M C 2.545 178.791 176.300 -0.089 0.000 1.066 80 M CA 1.385 56.657 55.300 -0.047 0.000 1.107 80 M CB -0.306 32.251 32.600 -0.072 0.000 1.356 80 M HN 0.094 nan 8.290 nan 0.000 0.406 81 Q N -0.663 119.033 119.800 -0.173 0.000 2.123 81 Q HA -0.076 4.265 4.340 0.001 0.000 0.199 81 Q C 1.941 177.915 176.000 -0.044 0.000 0.966 81 Q CA 1.413 57.121 55.803 -0.159 0.000 0.845 81 Q CB -0.708 27.877 28.738 -0.255 0.000 0.907 81 Q HN 0.514 nan 8.270 nan 0.000 0.439 82 F N 2.308 122.201 119.950 -0.096 0.000 2.075 82 F HA -0.095 4.433 4.527 0.001 0.000 0.297 82 F C 1.277 177.051 175.800 -0.043 0.000 1.113 82 F CA 0.444 58.411 58.000 -0.055 0.000 1.218 82 F CB -0.141 38.837 39.000 -0.036 0.000 0.984 82 F HN 0.020 nan 8.300 nan 0.000 0.472 83 I N -0.396 120.192 120.570 0.031 0.000 2.836 83 I HA 0.068 4.238 4.170 0.001 0.000 0.285 83 I C 1.148 177.182 176.117 -0.138 0.000 1.174 83 I CA -0.670 60.596 61.300 -0.058 0.000 1.405 83 I CB 0.754 38.792 38.000 0.063 0.000 1.385 83 I HN -0.049 nan 8.210 nan 0.000 0.594 84 K N 3.494 123.809 120.400 -0.143 0.000 2.025 84 K HA 0.139 4.459 4.320 0.001 0.000 0.207 84 K C -1.677 174.879 176.600 -0.073 0.000 1.049 84 K CA 0.873 57.088 56.287 -0.120 0.000 0.933 84 K CB -1.789 30.645 32.500 -0.109 0.000 0.714 84 K HN 0.586 nan 8.250 nan 0.000 0.438 85 P HA -0.050 nan 4.420 nan 0.000 0.265 85 P C -0.854 176.430 177.300 -0.027 0.000 1.187 85 P CA 0.457 63.536 63.100 -0.034 0.000 0.766 85 P CB 0.421 32.105 31.700 -0.026 0.000 0.820 86 K N 1.431 121.820 120.400 -0.017 0.000 2.276 86 K HA 0.307 4.627 4.320 0.001 0.000 0.283 86 K C -0.584 176.021 176.600 0.008 0.000 1.044 86 K CA -0.595 55.687 56.287 -0.009 0.000 0.944 86 K CB 0.650 33.148 32.500 -0.002 0.000 1.012 86 K HN 0.166 nan 8.250 nan 0.000 0.472 87 V N 3.338 123.258 119.914 0.010 0.000 2.350 87 V HA 0.105 4.225 4.120 0.001 0.000 0.276 87 V C 0.035 176.163 176.094 0.056 0.000 1.028 87 V CA -0.622 61.696 62.300 0.031 0.000 0.860 87 V CB 1.015 32.852 31.823 0.023 0.000 0.990 87 V HN 0.889 nan 8.190 nan 0.000 0.453 88 S N 3.261 119.020 115.700 0.098 0.000 2.578 88 S HA 0.771 5.241 4.470 0.001 0.000 0.283 88 S C -0.017 174.699 174.600 0.192 0.000 1.195 88 S CA -0.562 57.736 58.200 0.162 0.000 1.050 88 S CB 1.689 65.047 63.200 0.264 0.000 1.012 88 S HN 0.869 nan 8.310 nan 0.000 0.511 89 T N -0.533 114.146 114.554 0.207 0.000 2.863 89 T HA 0.730 5.080 4.350 0.001 0.000 0.285 89 T C -0.808 174.058 174.700 0.276 0.000 1.009 89 T CA -0.734 61.492 62.100 0.211 0.000 0.989 89 T CB 0.583 69.526 68.868 0.125 0.000 1.004 89 T HN 0.457 nan 8.240 nan 0.000 0.455 90 I N 2.277 123.000 120.570 0.255 0.000 2.447 90 I HA 0.380 4.550 4.170 0.001 0.000 0.287 90 I C 0.033 176.196 176.117 0.077 0.000 1.023 90 I CA -0.675 60.717 61.300 0.153 0.000 1.083 90 I CB 1.635 39.594 38.000 -0.069 0.000 1.245 90 I HN 0.969 nan 8.210 nan 0.000 0.434 91 C N 8.098 127.437 119.300 0.064 0.000 2.303 91 C HA 0.615 5.075 4.460 0.001 0.000 0.341 91 C C 0.036 175.029 174.990 0.005 0.000 1.244 91 C CA -0.532 58.512 59.018 0.043 0.000 1.765 91 C CB -1.035 26.734 27.740 0.048 0.000 2.379 91 C HN 0.774 nan 8.230 nan 0.000 0.530 92 I N 7.858 128.425 120.570 -0.005 0.000 2.410 92 I HA 0.603 4.774 4.170 0.001 0.000 0.286 92 I C 0.785 176.907 176.117 0.009 0.000 1.009 92 I CA 1.259 62.544 61.300 -0.025 0.000 1.111 92 I CB 0.980 38.937 38.000 -0.072 0.000 1.262 92 I HN 1.033 nan 8.210 nan 0.000 0.443 93 G N 7.013 115.819 108.800 0.010 0.000 3.675 93 G HA2 -0.284 3.676 3.960 0.001 0.000 0.275 93 G HA3 -0.284 3.676 3.960 0.001 0.000 0.275 93 G C -0.375 174.545 174.900 0.032 0.000 1.648 93 G CA 0.415 45.528 45.100 0.021 0.000 1.093 93 G HN 0.746 nan 8.290 nan 0.000 0.617 94 M N 1.145 120.769 119.600 0.040 0.000 2.386 94 M HA 0.853 5.333 4.480 0.001 0.000 0.293 94 M C -0.715 175.612 176.300 0.044 0.000 1.120 94 M CA -0.061 55.269 55.300 0.051 0.000 