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_C 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 0.000 176.283 176.300 -0.029 0.000 2.045 18 D CA 0.000 54.005 54.000 0.008 0.000 0.868 18 D CB 0.000 40.832 40.800 0.053 0.000 0.688 19 I N 3.499 124.000 120.570 -0.115 0.000 2.226 19 I HA -0.140 4.030 4.170 0.001 0.000 0.245 19 I C 1.092 177.076 176.117 -0.222 0.000 1.100 19 I CA 1.707 62.876 61.300 -0.218 0.000 1.374 19 I CB -0.298 37.480 38.000 -0.372 0.000 1.057 19 I HN 0.581 nan 8.210 nan 0.000 0.413 20 Y N -0.530 119.776 120.300 0.010 0.000 2.263 20 Y HA -0.131 4.419 4.550 0.001 0.000 0.292 20 Y C 2.971 178.870 175.900 -0.002 0.000 1.130 20 Y CA 1.533 59.636 58.100 0.006 0.000 1.179 20 Y CB -1.275 37.189 38.460 0.006 0.000 0.998 20 Y HN 0.179 nan 8.280 nan 0.000 0.532 21 S N -0.078 115.705 115.700 0.137 0.000 2.419 21 S HA -0.227 4.244 4.470 0.001 0.000 0.233 21 S C 2.255 176.886 174.600 0.050 0.000 1.016 21 S CA 1.368 59.614 58.200 0.075 0.000 0.974 21 S CB -0.177 63.052 63.200 0.048 0.000 0.786 21 S HN 0.340 nan 8.310 nan 0.000 0.492 22 R N 1.133 121.650 120.500 0.029 0.000 2.075 22 R HA 0.172 4.513 4.340 0.001 0.000 0.232 22 R C 2.125 178.435 176.300 0.017 0.000 1.126 22 R CA 1.480 57.587 56.100 0.013 0.000 0.963 22 R CB -0.896 29.396 30.300 -0.012 0.000 0.858 22 R HN 0.485 nan 8.270 nan 0.000 0.435 23 L N 0.083 121.319 121.223 0.021 0.000 2.083 23 L HA -0.121 4.220 4.340 0.001 0.000 0.209 23 L C 2.160 179.033 176.870 0.006 0.000 1.083 23 L CA 0.709 55.554 54.840 0.008 0.000 0.752 23 L CB -0.540 41.533 42.059 0.024 0.000 0.899 23 L HN 0.225 nan 8.230 nan 0.000 0.433 24 L N 0.141 121.390 121.223 0.042 0.000 2.141 24 L HA -0.169 4.172 4.340 0.001 0.000 0.209 24 L C 2.335 179.248 176.870 0.073 0.000 1.094 24 L CA 1.692 56.567 54.840 0.059 0.000 0.763 24 L CB -0.423 41.684 42.059 0.080 0.000 0.908 24 L HN -0.010 nan 8.230 nan 0.000 0.437 25 K N -0.165 120.272 120.400 0.061 0.000 2.280 25 K HA -0.075 4.245 4.320 0.001 0.000 0.202 25 K C 1.000 177.619 176.600 0.032 0.000 1.047 25 K CA 1.107 57.430 56.287 0.059 0.000 0.942 25 K CB -0.195 32.332 32.500 0.044 0.000 0.739 25 K HN 0.381 nan 8.250 nan 0.000 0.457 26 D N 0.158 120.566 120.400 0.014 0.000 2.525 26 D HA 0.120 4.760 4.640 0.001 0.000 0.229 26 D C -0.705 175.583 176.300 -0.019 0.000 1.202 26 D CA -0.014 53.984 54.000 -0.003 0.000 0.828 26 D CB 0.332 41.128 40.800 -0.006 0.000 1.008 26 D HN 0.066 nan 8.370 nan 0.000 0.493 27 R N 0.254 120.748 120.500 -0.010 0.000 3.422 27 R HA -0.161 4.179 4.340 0.001 0.000 0.267 27 R C -0.328 175.931 176.300 -0.068 0.000 1.074 27 R CA 0.579 56.667 56.100 -0.021 0.000 0.718 27 R CB -2.037 28.250 30.300 -0.022 0.000 1.157 27 R HN 0.318 nan 8.270 nan 0.000 0.440 28 I N 1.333 121.840 120.570 -0.105 0.000 2.410 28 I HA 0.391 4.561 4.170 0.001 0.000 0.286 28 I C 0.395 176.410 176.117 -0.170 0.000 1.009 28 I CA -0.807 60.342 61.300 -0.251 0.000 1.111 28 I CB 1.595 39.347 38.000 -0.413 0.000 1.262 28 I HN 0.038 nan 8.210 nan 0.000 0.443 29 I N 6.218 126.698 120.570 -0.150 0.000 2.377 29 I HA 0.369 4.540 4.170 0.001 0.000 0.293 29 I C -0.151 175.938 176.117 -0.046 0.000 0.987 29 I CA -0.578 60.688 61.300 -0.057 0.000 1.185 29 I CB 1.647 39.641 38.000 -0.010 0.000 1.341 29 I HN 0.407 nan 8.210 nan 0.000 0.455 30 M N 6.915 126.512 119.600 -0.005 0.000 2.088 30 M HA 0.285 4.766 4.480 0.001 0.000 0.346 30 M C -1.024 175.275 176.300 -0.002 0.000 1.111 30 M CA -0.850 54.475 55.300 0.042 0.000 1.017 30 M CB 1.234 33.873 32.600 0.066 0.000 1.568 30 M HN 0.319 nan 8.290 nan 0.000 0.445 31 L N 5.098 126.352 121.223 0.051 0.000 2.360 31 L HA 0.561 4.901 4.340 0.001 0.000 0.265 31 L C 0.378 177.271 176.870 0.038 0.000 1.066 31 L CA 0.292 55.151 54.840 0.032 0.000 0.929 31 L CB 0.491 42.586 42.059 0.059 0.000 1.306 31 L HN 0.764 nan 8.230 nan 0.000 0.434 32 G N 1.970 110.769 108.800 -0.001 0.000 4.547 32 G HA2 0.464 4.424 3.960 0.001 0.000 0.301 32 G HA3 0.464 4.424 3.960 0.001 0.000 0.301 32 G C -0.308 174.592 174.900 0.001 0.000 1.240 32 G CA 0.464 45.573 45.100 0.016 0.000 0.970 32 G HN 0.704 nan 8.290 nan 0.000 0.574 33 S N -1.357 114.343 115.700 -0.000 0.000 2.615 33 S HA 0.786 5.256 4.470 0.001 0.000 0.269 33 S C -0.064 174.542 174.600 0.010 0.000 1.161 33 S CA -0.221 57.980 58.200 0.000 0.000 0.817 33 S CB 1.278 64.467 63.200 -0.019 0.000 1.131 33 S HN 1.085 nan 8.310 nan 0.000 0.467 34 A N 0.823 123.651 122.820 0.012 0.000 2.507 34 A HA 0.520 4.840 4.320 0.001 0.000 0.235 34 A C 0.172 177.764 177.584 0.014 0.000 1.070 34 A CA -0.332 51.715 52.037 0.017 0.000 0.768 34 A CB -0.599 18.411 19.000 0.017 0.000 1.011 34 A HN 0.787 nan 8.150 nan 0.000 0.502 35 I N 2.472 123.054 120.570 0.020 0.000 2.301 35 I HA 0.260 4.430 4.170 0.001 0.000 0.292 35 I C -0.454 175.671 176.117 0.014 0.000 1.046 35 I CA -0.380 60.932 61.300 0.020 0.000 1.282 35 I CB 0.577 38.596 38.000 0.032 0.000 1.409 35 I HN 0.799 nan 8.210 nan 0.000 0.484 36 D N 3.588 123.993 120.400 0.008 0.000 2.533 36 D HA 0.206 4.846 4.640 0.001 0.000 0.247 36 D C 0.296 176.598 176.300 0.004 0.000 1.056 36 D CA -0.672 53.331 54.000 0.004 0.000 1.054 36 D CB 0.942 41.742 40.800 0.001 0.000 1.400 36 D HN 0.191 nan 8.370 nan 0.000 0.533 37 D N -0.319 120.081 120.400 0.001 0.000 2.158 37 D HA -0.175 4.465 4.640 0.001 0.000 0.197 37 D C 1.362 177.661 176.300 -0.002 0.000 0.995 37 D CA 1.135 55.135 54.000 0.001 0.000 0.846 37 D CB -0.059 40.740 40.800 -0.002 0.000 0.941 37 D HN 0.337 nan 8.370 nan 0.000 0.456 38 N N 0.117 118.814 118.700 -0.005 0.000 2.039 38 N HA -0.111 4.629 4.740 0.001 0.000 0.193 38 N C 2.093 177.597 175.510 -0.011 0.000 1.044 38 N CA 0.682 53.726 53.050 -0.009 0.000 0.847 38 N CB -0.547 37.933 38.487 -0.012 0.000 1.030 38 N HN 0.077 nan 8.380 nan 0.000 0.422 39 V N 1.939 121.847 119.914 -0.010 0.000 2.287 39 V HA -0.258 3.862 4.120 0.001 0.000 0.248 39 V C 2.486 178.579 176.094 -0.001 0.000 1.053 39 V CA 1.972 64.265 62.300 -0.011 0.000 1.027 39 V CB -1.094 30.724 31.823 -0.008 0.000 0.646 39 V HN 0.321 nan 8.190 nan 0.000 0.447 40 A N 0.536 123.361 122.820 0.009 0.000 1.883 40 A HA -0.270 4.050 4.320 0.001 0.000 0.217 40 A C 2.063 179.655 177.584 0.014 0.000 1.186 40 A CA 2.252 54.301 52.037 0.019 0.000 0.624 40 A CB -0.762 18.252 19.000 0.023 0.000 0.822 40 A HN 0.612 nan 8.150 nan 0.000 0.444 41 N N -0.133 118.569 118.700 0.004 0.000 2.166 41 N HA -0.118 4.622 4.740 0.001 0.000 0.186 41 N C 2.024 177.532 175.510 -0.004 0.000 1.019 41 N CA 1.473 54.523 53.050 -0.001 0.000 0.856 41 N CB -0.512 37.970 38.487 -0.007 0.000 0.993 41 N HN 0.512 nan 8.380 nan 0.000 0.426 42 S N 0.704 116.399 115.700 -0.009 0.000 2.345 42 S HA -0.001 4.470 4.470 0.001 0.000 0.220 42 S C 1.919 176.516 174.600 -0.004 0.000 1.031 42 S CA 0.495 58.685 58.200 -0.017 0.000 0.996 42 S CB -0.080 63.103 63.200 -0.029 0.000 0.882 42 S HN 0.080 nan 8.310 nan 0.000 0.445 43 I N 1.792 122.365 120.570 0.005 0.000 2.163 43 I HA -0.114 4.056 4.170 0.001 0.000 0.243 43 I C 2.465 178.602 176.117 0.034 0.000 1.085 43 I CA 1.076 62.389 61.300 0.020 0.000 1.347 43 I CB -1.697 36.322 38.000 0.030 0.000 1.044 43 I HN 0.207 nan 8.210 nan 0.000 0.408 44 V N 0.722 120.654 119.914 0.031 0.000 2.287 44 V HA -0.273 3.848 4.120 0.001 0.000 0.248 44 V C 2.661 178.779 176.094 0.040 0.000 1.053 44 V CA 2.088 64.408 62.300 0.034 0.000 1.027 44 V CB -0.720 31.114 31.823 0.019 0.000 0.646 44 V HN 0.380 nan 8.190 nan 0.000 0.447 45 S N -0.749 114.969 115.700 0.029 0.000 2.356 45 S HA -0.282 4.188 4.470 0.001 0.000 0.223 45 S C 1.986 176.638 174.600 0.086 0.000 1.032 45 S CA 1.685 59.908 58.200 0.038 0.000 1.005 45 S CB -0.338 62.861 63.200 -0.001 0.000 0.867 45 S HN 0.667 nan 8.310 nan 0.000 0.449 46 Q N 0.515 120.357 119.800 0.071 0.000 2.084 46 Q HA -0.044 4.297 4.340 0.001 0.000 0.202 46 Q C 2.216 178.316 176.000 0.167 0.000 0.978 46 Q CA 1.088 56.967 55.803 0.126 0.000 0.844 46 Q CB -0.371 28.408 28.738 0.069 0.000 0.898 46 Q HN 0.471 nan 8.270 nan 0.000 0.426 47 L N 0.206 121.492 121.223 0.106 0.000 2.046 47 L HA -0.211 4.130 4.340 0.001 0.000 0.208 47 L C 2.278 179.210 176.870 0.102 0.000 1.077 47 L CA 1.002 55.896 54.840 0.090 0.000 0.747 47 L CB -0.365 41.737 42.059 0.071 0.000 0.896 47 L HN 0.274 nan 8.230 nan 0.000 0.432 48 L N -1.599 119.694 121.223 0.116 0.000 2.093 48 L HA -0.225 4.115 4.340 0.001 0.000 0.208 48 L C 2.534 179.487 176.870 0.138 0.000 1.085 48 L CA 1.009 55.920 54.840 0.119 0.000 0.755 48 L CB -0.557 41.559 42.059 0.096 0.000 0.904 48 L HN 0.172 nan 8.230 nan 0.000 0.435 49 F N 1.078 121.040 119.950 0.019 0.000 2.051 49 F HA -0.222 4.306 4.527 0.001 0.000 0.296 49 F C 2.219 178.027 175.800 0.014 0.000 1.122 49 F CA 1.596 59.605 58.000 0.014 0.000 1.201 49 F CB -0.373 38.632 39.000 0.008 0.000 0.978 49 F HN -0.153 nan 8.300 nan 0.000 0.472 50 L N 0.006 121.190 121.223 -0.065 0.000 2.079 50 L HA -0.208 4.132 4.340 0.001 0.000 0.210 50 L C 2.731 179.512 176.870 -0.149 0.000 1.081 50 L CA 1.187 55.923 54.840 -0.173 0.000 0.752 50 L CB -1.264 40.789 42.059 -0.010 0.000 0.896 50 L HN 0.294 nan 8.230 nan 0.000 0.433 51 A N -0.118 122.664 122.820 -0.063 0.000 1.969 51 A HA -0.058 4.262 4.320 0.001 0.000 0.218 51 A C 2.519 180.063 177.584 -0.068 0.000 1.169 51 A CA 1.464 53.477 52.037 -0.040 0.000 0.635 51 A CB -0.474 18.538 19.000 0.021 0.000 0.810 51 A HN 0.391 nan 8.150 nan 0.000 0.445 52 A N -0.177 122.585 122.820 -0.097 0.000 1.897 52 A HA -0.109 4.211 4.320 0.001 0.000 0.215 52 A C 1.915 179.402 177.584 -0.161 0.000 1.181 52 A CA 1.465 53.443 52.037 -0.100 0.000 0.620 52 A CB -0.430 18.526 19.000 -0.074 0.000 0.821 52 A HN 0.591 nan 8.150 nan 0.000 0.443 53 E N -1.035 118.991 120.200 -0.290 0.000 2.106 53 E HA -0.114 4.236 4.350 0.001 0.000 0.192 53 E C -0.285 176.221 176.600 -0.156 0.000 0.984 53 E CA 1.070 57.308 56.400 -0.269 0.000 0.806 53 E CB 0.168 29.621 29.700 -0.412 0.000 0.750 53 E HN 0.479 nan 8.360 nan 0.000 0.458 54 D N -1.421 118.900 120.400 -0.133 0.000 2.318 54 D HA 0.045 4.685 4.640 0.001 0.000 0.233 54 D C -2.382 173.877 176.300 -0.069 0.000 1.348 54 D CA -1.409 52.540 54.000 -0.085 0.000 0.983 54 D CB 1.310 42.066 40.800 -0.075 0.000 1.416 54 D HN -0.161 nan 8.370 nan 0.000 0.558 55 P HA 0.015 nan 4.420 nan 0.000 0.247 55 P C 0.535 177.808 177.300 -0.045 0.000 1.225 55 P CA 0.447 63.517 63.100 -0.050 0.000 0.768 55 P CB 0.859 32.530 31.700 -0.048 0.000 1.020 56 E N 0.355 120.531 120.200 -0.041 0.000 2.207 56 E HA 0.100 4.451 4.350 0.001 0.000 0.197 56 E C 0.639 177.223 176.600 -0.027 0.000 0.914 56 E CA 0.341 56.722 56.400 -0.033 0.000 0.914 56 E CB -0.276 29.406 29.700 -0.029 0.000 0.893 56 E HN 0.313 nan 8.360 nan 0.000 0.479 57 K N 2.964 123.347 120.400 -0.028 0.000 2.472 57 K HA -0.007 4.313 4.320 0.001 0.000 0.280 57 K C 0.647 177.238 176.600 -0.016 0.000 1.028 57 K CA 0.147 56.421 56.287 -0.021 0.000 1.045 57 K CB 0.362 32.847 32.500 -0.025 0.000 0.902 57 K HN 0.221 nan 8.250 nan 0.000 0.478 58 E N 3.349 123.547 120.200 -0.004 0.000 2.409 58 E HA 0.148 4.498 4.350 0.001 0.000 0.257 58 E C -0.467 176.136 176.600 0.004 0.000 1.150 58 E CA -0.260 56.143 56.400 0.005 0.000 0.942 58 E CB 0.605 30.320 29.700 0.024 0.000 0.979 58 E HN 0.370 nan 8.360 nan 0.000 0.447 59 I N 1.028 121.605 120.570 0.011 0.000 2.646 59 I HA 0.220 4.391 4.170 0.001 0.000 0.299 59 I C -0.579 175.550 176.117 0.020 0.000 1.036 59 I CA -1.021 60.281 61.300 0.005 0.000 1.074 59 I CB 2.236 40.239 38.000 0.006 0.000 1.258 59 I HN 0.430 nan 8.210 nan 0.000 0.430 60 S N 5.290 120.981 115.700 -0.015 0.000 2.456 60 S HA 0.490 4.961 4.470 0.001 0.000 0.316 60 S C -0.735 173.832 174.600 -0.055 0.000 1.089 60 S CA -0.416 57.786 58.200 0.003 0.000 1.101 60 S CB 1.287 64.475 63.200 -0.020 0.000 0.995 60 S HN 0.351 nan 8.310 nan 0.000 0.468 61 L N 5.670 126.941 121.223 0.080 0.000 2.277 61 L HA 0.484 4.824 4.340 0.001 0.000 0.284 61 L C -1.543 175.490 176.870 0.272 0.000 1.028 61 L CA -0.396 54.501 54.840 0.096 0.000 0.835 61 L CB -0.059 42.060 