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_L 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 -0.028 0.000 2.045 18 D CA 0.000 54.005 54.000 0.009 0.000 0.868 18 D CB 0.000 40.832 40.800 0.053 0.000 0.688 19 I N 3.481 123.983 120.570 -0.113 0.000 2.286 19 I HA -0.134 4.036 4.170 0.000 0.000 0.248 19 I C 1.087 177.067 176.117 -0.228 0.000 1.115 19 I CA 1.696 62.864 61.300 -0.220 0.000 1.392 19 I CB -0.292 37.482 38.000 -0.376 0.000 1.065 19 I HN 0.579 nan 8.210 nan 0.000 0.418 20 Y N -0.562 119.744 120.300 0.010 0.000 2.263 20 Y HA -0.124 4.426 4.550 0.001 0.000 0.292 20 Y C 2.964 178.863 175.900 -0.002 0.000 1.130 20 Y CA 1.518 59.621 58.100 0.006 0.000 1.179 20 Y CB -1.258 37.206 38.460 0.006 0.000 0.998 20 Y HN 0.174 nan 8.280 nan 0.000 0.532 21 S N -0.052 115.730 115.700 0.136 0.000 2.419 21 S HA -0.227 4.243 4.470 0.000 0.000 0.233 21 S C 2.252 176.882 174.600 0.050 0.000 1.016 21 S CA 1.373 59.618 58.200 0.075 0.000 0.974 21 S CB -0.178 63.050 63.200 0.048 0.000 0.786 21 S HN 0.340 nan 8.310 nan 0.000 0.492 22 R N 1.097 121.614 120.500 0.028 0.000 2.090 22 R HA 0.181 4.522 4.340 0.000 0.000 0.228 22 R C 2.103 178.412 176.300 0.015 0.000 1.110 22 R CA 1.433 57.540 56.100 0.012 0.000 0.973 22 R CB -0.852 29.439 30.300 -0.013 0.000 0.869 22 R HN 0.485 nan 8.270 nan 0.000 0.440 23 L N 0.036 121.270 121.223 0.019 0.000 2.141 23 L HA -0.101 4.239 4.340 0.000 0.000 0.209 23 L C 2.117 178.990 176.870 0.005 0.000 1.094 23 L CA 0.616 55.460 54.840 0.006 0.000 0.763 23 L CB -0.508 41.563 42.059 0.021 0.000 0.908 23 L HN 0.220 nan 8.230 nan 0.000 0.437 24 L N 0.147 121.395 121.223 0.041 0.000 2.141 24 L HA -0.162 4.178 4.340 0.000 0.000 0.209 24 L C 2.332 179.245 176.870 0.073 0.000 1.094 24 L CA 1.689 56.564 54.840 0.059 0.000 0.763 24 L CB -0.415 41.692 42.059 0.080 0.000 0.908 24 L HN -0.015 nan 8.230 nan 0.000 0.437 25 K N -0.147 120.290 120.400 0.062 0.000 2.280 25 K HA -0.078 4.242 4.320 0.000 0.000 0.202 25 K C 1.026 177.644 176.600 0.031 0.000 1.047 25 K CA 1.121 57.444 56.287 0.059 0.000 0.942 25 K CB -0.208 32.318 32.500 0.044 0.000 0.739 25 K HN 0.387 nan 8.250 nan 0.000 0.457 26 D N 0.105 120.513 120.400 0.013 0.000 2.525 26 D HA 0.122 4.762 4.640 0.000 0.000 0.229 26 D C -0.703 175.585 176.300 -0.020 0.000 1.202 26 D CA -0.013 53.985 54.000 -0.004 0.000 0.828 26 D CB 0.340 41.136 40.800 -0.007 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 -0.158 4.183 4.340 0.000 0.000 0.267 27 R C -0.348 175.910 176.300 -0.069 0.000 1.074 27 R CA 0.571 56.658 56.100 -0.021 0.000 0.718 27 R CB -2.043 28.243 30.300 -0.022 0.000 1.157 27 R HN 0.312 nan 8.270 nan 0.000 0.440 28 I N 1.333 121.840 120.570 -0.104 0.000 2.418 28 I HA 0.395 4.566 4.170 0.000 0.000 0.287 28 I C 0.381 176.396 176.117 -0.170 0.000 1.008 28 I CA -0.809 60.341 61.300 -0.250 0.000 1.104 28 I CB 1.627 39.378 38.000 -0.414 0.000 1.264 28 I HN 0.036 nan 8.210 nan 0.000 0.438 29 I N 6.262 126.740 120.570 -0.153 0.000 2.377 29 I HA 0.366 4.536 