0.909 94 M CB 2.134 34.772 32.600 0.063 0.000 1.661 94 M HN 1.992 nan 8.290 nan 0.000 0.452 95 A N 3.861 126.703 122.820 0.037 0.000 2.709 95 A HA 0.896 5.216 4.320 0.001 0.000 0.332 95 A C -0.872 176.705 177.584 -0.011 0.000 1.241 95 A CA -0.184 51.869 52.037 0.026 0.000 0.782 95 A CB -0.066 18.954 19.000 0.034 0.000 1.109 95 A HN 1.180 nan 8.150 nan 0.000 0.472 96 A N 1.264 124.065 122.820 -0.031 0.000 2.337 96 A HA 0.897 5.217 4.320 0.001 0.000 0.331 96 A C 0.853 178.355 177.584 -0.138 0.000 1.137 96 A CA 0.378 52.339 52.037 -0.127 0.000 0.807 96 A CB 0.842 19.762 19.000 -0.133 0.000 1.250 96 A HN 2.067 nan 8.150 nan 0.000 0.468 97 S N -0.571 114.960 115.700 -0.282 0.000 4.059 97 S HA -0.299 4.172 4.470 0.001 0.000 0.624 97 S C 1.462 176.071 174.600 0.015 0.000 2.019 97 S CA 1.938 60.036 58.200 -0.170 0.000 4.197 97 S CB -1.182 61.993 63.200 -0.042 0.000 0.215 97 S HN 1.472 nan 8.310 nan 0.000 0.609 98 M N 2.129 121.759 119.600 0.049 0.000 2.358 98 M HA 0.089 4.569 4.480 0.001 0.000 0.264 98 M C 1.821 178.213 176.300 0.153 0.000 1.064 98 M CA 2.351 57.705 55.300 0.089 0.000 1.093 98 M CB -1.136 31.483 32.600 0.032 0.000 1.401 98 M HN 0.588 nan 8.290 nan 0.000 0.440 99 G N -1.149 107.704 108.800 0.089 0.000 2.402 99 G HA2 -0.073 3.887 3.960 0.001 0.000 0.216 99 G HA3 -0.073 3.887 3.960 0.001 0.000 0.216 99 G C 1.544 176.499 174.900 0.092 0.000 1.162 99 G CA 0.763 45.916 45.100 0.087 0.000 0.777 99 G HN 0.594 nan 8.290 nan 0.000 0.539 100 A N 0.367 123.228 122.820 0.067 0.000 1.930 100 A HA 0.102 4.423 4.320 0.001 0.000 0.217 100 A C 2.138 179.781 177.584 0.098 0.000 1.175 100 A CA 1.428 53.497 52.037 0.054 0.000 0.627 100 A CB -0.537 18.465 19.000 0.002 0.000 0.815 100 A HN 0.368 nan 8.150 nan 0.000 0.443 101 F N 0.699 120.646 119.950 -0.006 0.000 2.095 101 F HA -0.164 4.363 4.527 0.001 0.000 0.298 101 F C 1.896 177.716 175.800 0.033 0.000 1.104 101 F CA 1.802 59.798 58.000 -0.007 0.000 1.232 101 F CB -0.239 38.738 39.000 -0.038 0.000 0.987 101 F HN 0.143 nan 8.300 nan 0.000 0.475 102 L N -0.573 120.756 121.223 0.176 0.000 2.093 102 L HA -0.195 4.146 4.340 0.001 0.000 0.208 102 L C 2.401 179.298 176.870 0.046 0.000 1.085 102 L CA 0.804 55.719 54.840 0.126 0.000 0.755 102 L CB -0.817 41.350 42.059 0.181 0.000 0.904 102 L HN 0.277 nan 8.230 nan 0.000 0.435 103 L N 0.509 121.758 121.223 0.044 0.000 2.012 103 L HA -0.169 4.172 4.340 0.001 0.000 0.210 103 L C 2.622 179.484 176.870 -0.013 0.000 1.073 103 L CA 2.110 56.971 54.840 0.034 0.000 0.748 103 L CB -0.723 41.360 42.059 0.040 0.000 0.891 103 L HN 0.143 nan 8.230 nan 0.000 0.431 104 A N -0.692 122.091 122.820 -0.061 0.000 2.070 104 A HA -0.023 4.298 4.320 0.001 0.000 0.220 104 A C 2.314 179.820 177.584 -0.129 0.000 1.159 104 A CA 1.437 53.413 52.037 -0.101 0.000 0.656 104 A CB -1.017 17.901 19.000 -0.137 0.000 0.800 104 A HN 0.585 nan 8.150 nan 0.000 0.453 105 A N -0.193 122.541 122.820 -0.143 0.000 2.167 105 A HA 0.408 4.728 4.320 0.001 0.000 0.214 105 A C 1.500 179.081 177.584 -0.004 0.000 1.151 105 A CA 0.701 52.713 52.037 -0.042 0.000 0.735 105 A CB -1.020 18.041 19.000 0.102 0.000 0.802 105 A HN 0.730 nan 8.150 nan 0.000 0.467 106 G N -0.136 108.659 108.800 -0.008 0.000 2.630 106 G HA2 0.304 4.264 3.960 0.001 0.000 0.236 106 G HA3 0.304 4.264 3.960 0.001 0.000 0.236 106 G C -0.038 174.849 174.900 -0.021 0.000 1.248 106 G CA -0.098 45.003 45.100 0.002 0.000 0.844 106 G HN 0.394 nan 8.290 nan 0.000 0.588 107 E N -0.026 120.166 120.200 -0.013 0.000 2.585 107 E HA 0.026 4.376 4.350 0.001 0.000 0.252 107 E C 0.618 177.191 176.600 -0.045 0.000 0.981 107 E CA -0.131 56.255 56.400 -0.024 0.000 0.943 107 E CB 0.447 30.143 29.700 -0.007 0.000 0.923 107 E HN 0.358 nan 8.360 nan 0.000 0.486 108 K N 3.910 124.282 120.400 -0.047 0.000 2.473 108 K HA 0.110 4.430 4.320 0.001 0.000 0.277 108 K C 0.932 177.490 176.600 -0.069 