42.059 0.099 0.000 1.215 61 L HN 0.495 nan 8.230 nan 0.000 0.425 62 Y N 5.892 126.232 120.300 0.067 0.000 2.359 62 Y HA 0.412 4.962 4.550 0.000 0.000 0.334 62 Y C 0.324 176.261 175.900 0.062 0.000 1.058 62 Y CA -0.958 57.182 58.100 0.067 0.000 1.244 62 Y CB 0.605 39.107 38.460 0.071 0.000 1.187 62 Y HN 0.415 nan 8.280 nan 0.000 0.510 63 I N 3.645 124.338 120.570 0.205 0.000 2.406 63 I HA 0.293 4.463 4.170 0.001 0.000 0.290 63 I C -0.227 175.944 176.117 0.091 0.000 0.999 63 I CA -0.653 60.724 61.300 0.129 0.000 1.124 63 I CB 1.688 39.753 38.000 0.108 0.000 1.289 63 I HN 0.473 nan 8.210 nan 0.000 0.441 64 N N 3.864 122.612 118.700 0.079 0.000 2.732 64 N HA 0.207 4.947 4.740 0.001 0.000 0.235 64 N C -1.587 173.954 175.510 0.052 0.000 1.466 64 N CA -0.146 52.940 53.050 0.061 0.000 0.751 64 N CB 1.084 39.610 38.487 0.064 0.000 1.317 64 N HN 0.587 nan 8.380 nan 0.000 0.525 65 S N 1.309 117.037 115.700 0.047 0.000 2.549 65 S HA 0.645 5.115 4.470 0.001 0.000 0.280 65 S C -2.305 172.313 174.600 0.031 0.000 1.109 65 S CA -1.342 56.882 58.200 0.039 0.000 0.905 65 S CB 1.708 64.933 63.200 0.042 0.000 1.081 65 S HN 0.259 nan 8.310 nan 0.000 0.477 66 P HA 0.297 nan 4.420 nan 0.000 0.251 66 P C 0.874 178.180 177.300 0.009 0.000 1.223 66 P CA 0.899 64.011 63.100 0.021 0.000 0.796 66 P CB -0.064 31.656 31.700 0.033 0.000 1.068 67 G N -1.084 107.729 108.800 0.021 0.000 2.416 67 G HA2 0.286 4.246 3.960 0.001 0.000 0.203 67 G HA3 0.286 4.246 3.960 0.001 0.000 0.203 67 G C -0.199 174.720 174.900 0.031 0.000 1.227 67 G CA -0.221 44.895 45.100 0.027 0.000 1.041 67 G HN 0.591 nan 8.290 nan 0.000 0.546 68 G N -1.578 107.241 108.800 0.032 0.000 2.491 68 G HA2 0.562 4.522 3.960 0.001 0.000 0.183 68 G HA3 0.562 4.522 3.960 0.001 0.000 0.183 68 G C 0.267 175.174 174.900 0.011 0.000 1.221 68 G CA 0.996 46.110 45.100 0.023 0.000 0.996 68 G HN 2.306 nan 8.290 nan 0.000 0.474 69 S N -0.045 115.657 115.700 0.004 0.000 2.537 69 S HA 0.277 4.747 4.470 0.001 0.000 0.286 69 S C 1.806 176.393 174.600 -0.021 0.000 1.299 69 S CA 0.119 58.314 58.200 -0.008 0.000 1.067 69 S CB 0.023 63.220 63.200 -0.005 0.000 0.864 69 S HN 0.494 nan 8.310 nan 0.000 0.494 70 I N 3.894 124.438 120.570 -0.043 0.000 2.202 70 I HA -0.155 4.016 4.170 0.001 0.000 0.242 70 I C 2.718 178.798 176.117 -0.061 0.000 1.091 70 I CA 1.620 62.872 61.300 -0.080 0.000 1.368 70 I CB -0.805 37.134 38.000 -0.102 0.000 1.058 70 I HN 0.868 nan 8.210 nan 0.000 0.410 71 T N -0.831 113.702 114.554 -0.035 0.000 2.915 71 T HA -0.037 4.313 4.350 0.001 0.000 0.269 71 T C 1.923 176.626 174.700 0.006 0.000 1.071 71 T CA 0.921 63.012 62.100 -0.015 0.000 1.132 71 T CB -0.318 68.543 68.868 -0.011 0.000 0.878 71 T HN 0.329 nan 8.240 nan 0.000 0.479 72 A N 1.760 124.583 122.820 0.006 0.000 1.897 72 A HA 0.341 4.662 4.320 0.001 0.000 0.215 72 A C 2.720 180.332 177.584 0.046 0.000 1.181 72 A CA 1.384 53.434 52.037 0.022 0.000 0.620 72 A CB -1.516 17.494 19.000 0.016 0.000 0.821 72 A HN 0.587 nan 8.150 nan 0.000 0.443 73 G N -0.867 107.958 108.800 0.042 0.000 2.418 73 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 73 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 73 G C 1.460 176.450 174.900 0.150 0.000 1.158 73 G CA 1.215 46.368 45.100 0.088 0.000 0.771 73 G HN 0.329 nan 8.290 nan 0.000 0.545 74 M N 1.119 120.777 119.600 0.097 0.000 2.296 74 M HA 0.126 4.606 4.480 0.001 0.000 0.265 74 M C 2.911 179.328 176.300 0.195 0.000 1.064 74 M CA 0.925 56.330 55.300 0.174 0.000 1.109 74 M CB -1.023 31.622 32.600 0.075 0.000 1.396 74 M HN 0.324 nan 8.290 nan 0.000 0.430 75 A N 0.676 123.566 122.820 0.117 0.000 1.873 75 A HA -0.115 4.206 4.320 0.001 0.000 0.215 75 A C 2.240 179.887 177.584 0.104 0.000 1.186 75 A CA 1.252 53.340 52.037 0.086 0.000 0.616 75 A CB -0.704 18.326 19.000 0.049 0.000 0.823 75 A HN 0.431 nan 8.150 nan 0.000 0.442 76 I N -2.019 118.627 120.570 0.126 0.000 2.179 76 I HA -0.256 3.914 4.170 0.001 0.000 0.242 76 I C 2.497 178.714 176.117 0.167 0.000 1.088 76 I CA 1.848 63.225 61.300 0.129 0.000 1.357 76 I CB -0.513 37.568 38.000 0.134 0.000 1.051 76 I HN 0.535 nan 8.210 nan 0.000 0.409 77 Y N 2.163 122.537 120.300 0.122 0.000 2.097 77 Y HA -0.342 4.208 4.550 0.001 0.000 0.282 77 Y C 2.232 178.201 175.900 0.115 0.000 1.152 77 Y CA 1.951 60.136 58.100 0.141 0.000 1.136 77 Y CB -0.433 38.180 38.460 0.255 0.000 0.975 77 Y HN 0.185 nan 8.280 nan 0.000 0.498 78 D N -0.827 119.638 120.400 0.109 0.000 2.149 78 D HA -0.158 4.483 4.640 0.001 0.000 0.198 78 D C 2.100 178.399 176.300 -0.002 0.000 0.990 78 D CA 1.951 55.958 54.000 0.012 0.000 0.839 78 D CB -0.355 40.508 40.800 0.105 0.000 0.948 78 D HN 0.427 nan 8.370 nan 0.000 0.460 79 T N 0.383 114.954 114.554 0.028 0.000 2.857 79 T HA -0.047 4.304 4.350 0.001 0.000 0.266 79 T C 2.134 176.868 174.700 0.056 0.000 1.048 79 T CA 0.645 62.782 62.100 0.062 0.000 1.139 79 T CB -0.065 68.832 68.868 0.048 0.000 0.874 79 T HN 0.134 nan 8.240 nan 0.000 0.455 80 M N 0.888 120.478 119.600 -0.017 0.000 2.108 80 M HA -0.147 4.334 4.480 0.001 0.000 0.261 80 M C 2.561 178.806 176.300 -0.092 0.000 1.066 80 M CA 1.397 56.669 55.300 -0.047 0.000 1.107 80 M CB -0.300 32.258 32.600 -0.071 0.000 1.356 80 M HN 0.094 nan 8.290 nan 0.000 0.406 81 Q N -0.645 119.046 119.800 -0.182 0.000 2.083 81 Q HA -0.088 4.252 4.340 0.001 0.000 0.198 81 Q C 1.942 177.911 176.000 -0.052 0.000 0.969 81 Q CA 1.457 57.159 55.803 -0.168 0.000 0.838 81 Q CB -0.734 27.842 28.738 -0.271 0.000 0.900 81 Q HN 0.514 nan 8.270 nan 0.000 0.436 82 F N 2.259 122.149 119.950 -0.101 0.000 2.075 82 F HA -0.102 4.425 4.527 0.001 0.000 0.297 82 F C 1.285 177.059 175.800 -0.045 0.000 1.113 82 F CA 0.459 58.425 58.000 -0.057 0.000 1.218 82 F CB -0.152 38.825 39.000 -0.038 0.000 0.984 82 F HN 0.027 nan 8.300 nan 0.000 0.472 83 I N -0.438 120.155 120.570 0.039 0.000 2.836 83 I HA 0.062 4.232 4.170 0.001 0.000 0.285 83 I C 1.158 177.194 176.117 -0.135 0.000 1.174 83 I CA -0.668 60.603 61.300 -0.048 0.000 1.405 83 I CB 0.723 38.762 