4.170 0.000 0.000 0.293 29 I C -0.168 175.923 176.117 -0.043 0.000 0.987 29 I CA -0.566 60.700 61.300 -0.057 0.000 1.185 29 I CB 1.644 39.638 38.000 -0.009 0.000 1.341 29 I HN 0.407 nan 8.210 nan 0.000 0.455 30 M N 7.029 126.628 119.600 -0.001 0.000 2.061 30 M HA 0.272 4.753 4.480 0.000 0.000 0.346 30 M C -0.968 175.332 176.300 0.001 0.000 1.112 30 M CA -0.850 54.478 55.300 0.047 0.000 1.021 30 M CB 1.188 33.834 32.600 0.076 0.000 1.530 30 M HN 0.325 nan 8.290 nan 0.000 0.437 31 L N 5.085 126.339 121.223 0.052 0.000 2.407 31 L HA 0.542 4.882 4.340 0.000 0.000 0.261 31 L C 0.422 177.315 176.870 0.039 0.000 1.108 31 L CA 0.297 55.157 54.840 0.033 0.000 0.995 31 L CB 0.402 42.496 42.059 0.059 0.000 1.349 31 L HN 0.754 nan 8.230 nan 0.000 0.423 32 G N 1.980 110.781 108.800 0.002 0.000 4.433 32 G HA2 0.464 4.425 3.960 0.000 0.000 0.304 32 G HA3 0.464 4.425 3.960 0.000 0.000 0.304 32 G C -0.300 174.601 174.900 0.002 0.000 1.254 32 G CA 0.459 45.571 45.100 0.018 0.000 0.999 32 G HN 0.703 nan 8.290 nan 0.000 0.576 33 S N -1.342 114.359 115.700 0.001 0.000 2.615 33 S HA 0.781 5.252 4.470 0.000 0.000 0.269 33 S C -0.102 174.505 174.600 0.011 0.000 1.161 33 S CA -0.229 57.971 58.200 0.001 0.000 0.817 33 S CB 1.265 64.454 63.200 -0.018 0.000 1.131 33 S HN 1.087 nan 8.310 nan 0.000 0.467 34 A N 0.869 123.697 122.820 0.013 0.000 2.507 34 A HA 0.527 4.847 4.320 0.000 0.000 0.235 34 A C 0.184 177.777 177.584 0.015 0.000 1.070 34 A CA -0.365 51.683 52.037 0.018 0.000 0.768 34 A CB -0.600 18.410 19.000 0.017 0.000 1.011 34 A HN 0.783 nan 8.150 nan 0.000 0.502 35 I N 2.612 123.194 120.570 0.020 0.000 2.301 35 I HA 0.250 4.421 4.170 0.000 0.000 0.292 35 I C -0.373 175.752 176.117 0.013 0.000 1.046 35 I CA -0.335 60.977 61.300 0.020 0.000 1.282 35 I CB 0.522 38.541 38.000 0.031 0.000 1.409 35 I HN 0.807 nan 8.210 nan 0.000 0.484 36 D N 3.616 124.021 120.400 0.008 0.000 2.533 36 D HA 0.201 4.841 4.640 0.000 0.000 0.247 36 D C 0.290 176.592 176.300 0.003 0.000 1.056 36 D CA -0.667 53.335 54.000 0.004 0.000 1.054 36 D CB 0.885 41.686 40.800 0.001 0.000 1.400 36 D HN 0.196 nan 8.370 nan 0.000 0.533 37 D N -0.413 119.987 120.400 0.001 0.000 2.158 37 D HA -0.164 4.477 4.640 0.000 0.000 0.197 37 D C 1.342 177.641 176.300 -0.002 0.000 0.995 37 D CA 1.075 55.076 54.000 0.000 0.000 0.846 37 D CB -0.040 40.759 40.800 -0.002 0.000 0.941 37 D HN 0.325 nan 8.370 nan 0.000 0.456 38 N N 0.105 118.802 118.700 -0.005 0.000 2.039 38 N HA -0.107 4.633 4.740 0.000 0.000 0.193 38 N C 2.097 177.600 175.510 -0.010 0.000 1.044 38 N CA 0.660 53.704 53.050 -0.009 0.000 0.847 38 N CB -0.549 37.931 38.487 -0.012 0.000 1.030 38 N HN 0.068 nan 8.380 nan 0.000 0.422 39 V N 1.994 121.902 119.914 -0.010 0.000 2.282 39 V HA -0.266 3.854 4.120 0.000 0.000 0.249 39 V C 2.488 178.582 176.094 -0.000 0.000 1.057 39 V CA 2.002 64.296 62.300 -0.011 0.000 1.032 39 V CB -1.114 30.705 31.823 -0.007 0.000 0.645 39 V HN 0.324 nan 8.190 nan 0.000 0.447 40 A N 0.528 123.353 122.820 0.009 