0.000 1.052 108 K CA 1.406 57.657 56.287 -0.059 0.000 1.114 108 K CB -0.319 32.154 32.500 -0.045 0.000 0.869 108 K HN 0.700 nan 8.250 nan 0.000 0.481 109 G N 4.053 112.791 108.800 -0.104 0.000 2.232 109 G HA2 -0.258 3.703 3.960 0.001 0.000 0.226 109 G HA3 -0.258 3.703 3.960 0.001 0.000 0.226 109 G C 0.201 174.979 174.900 -0.203 0.000 0.996 109 G CA 0.323 45.352 45.100 -0.118 0.000 0.626 109 G HN 0.573 nan 8.290 nan 0.000 0.509 110 K N 0.522 120.791 120.400 -0.217 0.000 2.896 110 K HA 0.318 4.638 4.320 0.001 0.000 0.210 110 K C 0.201 176.545 176.600 -0.428 0.000 1.116 110 K CA -0.367 55.739 56.287 -0.301 0.000 1.050 110 K CB 0.681 33.202 32.500 0.034 0.000 0.812 110 K HN 0.229 nan 8.250 nan 0.000 0.462 111 R N 0.982 121.152 120.500 -0.549 0.000 2.288 111 R HA 0.332 4.672 4.340 0.001 0.000 0.326 111 R C -0.996 175.048 176.300 -0.426 0.000 0.959 111 R CA -0.562 55.355 56.100 -0.305 0.000 0.834 111 R CB 0.729 30.940 30.300 -0.148 0.000 1.157 111 R HN 0.031 nan 8.270 nan 0.000 0.470 112 Y N 0.637 120.949 120.300 0.020 0.000 2.650 112 Y HA 0.825 5.375 4.550 0.000 0.000 0.331 112 Y C 0.220 176.119 175.900 -0.001 0.000 1.082 112 Y CA -1.227 56.878 58.100 0.007 0.000 1.171 112 Y CB 1.780 40.239 38.460 -0.000 0.000 1.326 112 Y HN 0.572 nan 8.280 nan 0.000 0.513 113 A N 0.709 123.634 122.820 0.175 0.000 2.589 113 A HA 0.685 5.005 4.320 0.001 0.000 0.296 113 A C -1.727 175.891 177.584 0.057 0.000 1.062 113 A CA -0.794 51.293 52.037 0.083 0.000 0.686 113 A CB 0.953 19.988 19.000 0.058 0.000 1.282 113 A HN 0.695 nan 8.150 nan 0.000 0.404 114 L N 1.599 122.833 121.223 0.019 0.000 2.421 114 L HA 0.318 4.658 4.340 0.001 0.000 0.263 114 L C -1.410 175.467 176.870 0.012 0.000 1.122 114 L CA -1.927 52.914 54.840 0.002 0.000 0.804 114 L CB 0.937 42.982 42.059 -0.023 0.000 1.150 114 L HN 0.517 nan 8.230 nan 0.000 0.457 115 P HA -0.205 nan 4.420 nan 0.000 0.219 115 P C 0.167 177.473 177.300 0.010 0.000 1.158 115 P CA 1.683 64.790 63.100 0.011 0.000 0.895 115 P CB 0.085 31.788 31.700 0.005 0.000 0.792 116 N N -1.972 116.732 118.700 0.006 0.000 2.279 116 N HA 0.118 4.858 4.740 0.001 0.000 0.226 116 N C -0.313 175.204 175.510 0.011 0.000 1.126 116 N CA -0.048 53.006 53.050 0.007 0.000 0.846 116 N CB 0.012 38.500 38.487 0.002 0.000 1.050 116 N HN -0.000 nan 8.380 nan 0.000 0.502 117 S N 0.652 116.362 115.700 0.016 0.000 2.584 117 S HA 0.071 4.542 4.470 0.001 0.000 0.270 117 S C 0.232 174.851 174.600 0.033 0.000 1.346 117 S CA -0.115 58.098 58.200 0.022 0.000 1.018 117 S CB 1.046 64.260 63.200 0.024 0.000 0.899 117 S HN 0.292 nan 8.310 nan 0.000 0.542 118 E N 0.692 120.920 120.200 0.046 0.000 2.234 118 E HA 0.545 4.895 4.350 0.001 0.000 0.266 118 E C -1.839 174.802 176.600 0.068 0.000 0.877 118 E CA -0.581 55.863 56.400 0.073 0.000 0.758 118 E CB 1.270 31.030 29.700 0.099 0.000 1.170 118 E HN 0.325 nan 8.360 nan 0.000 0.415 119 V N 5.236 125.183 119.914 0.054 0.000 2.487 119 V HA 0.441 4.561 4.120 0.001 0.000 0.298 119 V C -0.361 175.695 176.094 -0.063 0.000 1.028 119 V CA -0.745 61.556 62.300 0.003 0.000 0.860 119 V CB 1.653 33.474 31.823 -0.004 0.000 0.991 119 V HN 0.731 nan 8.190 nan 0.000 0.427 120 M N 7.569 127.072 119.600 -0.161 0.000 2.259 120 M HA 0.641 5.121 4.480 0.001 0.000 0.304 120 M C -1.290 174.790 176.300 -0.367 0.000 1.019 120 M CA -0.556 54.505 55.300 -0.398 0.000 0.922 120 M CB 1.678 33.820 32.600 -0.762 0.000 1.600 120 M HN 0.775 nan 8.290 nan 0.000 0.433 121 I N 3.029 123.408 120.570 -0.318 0.000 2.530 121 I HA 0.749 4.919 4.170 0.001 0.000 0.297 121 I C -0.804 175.238 176.117 -0.124 0.000 1.011 121 I CA -0.485 60.703 61.300 -0.187 0.000 1.107 121 I CB 2.100 40.053 38.000 -0.079 0.000 1.285 121 I HN 0.927 nan 8.210 nan 0.000 0.436 122 H N 2.507 121.511 119.070 -0.110 0.000 2.883 122 H HA 0.433 4.989 4.556 0.000 0.000 0.277 122 H C -1.697 173.591 175.328 -0.068 0.000 