38.000 0.065 0.000 1.385 83 I HN -0.054 nan 8.210 nan 0.000 0.594 84 K N 3.381 123.699 120.400 -0.137 0.000 2.031 84 K HA 0.146 4.466 4.320 0.001 0.000 0.205 84 K C -1.681 174.876 176.600 -0.072 0.000 1.049 84 K CA 0.849 57.066 56.287 -0.117 0.000 0.939 84 K CB -1.791 30.645 32.500 -0.106 0.000 0.717 84 K HN 0.583 nan 8.250 nan 0.000 0.438 85 P HA -0.051 nan 4.420 nan 0.000 0.265 85 P C -0.868 176.416 177.300 -0.026 0.000 1.187 85 P CA 0.461 63.541 63.100 -0.032 0.000 0.766 85 P CB 0.413 32.099 31.700 -0.024 0.000 0.820 86 K N 1.506 121.896 120.400 -0.017 0.000 2.276 86 K HA 0.297 4.617 4.320 0.001 0.000 0.283 86 K C -0.588 176.018 176.600 0.009 0.000 1.044 86 K CA -0.588 55.694 56.287 -0.009 0.000 0.944 86 K CB 0.634 33.132 32.500 -0.002 0.000 1.012 86 K HN 0.168 nan 8.250 nan 0.000 0.472 87 V N 3.442 123.362 119.914 0.010 0.000 2.350 87 V HA 0.095 4.215 4.120 0.001 0.000 0.276 87 V C 0.059 176.186 176.094 0.056 0.000 1.028 87 V CA -0.634 61.685 62.300 0.031 0.000 0.860 87 V CB 0.914 32.752 31.823 0.024 0.000 0.990 87 V HN 0.876 nan 8.190 nan 0.000 0.453 88 S N 3.282 119.041 115.700 0.097 0.000 2.585 88 S HA 0.756 5.227 4.470 0.001 0.000 0.277 88 S C 0.014 174.728 174.600 0.190 0.000 1.241 88 S CA -0.572 57.723 58.200 0.159 0.000 1.041 88 S CB 1.640 64.996 63.200 0.261 0.000 0.987 88 S HN 0.866 nan 8.310 nan 0.000 0.512 89 T N -0.512 114.163 114.554 0.202 0.000 2.841 89 T HA 0.722 5.072 4.350 0.001 0.000 0.283 89 T C -0.794 174.069 174.700 0.272 0.000 1.000 89 T CA -0.735 61.489 62.100 0.208 0.000 0.977 89 T CB 0.553 69.494 68.868 0.122 0.000 0.979 89 T HN 0.452 nan 8.240 nan 0.000 0.446 90 I N 2.372 123.095 120.570 0.255 0.000 2.418 90 I HA 0.370 4.541 4.170 0.001 0.000 0.287 90 I C 0.086 176.248 176.117 0.075 0.000 1.008 90 I CA -0.677 60.715 61.300 0.153 0.000 1.104 90 I CB 1.591 39.554 38.000 -0.062 0.000 1.264 90 I HN 0.957 nan 8.210 nan 0.000 0.438 91 C N 8.131 127.470 119.300 0.064 0.000 2.349 91 C HA 0.595 5.055 4.460 0.001 0.000 0.348 91 C C 0.072 175.065 174.990 0.004 0.000 1.223 91 C CA -0.534 58.509 59.018 0.043 0.000 1.746 91 C CB -1.102 26.666 27.740 0.047 0.000 2.360 91 C HN 0.772 nan 8.230 nan 0.000 0.533 92 I N 7.846 128.412 120.570 -0.006 0.000 2.382 92 I HA 0.605 4.775 4.170 0.001 0.000 0.286 92 I C 0.802 176.924 176.117 0.009 0.000 1.002 92 I CA 1.267 62.551 61.300 -0.026 0.000 1.135 92 I CB 1.003 38.959 38.000 -0.073 0.000 1.288 92 I HN 1.025 nan 8.210 nan 0.000 0.448 93 G N 7.007 115.813 108.800 0.010 0.000 3.675 93 G HA2 -0.289 3.672 3.960 0.001 0.000 0.275 93 G HA3 -0.289 3.672 3.960 0.001 0.000 0.275 93 G C -0.374 174.545 174.900 0.032 0.000 1.648 93 G CA 0.432 45.545 45.100 0.022 0.000 1.093 93 G HN 0.747 nan 8.290 nan 0.000 0.617 94 M N 1.115 120.739 119.600 0.040 0.000 2.446 94 M HA 0.852 5.332 4.480 0.001 0.000 0.294 94 M C -0.750 175.576 176.300 0.043 0.000 1.158 94 M CA -0.038 55.292 55.300 0.050 0.000 0.899 94 M CB 2.163 34.801 32.600 0.063 0.000 1.687 94 M HN 2.010 nan 8.290 nan 0.000 0.455 95 A N 3.711 126.552 122.820 0.035 0.000 2.646 95 A HA 0.897 5.218 4.320 0.001 0.000 0.312 95 A C -0.939 176.636 177.584 -0.014 0.000 1.245 95 A CA -0.180 51.871 52.037 0.023 0.000 0.755 95 A CB -0.005 19.014 19.000 0.032 0.000 1.132 95 A HN 1.186 nan 8.150 nan 0.000 0.458 96 A N 1.302 124.100 122.820 -0.036 0.000 2.337 96 A HA 0.902 5.223 4.320 0.001 0.000 0.331 96 A C 0.870 178.365 177.584 -0.149 0.000 1.137 96 A CA 0.375 52.331 52.037 -0.135 0.000 0.807 96 A CB 0.838 19.753 19.000 -0.142 0.000 1.250 96 A HN 2.091 nan 8.150 nan 0.000 0.468 97 S N -0.722 114.795 115.700 -0.306 0.000 4.054 97 S HA -0.302 4.168 4.470 0.001 0.000 0.618 97 S C 1.468 176.064 174.600 -0.006 0.000 2.026 97 S CA 1.987 60.062 58.200 -0.209 0.000 4.205 97 S CB -1.145 62.008 63.200 -0.078 0.000 0.233 97 S HN 1.435 nan 8.310 nan 0.000 0.612 98 M N 2.063 121.684 119.600 0.035 0.000 2.358 98 M HA 0.085 4.566 4.480 0.001 0.000 0.264 98 M C 1.820 178.207 176.300 0.145 0.000 1.064 98 M CA 2.300 57.648 55.300 0.081 0.000 1.093 98 M CB -1.119 31.496 32.600 0.026 0.000 1.401 98 M HN 0.586 nan 8.290 nan 0.000 0.440 99 G N -1.196 107.653 108.800 0.082 0.000 2.403 99 G HA2 -0.058 3.903 3.960 0.001 0.000 0.216 99 G HA3 -0.058 3.903 3.960 0.001 0.000 0.216 99 G C 1.546 176.498 174.900 0.087 0.000 1.154 99 G CA 0.737 45.887 45.100 0.083 0.000 0.784 99 G HN 0.589 nan 8.290 nan 0.000 0.538 100 A N 0.421 123.278 122.820 0.063 0.000 1.898 100 A HA 0.095 4.415 4.320 0.001 0.000 0.216 100 A C 2.136 179.777 177.584 0.096 0.000 1.181 100 A CA 1.433 53.500 52.037 0.050 0.000 0.620 100 A CB -0.544 18.455 19.000 -0.003 0.000 0.819 100 A HN 0.370 nan 8.150 nan 0.000 0.442 101 F N 0.670 120.612 119.950 -0.013 0.000 2.126 101 F HA -0.159 4.368 4.527 0.001 0.000 0.299 101 F C 1.887 177.701 175.800 0.023 0.000 1.096 101 F CA 1.778 59.769 58.000 -0.015 0.000 1.255 101 F CB -0.229 38.744 39.000 -0.045 0.000 0.997 101 F HN 0.142 nan 8.300 nan 0.000 0.479 102 L N -0.583 120.737 121.223 0.161 0.000 2.093 102 L HA -0.190 4.150 4.340 0.001 0.000 0.208 102 L C 2.392 179.285 176.870 0.039 0.000 1.085 102 L CA 0.778 55.686 54.840 0.114 0.000 0.755 102 L CB -0.796 41.368 42.059 0.175 0.000 0.904 102 L HN 0.276 nan 8.230 nan 0.000 0.435 103 L N 0.477 121.724 121.223 0.039 0.000 2.017 103 L HA -0.162 4.179 4.340 0.001 0.000 0.208 103 L C 2.624 179.485 176.870 -0.016 0.000 1.073 103 L CA 2.099 56.958 54.840 0.031 0.000 0.745 103 L CB -0.723 41.358 42.059 0.038 0.000 0.894 103 L HN 0.140 nan 8.230 nan 0.000 0.432 104 A N -0.643 122.138 122.820 -0.064 0.000 2.019 104 A HA -0.036 4.285 4.320 0.001 0.000 0.219 104 A C 2.318 179.823 177.584 -0.131 0.000 1.164 104 A CA 1.463 53.438 52.037 -0.103 0.000 0.644 104 A CB -1.034 17.884 19.000 -0.136 0.000 0.805 104 A HN 0.587 nan 8.150 nan 0.000 0.449 105 A N -0.187 122.544 122.820 -0.148 0.000 2.167 105 A HA 0.405 4.726 4.320 0.001 0.000 0.214 105 A C 1.503 179.087 177.584 -0.000 0.000 1.151 105 A CA 0.706 52.718 52.037 -0.043 0.000 