1.451 122 H CA -1.267 54.721 56.048 -0.100 0.000 1.157 122 H CB 1.103 30.788 29.762 -0.129 0.000 1.851 122 H HN 0.757 nan 8.280 nan 0.000 0.566 123 Q N 0.228 119.983 119.800 -0.075 0.000 2.212 123 Q HA 0.523 4.863 4.340 0.001 0.000 0.238 123 Q C -2.724 173.095 176.000 -0.301 0.000 0.955 123 Q CA -2.002 53.718 55.803 -0.138 0.000 0.906 123 Q CB 1.098 29.771 28.738 -0.107 0.000 1.215 123 Q HN 0.308 nan 8.270 nan 0.000 0.478 124 P HA 0.029 nan 4.420 nan 0.000 0.268 124 P C -1.094 176.088 177.300 -0.197 0.000 1.208 124 P CA 0.184 63.177 63.100 -0.178 0.000 0.777 124 P CB 0.422 32.049 31.700 -0.122 0.000 0.875 125 L N 1.257 122.383 121.223 -0.161 0.000 2.362 125 L HA 0.855 5.195 4.340 0.001 0.000 0.271 125 L C 0.770 177.593 176.870 -0.078 0.000 1.002 125 L CA -0.201 54.562 54.840 -0.127 0.000 0.818 125 L CB 2.159 44.147 42.059 -0.118 0.000 1.298 125 L HN 0.557 nan 8.230 nan 0.000 0.420 126 G N 0.532 109.294 108.800 -0.062 0.000 2.634 126 G HA2 0.728 4.689 3.960 0.001 0.000 0.309 126 G HA3 0.728 4.689 3.960 0.001 0.000 0.309 126 G C -1.531 173.348 174.900 -0.035 0.000 1.299 126 G CA -0.089 44.984 45.100 -0.045 0.000 0.798 126 G HN 0.845 nan 8.290 nan 0.000 0.490 127 G N -1.790 106.993 108.800 -0.029 0.000 2.698 127 G HA2 0.845 4.805 3.960 0.001 0.000 0.293 127 G HA3 0.845 4.805 3.960 0.001 0.000 0.293 127 G C -1.311 173.577 174.900 -0.020 0.000 1.437 127 G CA 0.434 45.520 45.100 -0.023 0.000 0.852 127 G HN 1.826 nan 8.290 nan 0.000 0.499 128 A N 0.241 123.051 122.820 -0.018 0.000 2.459 128 A HA 0.846 5.166 4.320 0.001 0.000 0.296 128 A C -0.951 176.625 177.584 -0.013 0.000 1.039 128 A CA -0.530 51.498 52.037 -0.015 0.000 0.698 128 A CB 2.374 21.365 19.000 -0.016 0.000 1.261 128 A HN 0.775 nan 8.150 nan 0.000 0.405 129 Q N 0.615 120.408 119.800 -0.011 0.000 2.389 129 Q HA 0.717 5.057 4.340 0.001 0.000 0.277 129 Q C 0.194 176.189 176.000 -0.008 0.000 1.082 129 Q CA 0.816 56.613 55.803 -0.009 0.000 0.810 129 Q CB 2.140 30.873 28.738 -0.008 0.000 1.374 129 Q HN 2.530 nan 8.270 nan 0.000 0.422 130 G N 1.503 110.299 108.800 -0.007 0.000 2.418 130 G HA2 -0.166 3.794 3.960 0.001 0.000 0.206 130 G HA3 -0.166 3.794 3.960 0.001 0.000 0.206 130 G C -1.095 173.802 174.900 -0.006 0.000 1.202 130 G CA -0.549 44.548 45.100 -0.007 0.000 1.061 130 G HN 0.638 nan 8.290 nan 0.000 0.563 131 Q N 0.289 120.085 119.800 -0.006 0.000 2.421 131 Q HA 0.471 4.811 4.340 0.001 0.000 0.255 131 Q C 1.827 177.823 176.000 -0.007 0.000 1.013 131 Q CA 0.189 55.989 55.803 -0.006 0.000 0.895 131 Q CB 1.095 29.830 28.738 -0.005 0.000 1.271 131 Q HN 1.263 nan 8.270 nan 0.000 0.460 132 A N 2.189 125.006 122.820 -0.006 0.000 1.927 132 A HA -0.238 4.083 4.320 0.001 0.000 0.220 132 A C 2.069 179.649 177.584 -0.007 0.000 1.185 132 A CA 2.435 54.468 52.037 -0.007 0.000 0.639 132 A CB -0.863 18.134 19.000 -0.006 0.000 0.820 132 A HN 0.842 nan 8.150 nan 0.000 0.451 133 T N -0.148 114.402 114.554 -0.006 0.000 2.788 133 T HA -0.142 4.208 4.350 0.001 0.000 0.268 133 T C 1.742 176.437 174.700 -0.008 0.000 1.044 133 T CA 1.753 63.849 62.100 -0.007 0.000 1.139 133 T CB -0.268 68.597 68.868 -0.006 0.000 0.867 133 T HN 0.716 nan 8.240 nan 0.000 0.454 134 E N 0.446 120.642 120.200 -0.008 0.000 2.072 134 E HA 0.011 4.362 4.350 0.001 0.000 0.190 134 E C 2.184 178.778 176.600 -0.010 0.000 0.982 134 E CA 0.741 57.136 56.400 -0.009 0.000 0.803 134 E CB -0.209 29.486 29.700 -0.008 0.000 0.755 134 E HN 0.461 nan 8.360 nan 0.000 0.453 135 I N 1.472 122.036 120.570 -0.010 0.000 2.286 135 I HA -0.272 3.898 4.170 0.001 0.000 0.248 135 I C 2.662 178.771 176.117 -0.013 0.000 1.115 135 I CA 1.202 62.495 61.300 -0.012 0.000 1.392 135 I CB -0.179 37.814 38.000 -0.011 0.000 1.065 135 I HN 0.146 nan 8.210 nan 0.000 0.418 136 E N 1.310 121.504 120.200 -0.011 0.000 2.110 136 E HA -0.221 4.129 4.350 0.001 0.000 0.193 136 E C 2.310 178.903 176.600 -0.012 0.000 0.988 136 E CA 1.140 57.533 56.400 -0.011 0.000 0.804 136 E CB 0.183 29.878 29.700 -0.009 0.000 0.745 136 E HN 0.307 nan 8.360 nan 0.000 0.458 137 I N 1.438 122.001 120.570 -0.011 0.000 2.163 137 I HA -0.249 3.922 4.170 0.001 0.000 0.243 137 I C 2.593 178.701 176.117 -0.015 0.000 1.085 137 I CA 1.460 62.753 61.300 -0.012 0.000 1.347 137 I CB -1.614 36.379 38.000 -0.011 0.000 1.044 137 I HN 0.189 nan 8.210 nan 0.000 0.408 138 A N 0.808 123.619 122.820 -0.016 0.000 1.902 138 A HA -0.108 4.212 4.320 0.001 0.000 0.217 138 A C 2.594 180.164 177.584 -0.022 0.000 1.181 138 A CA 2.018 54.043 52.037 -0.019 0.000 0.623 138 A CB -0.819 18.170 19.000 -0.019 0.000 0.818 138 A HN 0.423 nan 8.150 nan 0.000 0.443 139 A N -0.024 122.784 122.820 -0.020 0.000 1.865 139 A HA -0.212 4.109 4.320 0.001 0.000 0.217 139 A C 2.121 179.692 177.584 -0.023 0.000 1.191 139 A CA 1.953 53.977 52.037 -0.022 0.000 0.623 139 A CB -0.521 18.468 19.000 -0.019 0.000 0.826 139 A HN 0.540 nan 8.150 nan 0.000 0.444 140 K N -0.943 119.446 120.400 -0.019 0.000 2.097 140 K HA -0.173 4.147 4.320 0.001 0.000 0.206 140 K C 2.391 178.979 176.600 -0.021 0.000 1.049 140 K CA 1.505 57.781 56.287 -0.018 0.000 0.933 140 K CB -0.178 32.313 32.500 -0.014 0.000 0.717 140 K HN 0.520 nan 8.250 nan 0.000 0.442 141 R N 1.301 121.787 120.500 -0.023 0.000 2.070 141 R HA -0.086 4.255 4.340 0.001 0.000 0.232 141 R C 2.294 178.573 176.300 -0.035 0.000 1.138 141 R CA 1.381 57.465 56.100 -0.026 0.000 0.936 141 R CB -0.340 29.945 30.300 -0.025 0.000 0.839 141 R HN 0.166 nan 8.270 nan 0.000 0.429 142 I N 0.848 121.396 120.570 -0.038 0.000 2.286 142 I HA -0.262 3.909 4.170 0.001 0.000 0.248 142 I C 1.872 177.959 176.117 -0.049 0.000 1.115 142 I CA 1.149 62.420 61.300 -0.049 0.000 1.392 142 I CB 0.086 38.055 38.000 -0.050 0.000 1.065 142 I HN 0.330 nan 8.210 nan 0.000 0.418 143 L N -0.074 121.126 121.223 -0.039 0.000 2.093 143 L HA -0.213 4.128 4.340 0.001 0.000 0.208 143 L C 2.425 179.275 176.870 -0.034 0.000 1.085 143 L CA 1.027 55.846 54.840 -0.035 0.000 0.755 143 L CB -0.412 41.631 42.059 -0.027 0.000 0.904 143 L HN 0.297 nan 8.230 nan 0.000 0.435 144 L N -0.559 120.645 121.223 -0.032 0.000 2.056 144 L HA -0.220 4.121 4.340 0.001 0.000 0.207 144 L C 2.474 179.320 176.870 -0.040 0.000 1.078 144 L CA 1.155 55.977 54.840 -0.029 0.000 0.749 144 L CB -0.240 41.805 42.059 -0.024 0.000 0.901 144 L HN 0.285 nan 8.230 nan 0.000 0.433 145 L N -0.895 120.296 121.223 -0.053 0.000 2.083 145 L HA -0.220 4.120 4.340 0.001 0.000 0.209 145 L C 2.801 179.616 176.870 -0.091 0.000 1.083 145 L CA 0.985 55.778 54.840 -0.078 0.000 0.752 145 L CB -0.590 41.416 42.059 -0.088 0.000 0.899 145 L HN 0.276 nan 8.230 nan 0.000 0.433 146 R N 0.500 120.956 120.500 -0.074 0.000 2.081 146 R HA -0.191 4.149 4.340 0.001 0.000 0.235 146 R C 1.685 177.956 176.300 -0.048 0.000 1.131 146 R CA 2.117 58.176 56.100 -0.068 0.000 0.960 146 R CB -0.181 30.086 30.300 -0.054 0.000 0.856 146 R HN 0.358 nan 8.270 nan 0.000 0.436 147 D N -0.124 120.255 120.400 -0.036 0.000 2.097 147 D HA -0.134 4.506 4.640 0.001 0.000 0.197 147 D C 1.811 178.102 176.300 -0.016 0.000 0.984 147 D CA 1.214 55.203 54.000 -0.019 0.000 0.826 147 D CB -0.027 40.765 40.800 -0.013 0.000 0.973 147 D HN 0.154 nan 8.370 nan 0.000 0.460 148 K N 0.276 120.657 120.400 -0.031 0.000 2.032 148 K HA -0.112 4.208 4.320 0.001 0.000 0.209 148 K C 2.021 178.601 176.600 -0.034 0.000 1.048 148 K CA 0.891 57.161 56.287 -0.027 0.000 0.927 148 K CB -0.121 32.353 32.500 -0.043 0.000 0.712 148 K HN 0.111 nan 8.250 nan 0.000 0.441 149 L N 0.854 122.017 121.223 -0.101 0.000 2.027 149 L HA -0.202 4.138 4.340 0.001 0.000 0.206 149 L C 2.160 179.070 176.870 0.066 0.000 1.074 149 L CA 1.070 55.825 54.840 -0.141 0.000 0.745 149 L CB -0.630 41.240 42.059 -0.314 0.000 0.898 149 L HN 0.250 nan 8.230 nan 0.000 0.433 150 N N 0.383 119.102 118.700 0.032 0.000 2.149 150 N HA -0.175 4.565 4.740 0.001 0.000 0.188 150 N C 1.757 177.309 175.510 0.070 0.000 1.019 150 N CA 1.229 54.317 53.050 0.063 0.000 0.857 150 N CB -0.135 38.373 38.487 0.034 0.000 0.997 150 N HN 0.334 nan 8.380 nan 0.000 0.426 151 K N 0.271 120.703 120.400 0.053 0.000 2.057 151 K HA -0.013 4.307 4.320 0.001 0.000 0.206 151 K C 1.972 178.610 176.600 0.064 0.000 1.050 151 K CA 0.780 57.095 56.287 0.048 0.000 0.935 151 K CB -0.097 32.426 32.500 0.038 0.000 0.715 151 K HN -0.037 nan 8.250 nan 0.000 0.439 152 V N 1.997 121.972 119.914 0.101 0.000 2.343 152 V HA -0.235 3.886 4.120 0.001 0.000 0.247 152 V C 2.270 178.394 176.094 0.050 0.000 1.051 152 V CA 1.474 63.831 62.300 0.095 0.000 1.036 152 V CB -0.395 31.511 31.823 0.137 0.000 0.654 152 V HN 0.312 nan 8.190 nan 0.000 0.451 153 L N -0.049 121.245 121.223 0.119 0.000 2.013 153 L HA -0.246 4.095 4.340 0.001 0.000 0.212 153 L C 2.745 179.630 176.870 0.024 0.000 1.073 153 L CA 1.852 56.733 54.840 0.068 0.000 0.753 153 L CB -0.753 41.399 42.059 0.154 0.000 0.890 153 L HN 0.411 nan 8.230 nan 0.000 0.432 154 A N -0.005 122.834 122.820 0.031 0.000 1.883 154 A HA -0.254 4.067 4.320 0.001 0.000 0.217 154 A C 2.062 179.634 177.584 -0.020 0.000 1.186 154 A CA 1.948 53.983 52.037 -0.004 0.000 0.624 154 A CB -0.504 18.500 19.000 0.006 0.000 0.822 154 A HN 0.531 nan 8.150 nan 0.000 0.444 155 E N -0.682 119.516 120.200 -0.003 0.000 2.051 155 E HA -0.181 4.169 4.350 0.001 0.000 0.192 155 E C 2.244 178.831 176.600 -0.022 0.000 0.991 155 E CA 1.005 57.401 56.400 -0.006 0.000 0.799 155 E CB -0.221 29.489 29.700 0.017 0.000 0.748 155 E HN 0.346 nan 8.360 nan 0.000 0.449 156 R N 0.391 120.872 120.500 -0.030 0.000 2.115 156 R HA -0.068 4.273 4.340 0.001 0.000 0.230 156 R C 2.509 178.775 176.300 -0.057 0.000 1.111 156 R CA 1.778 57.849 56.100 -0.049 0.000 0.976 156 R CB -0.868 29.380 30.300 -0.087 0.000 0.870 156 R HN 0.405 nan 8.270 nan 0.000 0.445 157 T N -4.256 110.260 114.554 -0.064 0.000 3.010 157 T HA 0.209 4.559 4.350 0.001 0.000 0.252 157 T C 1.534 176.161 174.700 -0.121 0.000 1.047 157 T CA 1.005 63.047 62.100 -0.097 0.000 1.140 157 T CB 0.401 69.183 68.868 -0.144 0.000 0.885 157 T HN 0.340 nan 8.240 nan 0.000 0.464 158 G N 0.796 109.533 108.800 -0.105 0.000 2.195 158 G HA2 -0.175 3.785 3.960 0.001 0.000 0.224 158 G HA3 -0.175 3.785 3.960 0.001 0.000 0.224 158 G C 0.008 174.835 174.900 -0.121 0.000 0.990 158 G CA -0.211 44.831 45.100 -0.097 0.000 0.639 158 G HN 0.623 nan 8.290 nan 0.000 0.514 159 Q N 1.570 121.263 119.800 -0.178 0.000 2.373 159 Q HA 0.360 4.700 4.340 0.001 0.000 0.255 159 Q C -2.119 173.823 176.000 -0.097 0.000 0.980 159 Q CA -1.194 54.493 55.803 -0.193 0.000 0.882 159 Q CB 1.187 29.728 28.738 -0.328 0.000 1.249 159 Q HN 0.391 nan 8.270 nan 0.000 0.438 160 P HA -0.016 nan 4.420 nan 0.000 0.274 160 P C 0.733 178.025 177.300 -0.014 0.000 1.231 160 P CA -0.361 62.720 63.100 -0.032 0.000 0.790 160 P CB 0.832 32.518 31.700 -0.023 0.000 0.951 161 L N 2.497 123.718 121.223 -0.002 0.000 2.043 161 L HA -0.226 4.115 4.340 0.001 0.000 0.212 161 L C 2.345 179.226 176.870 0.018 0.000 1.075 161 L CA 2.140 56.987 54.840 0.012 0.000 0.752 161 L CB -1.430 40.636 42.059 0.011 0.000 0.891 161 L HN 0.368 nan 8.230 nan 0.000 0.432 162 E N -1.160 119.048 120.200 0.013 0.000 2.118 162 E HA -0.195 4.156 4.350 0.001 0.000 0.195 162 E C 2.125 178.743 176.600 0.029 0.000 0.992 162 E CA 1.541 57.952 56.400 0.018 0.000 0.804 162 E CB -0.189 29.518 29.700 0.012 0.000 0.741 162 E HN 0.415 nan 8.360 nan 0.000 0.458 163 V N 0.520 120.453 119.914 0.031 0.000 2.379 163 V HA -0.218 3.903 4.120 0.001 0.000 0.245 163 V C 2.096 178.252 176.094 0.103 0.000 1.044 163 V CA 1.130 63.464 62.300 0.058 0.000 1.036 163 V CB -0.334 31.508 31.823 0.031 0.000 0.664 163 V HN 0.320 nan 8.190 nan 0.000 0.453 164 I N 