0.735 105 A CB -1.054 18.008 19.000 0.103 0.000 0.802 105 A HN 0.742 nan 8.150 nan 0.000 0.467 106 G N -0.131 108.665 108.800 -0.008 0.000 2.630 106 G HA2 0.294 4.254 3.960 0.001 0.000 0.236 106 G HA3 0.294 4.254 3.960 0.001 0.000 0.236 106 G C -0.027 174.861 174.900 -0.021 0.000 1.248 106 G CA -0.074 45.028 45.100 0.002 0.000 0.844 106 G HN 0.403 nan 8.290 nan 0.000 0.588 107 E N -0.051 120.141 120.200 -0.014 0.000 2.585 107 E HA 0.037 4.387 4.350 0.001 0.000 0.252 107 E C 0.614 177.186 176.600 -0.046 0.000 0.981 107 E CA -0.148 56.237 56.400 -0.025 0.000 0.943 107 E CB 0.455 30.150 29.700 -0.008 0.000 0.923 107 E HN 0.359 nan 8.360 nan 0.000 0.486 108 K N 3.895 124.267 120.400 -0.047 0.000 2.473 108 K HA 0.112 4.433 4.320 0.001 0.000 0.277 108 K C 0.940 177.499 176.600 -0.070 0.000 1.052 108 K CA 1.418 57.669 56.287 -0.059 0.000 1.114 108 K CB -0.302 32.171 32.500 -0.045 0.000 0.869 108 K HN 0.701 nan 8.250 nan 0.000 0.481 109 G N 4.061 112.798 108.800 -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 0.191 174.969 174.900 -0.203 0.000 0.996 109 G CA 0.323 45.353 45.100 -0.117 0.000 0.626 109 G HN 0.572 nan 8.290 nan 0.000 0.509 110 K N 0.589 120.859 120.400 -0.217 0.000 3.045 110 K HA 0.326 4.646 4.320 0.001 0.000 0.211 110 K C 0.187 176.527 176.600 -0.433 0.000 1.141 110 K CA -0.361 55.741 56.287 -0.308 0.000 1.036 110 K CB 0.653 33.165 32.500 0.021 0.000 0.851 110 K HN 0.224 nan 8.250 nan 0.000 0.462 111 R N 1.050 121.219 120.500 -0.553 0.000 2.288 111 R HA 0.316 4.656 4.340 0.001 0.000 0.326 111 R C -0.989 175.060 176.300 -0.418 0.000 0.959 111 R CA -0.555 55.358 56.100 -0.312 0.000 0.834 111 R CB 0.693 30.901 30.300 -0.152 0.000 1.157 111 R HN 0.047 nan 8.270 nan 0.000 0.470 112 Y N 0.662 120.974 120.300 0.020 0.000 2.631 112 Y HA 0.817 5.367 4.550 0.000 0.000 0.328 112 Y C 0.280 176.179 175.900 -0.002 0.000 1.118 112 Y CA -1.202 56.902 58.100 0.007 0.000 1.206 112 Y CB 1.718 40.178 38.460 -0.000 0.000 1.337 112 Y HN 0.551 nan 8.280 nan 0.000 0.515 113 A N 0.731 123.655 122.820 0.174 0.000 2.589 113 A HA 0.681 5.001 4.320 0.001 0.000 0.296 113 A C -1.683 175.935 177.584 0.056 0.000 1.062 113 A CA -0.797 51.289 52.037 0.082 0.000 0.686 113 A CB 0.944 19.979 19.000 0.058 0.000 1.282 113 A HN 0.698 nan 8.150 nan 0.000 0.404 114 L N 1.608 122.842 121.223 0.017 0.000 2.439 114 L HA 0.314 4.655 4.340 0.001 0.000 0.261 114 L C -1.402 175.475 176.870 0.011 0.000 1.153 114 L CA -1.918 52.923 54.840 0.001 0.000 0.808 114 L CB 0.897 42.942 42.059 -0.024 0.000 1.126 114 L HN 0.515 nan 8.230 nan 0.000 0.460 115 P HA -0.196 nan 4.420 nan 0.000 0.217 115 P C 0.181 177.487 177.300 0.010 0.000 1.158 115 P CA 1.658 64.765 63.100 0.010 0.000 0.887 115 P CB 0.090 31.793 31.700 0.005 0.000 0.792 116 N N -1.959 116.745 118.700 0.006 0.000 2.273 116 N HA 0.118 4.859 4.740 0.001 0.000 0.231 116 N C -0.289 175.228 175.510 0.011 0.000 1.134 116 N CA -0.057 52.997 53.050 0.007 0.000 0.856 116 N CB 0.028 38.515 38.487 0.001 0.000 1.068 116 N HN -0.007 nan 8.380 nan 0.000 0.510 117 S N 0.657 116.366 115.700 0.015 0.000 2.589 117 S HA 0.080 4.550 4.470 0.001 0.000 0.265 117 S C 0.218 174.838 174.600 0.033 0.000 1.342 117 S CA -0.117 58.096 58.200 0.022 0.000 1.005 117 S CB 1.043 64.257 63.200 0.023 0.000 0.909 117 S HN 0.293 nan 8.310 nan 0.000 0.555 118 E N 0.630 120.858 120.200 0.046 0.000 2.248 118 E HA 0.555 4.906 4.350 0.001 0.000 0.267 118 E C -1.862 174.779 176.600 0.067 0.000 0.877 118 E CA -0.592 55.852 56.400 0.072 0.000 0.759 118 E CB 1.303 31.063 29.700 0.099 0.000 1.182 118 E HN 0.324 nan 8.360 nan 0.000 0.418 119 V N 5.147 125.094 119.914 0.054 0.000 2.531 119 V HA 0.448 4.568 4.120 0.001 0.000 0.301 119 V C -0.382 175.677 176.094 -0.058 0.000 1.034 119 V CA -0.756 61.546 62.300 0.004 0.000 0.865 119 V CB 1.670 33.491 31.823 -0.002 0.000 0.995 119 V HN 0.731 nan 8.190 nan 0.000 0.424 120 M N 7.518 127.025 119.600 -0.155 0.000 2.259 120 M HA 0.650 5.131 4.480 0.001 0.000 0.304 120 M C -1.324 174.759 176.300 -0.362 0.000 1.019 120 M CA -0.569 54.501 55.300 -0.384 0.000 0.922 120 M CB 1.705 33.859 32.600 -0.744 0.000 1.600 120 M HN 0.773 nan 8.290 nan 0.000 0.433 121 I N 3.021 123.401 120.570 -0.316 0.000 2.530 121 I HA 0.746 4.916 4.170 0.001 0.000 0.297 121 I C -0.800 175.236 176.117 -0.135 0.000 1.011 121 I CA -0.481 60.703 61.300 -0.195 0.000 1.107 121 I CB 2.109 40.061 38.000 -0.081 0.000 1.285 121 I HN 0.920 nan 8.210 nan 0.000 0.436 122 H N 2.510 121.515 119.070 -0.108 0.000 2.883 122 H HA 0.426 4.982 4.556 0.000 0.000 0.277 122 H C -1.714 173.573 175.328 -0.068 0.000 1.451 122 H CA -1.268 54.720 56.048 -0.100 0.000 1.157 122 H CB 1.130 30.815 29.762 -0.128 0.000 1.851 122 H HN 0.764 nan 8.280 nan 0.000 0.566 123 Q N 0.294 120.065 119.800 -0.047 0.000 2.212 123 Q HA 0.513 4.853 4.340 0.001 0.000 0.238 123 Q C -2.714 173.126 176.000 -0.267 0.000 0.955 123 Q CA -1.978 53.756 55.803 -0.115 0.000 0.906 123 Q CB 1.060 29.740 28.738 -0.098 0.000 1.215 123 Q HN 0.308 nan 8.270 nan 0.000 0.478 124 P HA 0.021 nan 4.420 nan 0.000 0.268 124 P C -1.102 176.085 177.300 -0.187 0.000 1.208 124 P CA 0.201 63.204 63.100 -0.162 0.000 0.777 124 P CB 0.417 32.050 31.700 -0.113 0.000 0.875 125 L N 1.414 122.543 121.223 -0.156 0.000 2.346 125 L HA 0.853 5.193 4.340 0.001 0.000 0.274 125 L C 0.820 177.644 176.870 -0.077 0.000 1.007 125 L CA -0.174 54.590 54.840 -0.126 0.000 0.818 125 L CB 2.109 44.096 42.059 -0.120 0.000 1.284 125 L HN 0.554 nan 8.230 nan 0.000 0.424 126 G N 0.550 109.312 108.800 -0.062 0.000 2.650 126 G HA2 0.739 4.699 3.960 0.001 0.000 0.310 126 G HA3 0.739 4.699 3.960 0.001 0.000 0.310 126 G C -1.486 173.392 174.900 -0.035 0.000 1.270 126 G CA -0.085 44.988 45.100 -0.045 0.000 0.810 126 G HN 0.850 nan 8.290 nan 0.000 0.493 127 G N -1.824 106.959 108.800 -0.029 0.000 2.698 127 G HA2 0.841 4.801 3.960 0.001 0.000 0.293 127 G HA3 0.841 4.801 3.960 0.001 0.000 0.293 127 G C -1.353 173.535 174.900 -0.020 0.000 1.437 127 G CA 0.446 45.532 45.100 -0.023 0.000 0.852 127 G HN 1.844 nan 8.290 nan 0.000 0.499 128 A N 0.155 122.965 122.820 -0.018 0.000 2.459 128 A HA 0.848 5.168 4.320 0.001 0.000 0.296 128 A C -0.966 176.611 177.584 -0.013 0.000 1.039 128 A CA -0.514 51.514 52.037 -0.015 0.000 0.698 128 A CB 2.372 21.362 19.000 -0.016 0.000 1.261 128 A HN 0.803 nan 8.150 nan 0.000 0.405 129 Q N 0.581 120.375 119.800 -0.011 0.000 2.421 129 Q HA 0.719 5.060 4.340 0.001 0.000 0.280 129 Q C 0.188 176.183 176.000 -0.008 0.000 1.085 129 Q CA 0.822 56.620 55.803 -0.009 0.000 0.807 129 Q CB 2.146 30.879 28.738 -0.008 0.000 1.405 129 Q HN 2.561 nan 8.270 nan 0.000 0.419 130 G N 1.441 110.236 108.800 -0.007 0.000 2.418 130 G HA2 -0.170 3.791 3.960 0.001 0.000 0.206 130 G HA3 -0.170 3.791 3.960 0.001 0.000 0.206 130 G C -1.099 173.797 174.900 -0.006 0.000 1.202 130 G CA -0.532 44.564 45.100 -0.007 0.000 1.061 130 G HN 0.642 nan 8.290 nan 0.000 0.563 131 Q N 0.290 120.087 119.800 -0.006 0.000 2.421 131 Q HA 0.462 4.803 4.340 0.001 0.000 0.255 131 Q C 1.827 177.824 176.000 -0.006 0.000 1.013 131 Q CA 0.208 56.008 55.803 -0.006 0.000 0.895 131 Q CB 1.092 29.827 28.738 -0.005 0.000 1.271 131 Q HN 1.273 nan 8.270 nan 0.000 0.460 132 A N 2.326 125.142 122.820 -0.006 0.000 1.927 132 A HA -0.238 4.082 4.320 0.001 0.000 0.220 132 A C 2.068 179.648 177.584 -0.007 0.000 1.185 132 A CA 2.426 54.459 52.037 -0.007 0.000 0.639 132 A CB -0.828 18.168 19.000 -0.006 0.000 0.820 132 A HN 0.843 nan 8.150 nan 0.000 0.451 133 T N -0.145 114.405 114.554 -0.006 0.000 2.746 133 T HA -0.144 4.206 4.350 0.001 0.000 0.267 133 T C 1.745 176.440 174.700 -0.007 0.000 1.039 133 T CA 1.768 63.864 62.100 -0.006 0.000 1.142 133 T CB -0.272 68.593 68.868 -0.006 0.000 0.866 133 T HN 0.721 nan 8.240 nan 0.000 0.444 134 E N 0.427 120.623 120.200 -0.007 0.000 2.107 134 E HA 0.013 4.363 4.350 0.001 0.000 0.191 134 E C 2.166 178.760 176.600 -0.010 0.000 0.982 134 E CA 0.735 57.130 56.400 -0.008 0.000 0.809 134 E CB -0.203 29.492 29.700 -0.008 0.000 0.756 134 E HN 0.463 nan 8.360 nan 0.000 0.459 135 I N 1.423 121.987 120.570 -0.010 0.000 2.286 135 I HA -0.257 3.913 4.170 0.001 0.000 0.248 135 I C 2.644 178.753 176.117 -0.012 0.000 1.115 135 I CA 1.140 62.434 61.300 -0.011 0.000 1.392 135 I CB -0.148 37.846 38.000 -0.011 0.000 1.065 135 I HN 0.140 nan 8.210 nan 0.000 0.418 136 E N 1.334 121.528 120.200 -0.011 0.000 2.106 136 E HA -0.215 4.136 4.350 0.001 0.000 0.192 136 E C 2.317 178.910 176.600 -0.012 0.000 0.984 136 E CA 1.101 57.495 56.400 -0.011 0.000 0.806 136 E CB 0.197 29.892 29.700 -0.009 0.000 0.750 136 E HN 0.300 nan 8.360 nan 0.000 0.458 137 I N 1.511 122.074 120.570 -0.011 0.000 2.127 137 I HA -0.260 3.911 4.170 0.001 0.000 0.241 137 I C 2.619 178.728 176.117 -0.014 0.000 1.075 137 I CA 1.492 62.785 61.300 -0.011 0.000 1.334 137 I CB -1.640 36.354 38.000 -0.010 0.000 1.040 137 I HN 0.189 nan 8.210 nan 0.000 0.405 138 A N 0.852 123.663 122.820 -0.015 0.000 1.902 138 A HA -0.136 4.184 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 2.169 54.195 52.037 -0.019 0.000 0.623 138 A CB -0.869 18.120 19.000 -0.019 0.000 0.818 138 A HN 0.436 nan 8.150 nan 0.000 0.443 139 A N -0.061 122.747 122.820 -0.020 0.000 1.865 139 A HA -0.225 4.095 4.320 0.001 0.000 0.217 139 A C 2.125 179.696 177.584 -0.022 0.000 1.191 139 A CA 2.000 54.024 52.037 -0.021 0.000 0.623 139 A CB -0.538 18.451 19.000 -0.018 0.000 0.826 139 A HN 0.552 nan 8.150 nan 0.000 0.444 140 K N -0.966 119.423 120.400 -0.018 0.000 2.103 140 K HA -0.178 4.142 4.320 0.001 0.000 0.207 140 K C 2.400 178.988 176.600 -0.020 0.000 1.048 140 K CA 1.529 57.806 56.287 -0.017 0.000 0.930 140 K CB -0.191 32.301 32.500 -0.013 0.000 0.716 140 K HN 0.521 nan 8.250 nan 0.000 0.444 141 R N 1.307 121.794 120.500 -0.022 0.000 2.070 141 R HA -0.100 4.241 4.340 0.001 0.000 0.232 141 R C 2.296 178.576 176.300 -0.033 0.000 1.138 141 R CA 1.454 57.539 56.100 -0.025 0.000 0.936 141 R CB -0.351 29.934 30.300 -0.024 0.000 0.839 141 R HN 0.176 nan 8.270 nan 0.000 0.429 142 I N 0.777 121.325 120.570 -0.036 0.000 2.361 142 I HA -0.257 3.914 4.170 0.001 0.000 0.251 142 I C 1.886 177.975 176.117 -0.046 0.000 1.133 142 I CA 1.116 62.388 61.300 -0.046 0.000 1.413 142 I CB 0.087 38.058 38.000 -0.048 0.000 1.073 142 I HN 0.333 nan 8.210 nan 0.000 0.424 143 L N -0.063 121.138 121.223 -0.037 0.000 2.093 143 L HA -0.215 4.125 4.340 0.001 0.000 0.208 143 L C 2.433 179.284 176.870 -0.031 0.000 1.085 143 L CA 1.075 55.895 54.840 -0.033 0.000 0.755 143 L CB -0.417 41.627 42.059 -0.025 0.000 0.904 143 L HN 0.295 nan 8.230 nan 0.000 0.435 144 L N -0.548 120.657 121.223 -0.029 0.000 2.093 144 L HA -0.224 4.116 4.340 0.001 0.000 0.208 144 L C 2.466 179.314 176.870 -0.037 0.000 1.085 144 L CA 1.137 55.961 54.840 -0.027 0.000 0.755 144 L CB -0.241 41.805 42.059 -0.022 0.000 0.904 144 L HN 0.295 nan 8.230 nan 0.000 0.435 145 L N -0.929 120.264 121.223 -0.050 0.000 2.093 145 L HA -0.204 4.136 4.340 0.001 0.000 0.208 145 L C 2.797 179.615 176.870 -0.087 0.000 1.085 145 L CA 0.917 55.712 54.840 -0.074 0.000 0.755 145 L CB -0.575 41.434 42.059 -0.083 0.000 0.904 145 L HN 0.274 nan 8.230 nan 0.000 0.435 146 R N 0.541 120.999 120.500 -0.070 0.000 2.081 146 R HA -0.190 4.150 4.340 0.001 0.000 0.235 146 R C 1.677 177.950 176.300 -0.045 0.000 1.131 146 R CA 2.112 58.173 56.100 -0.064 0.000 0.960 146 R CB -0.172 30.098 30.300 -0.050 0.000 0.856 146 R HN 0.347 nan 8.270 nan 0.000 0.436 147 D N -0.091 120.289 120.400 -0.033 0.000 2.097 147 D HA -0.136 4.504 4.640 0.001 0.000 0.197 147 D C 1.814 178.106 176.300 -0.013 0.000 0.984 147 D CA 1.235 55.225 54.000 -0.016 0.000 0.826 147 D CB -0.032 40.761 40.800 -0.011 0.000 0.973 147 D HN 0.155 nan 8.370 nan 0.000 0.460 148 K N 0.220 120.603 120.400 -0.028 0.000 2.063 148 K HA -0.107 4.213 4.320 0.001 0.000 0.208 148 K C 2.004 178.587 176.600 -0.029 0.000 1.048 148 K CA 0.857 57.130 56.287 -0.023 0.000 0.928 148 K CB -0.092 32.385 32.500 -0.037 0.000 0.713 148 K HN 