0.308 120.932 120.570 0.089 0.000 2.179 164 I HA -0.199 3.972 4.170 0.001 0.000 0.242 164 I C 2.539 178.708 176.117 0.088 0.000 1.088 164 I CA 1.584 62.958 61.300 0.124 0.000 1.357 164 I CB -1.309 36.748 38.000 0.094 0.000 1.051 164 I HN 0.472 nan 8.210 nan 0.000 0.409 165 E N 0.291 120.524 120.200 0.056 0.000 2.097 165 E HA -0.264 4.086 4.350 0.001 0.000 0.196 165 E C 2.347 178.968 176.600 0.034 0.000 1.000 165 E CA 1.198 57.620 56.400 0.036 0.000 0.804 165 E CB -0.229 29.485 29.700 0.023 0.000 0.740 165 E HN 0.407 nan 8.360 nan 0.000 0.454 166 R N 0.851 121.376 120.500 0.042 0.000 2.057 166 R HA -0.138 4.202 4.340 0.001 0.000 0.229 166 R C 1.456 177.779 176.300 0.038 0.000 1.136 166 R CA 1.719 57.841 56.100 0.037 0.000 0.952 166 R CB 0.030 30.355 30.300 0.042 0.000 0.848 166 R HN 0.047 nan 8.270 nan 0.000 0.430 167 D N -0.602 119.834 120.400 0.061 0.000 2.310 167 D HA -0.091 4.549 4.640 0.001 0.000 0.212 167 D C 1.315 177.616 176.300 0.002 0.000 0.965 167 D CA 1.492 55.514 54.000 0.035 0.000 0.879 167 D CB 0.117 40.964 40.800 0.078 0.000 0.921 167 D HN 0.433 nan 8.370 nan 0.000 0.510 168 T N -3.183 111.386 114.554 0.025 0.000 3.105 168 T HA 0.058 4.409 4.350 0.001 0.000 0.253 168 T C 1.269 175.977 174.700 0.014 0.000 1.047 168 T CA -0.198 61.914 62.100 0.021 0.000 0.944 168 T CB 0.401 69.295 68.868 0.043 0.000 1.016 168 T HN -0.177 nan 8.240 nan 0.000 0.544 169 D N 1.994 122.398 120.400 0.007 0.000 2.149 169 D HA -0.080 4.561 4.640 0.001 0.000 0.198 169 D C 0.926 177.223 176.300 -0.006 0.000 0.990 169 D CA 1.061 55.060 54.000 -0.002 0.000 0.839 169 D CB 0.299 41.100 40.800 0.003 0.000 0.948 169 D HN 0.480 nan 8.370 nan 0.000 0.460 170 R N -0.222 120.281 120.500 0.004 0.000 2.867 170 R HA 0.297 4.638 4.340 0.001 0.000 0.268 170 R C -1.096 175.212 176.300 0.014 0.000 1.014 170 R CA -0.935 55.173 56.100 0.013 0.000 0.946 170 R CB 0.656 30.968 30.300 0.020 0.000 1.208 170 R HN -0.087 nan 8.270 nan 0.000 0.477 171 D N 1.806 122.223 120.400 0.028 0.000 2.570 171 D HA -0.071 4.569 4.640 0.001 0.000 0.243 171 D C -0.279 175.927 176.300 -0.155 0.000 1.171 171 D CA 0.971 54.920 54.000 -0.084 0.000 0.879 171 D CB 0.101 40.879 40.800 -0.037 0.000 1.143 171 D HN 0.370 nan 8.370 nan 0.000 0.511 172 N N 3.158 121.690 118.700 -0.280 0.000 2.621 172 N HA 0.162 4.902 4.740 0.001 0.000 0.237 172 N C -0.929 174.392 175.510 -0.315 0.000 0.997 172 N CA -0.597 52.327 53.050 -0.210 0.000 0.918 172 N CB 0.308 38.689 38.487 -0.177 0.000 1.122 172 N HN 0.065 nan 8.380 nan 0.000 0.510 173 F N 2.343 122.252 119.950 -0.068 0.000 2.427 173 F HA 0.336 4.863 4.527 -0.000 0.000 0.352 173 F C 0.662 176.417 175.800 -0.075 0.000 1.100 173 F CA -0.110 57.850 58.000 -0.067 0.000 1.191 173 F CB 1.009 39.981 39.000 -0.046 0.000 1.128 173 F HN 0.145 nan 8.300 nan 0.000 0.533 174 K N 1.607 122.056 120.400 0.081 0.000 2.371 174 K HA 0.472 4.793 4.320 0.001 0.000 0.251 174 K C -0.508 176.119 176.600 0.045 0.000 0.934 174 K CA -0.934 55.366 56.287 0.022 0.000 0.798 174 K CB 2.135 34.598 32.500 -0.062 0.000 1.204 174 K HN 0.675 nan 8.250 nan 0.000 0.427 175 S N 0.531 116.252 115.700 0.034 0.000 2.655 175 S HA 0.286 4.756 4.470 0.001 0.000 0.265 175 S C 1.241 175.859 174.600 0.029 0.000 1.240 175 S CA -0.131 58.088 58.200 0.032 0.000 0.986 175 S CB 1.356 64.571 63.200 0.024 0.000 0.985 175 S HN 0.694 nan 8.310 nan 0.000 0.562 176 A N 0.590 123.427 122.820 0.028 0.000 1.933 176 A HA -0.045 4.276 4.320 0.001 0.000 0.218 176 A C 1.965 179.567 177.584 0.031 0.000 1.175 176 A CA 1.729 53.784 52.037 0.030 0.000 0.628 176 A CB -1.184 17.834 19.000 0.030 0.000 0.814 176 A HN 0.875 nan 8.150 nan 0.000 0.444 177 E N 0.411 120.628 120.200 0.028 0.000 2.077 177 E HA -0.153 4.198 4.350 0.001 0.000 0.193 177 E C 1.880 178.502 176.600 0.037 0.000 0.989 177 E CA 1.581 57.999 56.400 0.029 0.000 0.800 177 E CB -0.316 29.399 