0.116 nan 8.250 nan 0.000 0.442 149 L N 0.795 121.962 121.223 -0.094 0.000 2.027 149 L HA -0.192 4.148 4.340 0.001 0.000 0.206 149 L C 2.141 179.055 176.870 0.073 0.000 1.074 149 L CA 1.024 55.785 54.840 -0.132 0.000 0.745 149 L CB -0.629 41.239 42.059 -0.318 0.000 0.898 149 L HN 0.231 nan 8.230 nan 0.000 0.433 150 N N 0.457 119.178 118.700 0.035 0.000 2.149 150 N HA -0.187 4.553 4.740 0.001 0.000 0.188 150 N C 1.754 177.306 175.510 0.070 0.000 1.019 150 N CA 1.280 54.369 53.050 0.064 0.000 0.857 150 N CB -0.167 38.341 38.487 0.035 0.000 0.997 150 N HN 0.324 nan 8.380 nan 0.000 0.426 151 K N 0.282 120.714 120.400 0.053 0.000 2.057 151 K HA -0.028 4.293 4.320 0.001 0.000 0.207 151 K C 1.977 178.614 176.600 0.062 0.000 1.049 151 K CA 0.817 57.132 56.287 0.047 0.000 0.931 151 K CB -0.107 32.416 32.500 0.038 0.000 0.714 151 K HN -0.027 nan 8.250 nan 0.000 0.440 152 V N 1.927 121.899 119.914 0.098 0.000 2.358 152 V HA -0.230 3.891 4.120 0.001 0.000 0.246 152 V C 2.263 178.382 176.094 0.040 0.000 1.047 152 V CA 1.453 63.805 62.300 0.086 0.000 1.035 152 V CB -0.383 31.514 31.823 0.123 0.000 0.658 152 V HN 0.313 nan 8.190 nan 0.000 0.452 153 L N -0.039 121.251 121.223 0.111 0.000 2.043 153 L HA -0.248 4.093 4.340 0.001 0.000 0.212 153 L C 2.736 179.617 176.870 0.019 0.000 1.075 153 L CA 1.849 56.726 54.840 0.061 0.000 0.752 153 L CB -0.743 41.407 42.059 0.151 0.000 0.891 153 L HN 0.414 nan 8.230 nan 0.000 0.432 154 A N -0.017 122.818 122.820 0.026 0.000 1.883 154 A HA -0.249 4.071 4.320 0.001 0.000 0.217 154 A C 2.063 179.633 177.584 -0.024 0.000 1.186 154 A CA 1.903 53.935 52.037 -0.007 0.000 0.624 154 A CB -0.493 18.509 19.000 0.004 0.000 0.822 154 A HN 0.523 nan 8.150 nan 0.000 0.444 155 E N -0.650 119.546 120.200 -0.006 0.000 2.051 155 E HA -0.181 4.169 4.350 0.001 0.000 0.192 155 E C 2.218 178.802 176.600 -0.025 0.000 0.991 155 E CA 1.012 57.407 56.400 -0.009 0.000 0.799 155 E CB -0.212 29.496 29.700 0.014 0.000 0.748 155 E HN 0.349 nan 8.360 nan 0.000 0.449 156 R N 0.357 120.836 120.500 -0.035 0.000 2.148 156 R HA -0.057 4.283 4.340 0.001 0.000 0.227 156 R C 2.454 178.718 176.300 -0.060 0.000 1.103 156 R CA 1.719 57.787 56.100 -0.052 0.000 0.983 156 R CB -0.753 29.493 30.300 -0.090 0.000 0.874 156 R HN 0.398 nan 8.270 nan 0.000 0.451 157 T N -4.428 110.084 114.554 -0.069 0.000 3.033 157 T HA 0.227 4.577 4.350 0.001 0.000 0.248 157 T C 1.523 176.149 174.700 -0.125 0.000 1.040 157 T CA 0.952 62.990 62.100 -0.102 0.000 1.133 157 T CB 0.496 69.271 68.868 -0.154 0.000 0.895 157 T HN 0.324 nan 8.240 nan 0.000 0.465 158 G N 0.843 109.578 108.800 -0.108 0.000 2.218 158 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 158 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 158 G C 0.012 174.838 174.900 -0.123 0.000 0.994 158 G CA -0.217 44.824 45.100 -0.099 0.000 0.637 158 G HN 0.621 nan 8.290 nan 0.000 0.505 159 Q N 1.696 121.387 119.800 -0.181 0.000 2.352 159 Q HA 0.348 4.688 4.340 0.001 0.000 0.260 159 Q C -2.071 173.870 176.000 -0.099 0.000 0.976 159 Q CA -1.159 54.527 55.803 -0.196 0.000 0.881 159 Q CB 1.207 29.744 28.738 -0.335 0.000 1.235 159 Q HN 0.403 nan 8.270 nan 0.000 0.419 160 P HA -0.025 nan 4.420 nan 0.000 0.272 160 P C 0.736 178.027 177.300 -0.015 0.000 1.230 160 P CA -0.359 62.722 63.100 -0.033 0.000 0.788 160 P CB 0.843 32.529 31.700 -0.023 0.000 0.949 161 L N 2.255 123.476 121.223 -0.003 0.000 2.013 161 L HA -0.222 4.119 4.340 0.001 0.000 0.212 161 L C 2.396 179.277 176.870 0.018 0.000 1.073 161 L CA 2.142 56.989 54.840 0.011 0.000 0.753 161 L CB -1.466 40.600 42.059 0.011 0.000 0.890 161 L HN 0.363 nan 8.230 nan 0.000 0.432 162 E N -1.089 119.119 120.200 0.014 0.000 2.130 162 E HA -0.207 4.144 4.350 0.001 0.000 0.196 162 E C 2.132 178.750 176.600 0.030 0.000 0.998 162 E CA 1.670 58.081 56.400 0.018 0.000 0.806 162 E CB -0.241 29.466 29.700 0.013 0.000 0.738 162 E HN 0.411 nan 8.360 nan 0.000 0.459 163 V N 0.570 120.503 119.914 0.031 0.000 2.358 163 V HA -0.236 3.884 4.120 0.001 0.000 0.246 163 V C 2.140 178.295 176.094 0.102 0.000 1.047 163 V CA 1.259 63.594 62.300 0.058 0.000 1.035 163 V CB -0.371 31.472 31.823 0.032 0.000 0.658 163 V HN 0.325 nan 8.190 nan 0.000 0.452 164 I N 0.292 120.915 120.570 0.088 0.000 2.226 164 I HA -0.206 3.964 4.170 0.001 0.000 0.245 164 I C 2.537 178.707 176.117 0.089 0.000 1.100 164 I CA 1.613 62.987 61.300 0.124 0.000 1.374 164 I CB -1.290 36.767 38.000 0.093 0.000 1.057 164 I HN 0.487 nan 8.210 nan 0.000 0.413 165 E N 0.312 120.546 120.200 0.057 0.000 2.058 165 E HA -0.257 4.094 4.350 0.001 0.000 0.194 165 E C 2.349 178.970 176.600 0.036 0.000 0.997 165 E CA 1.140 57.562 56.400 0.037 0.000 0.801 165 E CB -0.241 29.473 29.700 0.024 0.000 0.746 165 E HN 0.401 nan 8.360 nan 0.000 0.450 166 R N 0.900 121.426 120.500 0.043 0.000 2.062 166 R HA -0.150 4.190 4.340 0.001 0.000 0.231 166 R C 1.475 177.799 176.300 0.040 0.000 1.136 166 R CA 1.819 57.942 56.100 0.038 0.000 0.948 166 R CB -0.018 30.307 30.300 0.042 0.000 0.845 166 R HN 0.058 nan 8.270 nan 0.000 0.430 167 D N -0.659 119.778 120.400 0.062 0.000 2.310 167 D HA -0.091 4.549 4.640 0.001 0.000 0.212 167 D C 1.319 177.621 176.300 0.004 0.000 0.965 167 D CA 1.502 55.525 54.000 0.037 0.000 0.879 167 D CB 0.106 40.954 40.800 0.080 0.000 0.921 167 D HN 0.442 nan 8.370 nan 0.000 0.510 168 T N -3.235 111.335 114.554 0.027 0.000 3.092 168 T HA 0.057 4.407 4.350 0.001 0.000 0.258 168 T C 1.274 175.983 174.700 0.016 0.000 1.031 168 T CA -0.189 61.925 62.100 0.023 0.000 0.925 168 T CB 0.384 69.279 68.868 0.046 0.000 1.036 168 T HN -0.167 nan 8.240 nan 0.000 0.544 169 D N 1.958 122.364 120.400 0.009 0.000 2.149 169 D HA -0.085 4.556 4.640 0.001 0.000 0.198 169 D C 0.905 177.202 176.300 -0.006 0.000 0.990 169 D CA 1.046 55.046 54.000 -0.001 0.000 0.839 169 D CB 0.296 41.098 40.800 0.003 0.000 0.948 169 D HN 0.477 nan 8.370 nan 0.000 0.460 170 R N -0.260 120.243 120.500 0.004 0.000 2.836 170 R HA 0.296 4.636 4.340 0.001 0.000 0.269 170 R C -1.145 175.163 176.300 0.013 0.000 1.010 170 R CA -0.938 55.169 56.100 0.011 0.000 0.930 170 R CB 0.671 30.982 30.300 0.019 0.000 1.218 170 R HN -0.092 nan 8.270 nan 0.000 0.473 171 D N 1.761 122.177 120.400 0.026 0.000 2.570 171 D HA -0.068 4.573 4.640 0.001 0.000 0.243 171 D C -0.284 175.930 176.300 -0.143 0.000 1.171 171 D CA 0.993 54.947 54.000 -0.078 0.000 0.879 171 D CB 0.116 40.895 40.800 -0.034 0.000 1.143 171 D HN 0.367 nan 8.370 nan 0.000 0.511 172 N N 3.108 121.646 118.700 -0.269 0.000 2.626 172 N HA 0.172 4.912 4.740 0.001 0.000 0.242 172 N C -0.990 174.348 175.510 -0.286 0.000 1.005 172 N CA -0.597 52.337 53.050 -0.194 0.000 0.905 172 N CB 0.311 38.697 38.487 -0.168 0.000 1.128 172 N HN 0.070 nan 8.380 nan 0.000 0.512 173 F N 2.321 122.232 119.950 -0.066 0.000 2.427 173 F HA 0.348 4.875 4.527 -0.000 0.000 0.352 173 F C 0.631 176.387 175.800 -0.074 0.000 1.100 173 F CA -0.130 57.831 58.000 -0.065 0.000 1.191 173 F CB 1.039 40.014 39.000 -0.043 0.000 1.128 173 F HN 0.136 nan 8.300 nan 0.000 0.533 174 K N 1.699 122.152 120.400 0.088 0.000 2.371 174 K HA 0.460 4.781 4.320 0.001 0.000 0.251 174 K C -0.501 176.126 176.600 0.045 0.000 0.934 174 K CA -0.924 55.377 56.287 0.024 0.000 0.798 174 K CB 2.123 34.587 32.500 -0.060 0.000 1.204 174 K HN 0.675 nan 8.250 nan 0.000 0.427 175 S N 0.604 116.324 115.700 0.034 0.000 2.634 175 S HA 0.262 4.732 4.470 0.001 0.000 0.261 175 S C 1.259 175.876 174.600 0.029 0.000 1.271 175 S CA -0.120 58.099 58.200 0.031 0.000 0.985 175 S CB 1.323 64.537 63.200 0.023 0.000 0.968 175 S HN 0.697 nan 8.310 nan 0.000 0.568 176 A N 0.620 123.457 122.820 0.028 0.000 1.933 176 A HA -0.046 4.274 4.320 0.001 0.000 0.218 176 A C 1.978 179.582 177.584 0.032 0.000 1.175 176 A CA 1.720 53.776 52.037 0.031 0.000 0.628 176 A CB -1.203 17.815 19.000 0.030 0.000 0.814 176 A HN 0.876 nan 8.150 nan 0.000 0.444 177 E N 0.441 120.658 120.200 0.029 0.000 2.077 177 E HA -0.165 4.185 4.350 0.001 0.000 0.193 177 E C 1.877 178.499 176.600 0.037 0.000 0.989 177 E CA 1.630 58.048 56.400 0.030 0.000 0.800 177 E CB -0.319 29.395 29.700 0.024 0.000 0.746 177 E HN 0.777 nan 8.360 nan 0.000 0.452 178 E N 0.277 120.498 120.200 0.035 0.000 2.152 178 E HA -0.076 4.275 4.350 0.001 0.000 0.192 178 E C 2.018 178.655 176.600 0.062 0.000 0.983 178 E CA 0.811 57.236 56.400 0.041 0.000 0.818 178 E CB -0.125 29.584 29.700 0.015 0.000 0.758 178 E HN 0.273 nan 8.360 nan 0.000 0.467 179 A N 1.279 124.128 122.820 0.048 0.000 1.930 179 A HA -0.149 4.172 4.320 0.001 0.000 0.217 179 A C 2.152 179.790 177.584 0.091 0.000 1.175 179 A CA 0.870 52.948 52.037 0.068 0.000 0.627 179 A CB -0.430 18.594 19.000 0.041 0.000 0.815 179 A HN 0.210 nan 8.150 nan 0.000 0.443 180 L N 0.337 121.596 121.223 0.061 0.000 2.017 180 L HA -0.146 4.194 4.340 0.001 0.000 0.208 180 L C 2.242 179.145 176.870 0.055 0.000 1.073 180 L CA 2.399 57.265 54.840 0.043 0.000 0.745 180 L CB -0.659 41.417 42.059 0.030 0.000 0.894 180 L HN 0.445 nan 8.230 nan 0.000 0.432 181 E N -1.278 118.965 120.200 0.072 0.000 2.153 181 E HA -0.280 4.070 4.350 0.001 0.000 0.194 181 E C 2.089 178.754 176.600 0.108 0.000 0.988 181 E CA 1.382 57.827 56.400 0.075 0.000 0.811 181 E CB -0.580 29.169 29.700 0.081 0.000 0.746 181 E HN 0.606 nan 8.360 nan 0.000 0.466 182 Y N 0.692 120.989 120.300 -0.005 0.000 2.457 182 Y HA 0.092 4.643 4.550 0.001 0.000 0.292 182 Y C 1.566 177.458 175.900 -0.013 0.000 1.125 182 Y CA 1.262 59.358 58.100 -0.006 0.000 1.254 182 Y CB 0.359 38.816 38.460 -0.004 0.000 1.012 182 Y HN 0.190 nan 8.280 nan 0.000 0.555 183 G N -0.590 108.236 108.800 0.043 0.000 2.144 183 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 183 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 183 G C 0.873 175.777 174.900 0.007 0.000 0.988 183 G CA 0.360 45.445 45.100 -0.026 0.000 0.659 183 G HN 0.393 nan 8.290 nan 0.000 0.522 184 L N 0.016 121.286 121.223 0.078 0.000 2.131 184 L HA 0.373 4.713 4.340 0.001 0.000 0.206 184 L C 1.777 178.651 176.870 0.006 0.000 1.087 184 L CA 1.452 56.328 54.840 0.060 0.000 0.767 184 L CB -0.167 41.952 42.059 0.101 0.000 0.917 184 L HN 0.629 nan 8.230 nan 0.000 0.441 185 I N -5.666 114.904 120.570 0.001 0.000 3.108 185 I HA 0.367 4.537 4.170 0.001 0.000 0.312 185 I C -0.314 175.763 176.117 -0.067 0.000 1.095 185 I CA -0.779 60.496 61.300 -0.041 0.000 1.000 185 I CB 1.874 39.863 38.000 -0.017 0.000 1.229 185 I HN -0.202 nan 8.210 nan 0.000 0.454 186 D N 0.597 120.916 120.400 -0.135 0.000 2.455 186 D HA 0.163 4.803 4.640 0.001 0.000 0.228 186 D C 0.008 176.245 176.300 -0.105 0.000 1.070 186 D CA 0.685 54.605 54.000 -0.133 0.000 0.881 186 D CB 1.145 41.827 40.800 -0.196 0.000 1.087 186 D HN 0.479 nan 8.370 nan 0.000 0.498 187 K N 0.614 120.946 120.400 -0.113 0.000 2.546 187 K HA 0.425 4.745 4.320 0.001 0.000 0.264 187 K C -1.753 174.911 176.600 0.106 0.000 0.937 187 K CA -0.544 55.750 56.287 0.012 0.000 0.833 187 K CB 2.267 34.806 32.500 0.065 0.000 1.378 187 K HN -0.215 nan 8.250 nan 0.000 0.432 188 I N 5.031 125.661 120.570 0.101 0.000 2.339 188 I HA 0.244 4.414 4.170 0.001 0.000 0.290 188 I C -0.126 176.050 176.117 0.097 0.000 0.994 188 I CA -0.909 60.448 61.300 0.095 0.000 1.191 188 I CB 1.173 39.205 38.000 0.054 0.000 1.343 188 I HN 0.424 nan 8.210 nan 0.000 0.458 189 L N 6.544 127.821 121.223 0.089 0.000 2.410 189 L HA 0.187 4.527 4.340 0.001 0.000 0.273 189 L C 1.186 178.061 176.870 0.008 0.000 1.152 189 L CA 0.162 55.018 54.840 0.027 0.000 0.855 189 L CB 0.751 42.784 42.059 -0.043 0.000 1.129 189 L HN 0.779 nan 8.230 nan 0.000 0.463 190 T N -1.524 113.032 114.554 0.003 0.000 3.447 190 T HA 0.452 4.802 4.350 0.001 0.000 0.218 190 T C 0.446 175.141 174.700 -0.010 0.000 0.972 190 T CA 0.460 62.560 62.100 -0.001 0.000 1.264 190 T CB 0.233 69.106 68.868 0.008 0.000 1.284 190 T HN 0.742 nan 8.240 nan 0.000 0.361 191 H N 0.000 119.066 119.070 -0.007 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 191 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496