29.700 0.024 0.000 0.746 177 E HN 0.773 nan 8.360 nan 0.000 0.452 178 E N 0.338 120.559 120.200 0.035 0.000 2.150 178 E HA -0.084 4.266 4.350 0.001 0.000 0.193 178 E C 2.019 178.655 176.600 0.061 0.000 0.985 178 E CA 0.830 57.254 56.400 0.041 0.000 0.814 178 E CB -0.132 29.578 29.700 0.016 0.000 0.752 178 E HN 0.271 nan 8.360 nan 0.000 0.466 179 A N 1.268 124.116 122.820 0.047 0.000 1.930 179 A HA -0.150 4.171 4.320 0.001 0.000 0.217 179 A C 2.154 179.792 177.584 0.090 0.000 1.175 179 A CA 0.885 52.961 52.037 0.065 0.000 0.627 179 A CB -0.428 18.596 19.000 0.039 0.000 0.815 179 A HN 0.212 nan 8.150 nan 0.000 0.443 180 L N 0.253 121.511 121.223 0.060 0.000 2.017 180 L HA -0.136 4.204 4.340 0.001 0.000 0.208 180 L C 2.226 179.128 176.870 0.053 0.000 1.073 180 L CA 2.337 57.202 54.840 0.042 0.000 0.745 180 L CB -0.619 41.457 42.059 0.028 0.000 0.894 180 L HN 0.433 nan 8.230 nan 0.000 0.432 181 E N -1.266 118.978 120.200 0.072 0.000 2.153 181 E HA -0.275 4.076 4.350 0.001 0.000 0.194 181 E C 2.090 178.754 176.600 0.107 0.000 0.988 181 E CA 1.353 57.797 56.400 0.075 0.000 0.811 181 E CB -0.569 29.180 29.700 0.081 0.000 0.746 181 E HN 0.599 nan 8.360 nan 0.000 0.466 182 Y N 0.711 121.008 120.300 -0.005 0.000 2.457 182 Y HA 0.073 4.624 4.550 0.001 0.000 0.292 182 Y C 1.561 177.453 175.900 -0.013 0.000 1.125 182 Y CA 1.310 59.406 58.100 -0.006 0.000 1.254 182 Y CB 0.327 38.785 38.460 -0.004 0.000 1.012 182 Y HN 0.195 nan 8.280 nan 0.000 0.555 183 G N -0.635 108.192 108.800 0.044 0.000 2.144 183 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 183 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 183 G C 0.867 175.772 174.900 0.009 0.000 0.988 183 G CA 0.357 45.442 45.100 -0.025 0.000 0.659 183 G HN 0.393 nan 8.290 nan 0.000 0.522 184 L N 0.046 121.317 121.223 0.080 0.000 2.209 184 L HA 0.381 4.721 4.340 0.001 0.000 0.207 184 L C 1.751 178.625 176.870 0.007 0.000 1.094 184 L CA 1.409 56.286 54.840 0.061 0.000 0.790 184 L CB -0.151 41.968 42.059 0.100 0.000 0.932 184 L HN 0.627 nan 8.230 nan 0.000 0.447 185 I N -5.721 114.848 120.570 -0.000 0.000 3.108 185 I HA 0.367 4.537 4.170 0.001 0.000 0.312 185 I C -0.340 175.736 176.117 -0.069 0.000 1.095 185 I CA -0.785 60.489 61.300 -0.043 0.000 1.000 185 I CB 1.904 39.893 38.000 -0.019 0.000 1.229 185 I HN -0.204 nan 8.210 nan 0.000 0.454 186 D N 0.691 121.008 120.400 -0.139 0.000 2.422 186 D HA 0.160 4.800 4.640 0.001 0.000 0.218 186 D C 0.028 176.260 176.300 -0.114 0.000 1.047 186 D CA 0.708 54.625 54.000 -0.139 0.000 0.885 186 D CB 1.142 41.820 40.800 -0.202 0.000 1.035 186 D HN 0.480 nan 8.370 nan 0.000 0.502 187 K N 0.586 120.912 120.400 -0.125 0.000 2.546 187 K HA 0.421 4.742 4.320 0.001 0.000 0.264 187 K C -1.764 174.894 176.600 0.095 0.000 0.937 187 K CA -0.547 55.740 56.287 -0.001 0.000 0.833 187 K CB 2.260 34.788 32.500 0.046 0.000 1.378 187 K HN -0.215 nan 8.250 nan 0.000 0.432 188 I N 4.947 125.575 120.570 0.097 0.000 2.339 188 I HA 0.247 4.418 4.170 0.001 0.000 0.290 188 I C -0.132 176.044 176.117 0.099 0.000 0.994 188 I CA -0.920 60.437 61.300 0.094 0.000 1.191 188 I CB 1.201 39.233 38.000 0.053 0.000 1.343 188 I HN 0.424 nan 8.210 nan 0.000 0.458 189 L N 6.518 127.797 121.223 0.093 0.000 2.410 189 L HA 0.196 4.536 4.340 0.001 0.000 0.273 189 L C 1.173 178.050 176.870 0.011 0.000 1.152 189 L CA 0.166 55.026 54.840 0.033 0.000 0.855 189 L CB 0.789 42.828 42.059 -0.034 0.000 1.129 189 L HN 0.782 nan 8.230 nan 0.000 0.463 190 T N -1.544 113.013 114.554 0.005 0.000 3.429 190 T HA 0.452 4.803 4.350 0.001 0.000 0.212 190 T C 0.439 175.135 174.700 -0.008 0.000 0.980 190 T CA 0.457 62.558 62.100 0.001 0.000 1.201 190 T CB 0.244 69.118 68.868 0.009 0.000 1.289 190 T HN 0.740 nan 8.240 nan 0.000 0.346 191 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 -0.009 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