0.000 1.892 40 A HA -0.276 4.044 4.320 0.000 0.000 0.218 40 A C 2.059 179.652 177.584 0.014 0.000 1.188 40 A CA 2.283 54.332 52.037 0.020 0.000 0.631 40 A CB -0.767 18.247 19.000 0.023 0.000 0.822 40 A HN 0.618 nan 8.150 nan 0.000 0.447 41 N N -0.171 118.532 118.700 0.004 0.000 2.166 41 N HA -0.115 4.626 4.740 0.000 0.000 0.186 41 N C 2.021 177.529 175.510 -0.003 0.000 1.019 41 N CA 1.449 54.499 53.050 -0.000 0.000 0.856 41 N CB -0.501 37.982 38.487 -0.007 0.000 0.993 41 N HN 0.513 nan 8.380 nan 0.000 0.426 42 S N 0.751 116.446 115.700 -0.008 0.000 2.345 42 S HA -0.001 4.469 4.470 0.000 0.000 0.220 42 S C 1.922 176.520 174.600 -0.003 0.000 1.031 42 S CA 0.504 58.695 58.200 -0.016 0.000 0.996 42 S CB -0.079 63.105 63.200 -0.028 0.000 0.882 42 S HN 0.081 nan 8.310 nan 0.000 0.445 43 I N 1.775 122.348 120.570 0.006 0.000 2.163 43 I HA -0.114 4.057 4.170 0.000 0.000 0.243 43 I C 2.459 178.597 176.117 0.035 0.000 1.085 43 I CA 1.080 62.393 61.300 0.022 0.000 1.347 43 I CB -1.678 36.340 38.000 0.031 0.000 1.044 43 I HN 0.208 nan 8.210 nan 0.000 0.408 44 V N 0.716 120.649 119.914 0.032 0.000 2.332 44 V HA -0.267 3.853 4.120 0.000 0.000 0.248 44 V C 2.655 178.774 176.094 0.041 0.000 1.055 44 V CA 2.064 64.385 62.300 0.035 0.000 1.038 44 V CB -0.694 31.141 31.823 0.020 0.000 0.651 44 V HN 0.380 nan 8.190 nan 0.000 0.450 45 S N -0.737 114.981 115.700 0.031 0.000 2.356 45 S HA -0.273 4.198 4.470 0.000 0.000 0.223 45 S C 1.983 176.635 174.600 0.088 0.000 1.032 45 S CA 1.630 59.854 58.200 0.040 0.000 1.005 45 S CB -0.326 62.875 63.200 0.001 0.000 0.867 45 S HN 0.667 nan 8.310 nan 0.000 0.449 46 Q N 0.540 120.384 119.800 0.072 0.000 2.084 46 Q HA -0.038 4.303 4.340 0.000 0.000 0.202 46 Q C 2.206 178.306 176.000 0.167 0.000 0.978 46 Q CA 1.078 56.957 55.803 0.127 0.000 0.844 46 Q CB -0.369 28.411 28.738 0.070 0.000 0.898 46 Q HN 0.468 nan 8.270 nan 0.000 0.426 47 L N 0.201 121.488 121.223 0.107 0.000 2.017 47 L HA -0.209 4.131 4.340 0.000 0.000 0.208 47 L C 2.285 179.217 176.870 0.104 0.000 1.073 47 L CA 1.004 55.898 54.840 0.091 0.000 0.745 47 L CB -0.373 41.729 42.059 0.072 0.000 0.894 47 L HN 0.270 nan 8.230 nan 0.000 0.432 48 L N -1.540 119.754 121.223 0.118 0.000 2.093 48 L HA -0.234 4.107 4.340 0.000 0.000 0.208 48 L C 2.543 179.497 176.870 0.140 0.000 1.085 48 L CA 1.067 55.980 54.840 0.122 0.000 0.755 48 L CB -0.566 41.554 42.059 0.101 0.000 0.904 48 L HN 0.176 nan 8.230 nan 0.000 0.435 49 F N 1.040 121.003 119.950 0.021 0.000 2.051 49 F HA -0.224 4.304 4.527 0.001 0.000 0.296 49 F C 2.223 178.032 175.800 0.015 0.000 1.122 49 F CA 1.597 59.606 58.000 0.015 0.000 1.201 49 F CB -0.367 38.638 39.000 0.009 0.000 0.978 49 F HN -0.153 nan 8.300 nan 0.000 0.472 50 L N 0.025 121.210 121.223 -0.065 0.000 2.079 50 L HA -0.212 4.128 4.340 0.000 0.000 0.210 50 L C 2.746 179.527 176.870 -0.149 0.000 1.081 50 L CA 1.211 55.948 54.840 -0.170 0.000 0.752 50 L CB -1.281 40.772 42.059 -0.009 0.000 0.896 50 L HN 0.291 nan 8.230 nan 0.000 0.433 51 A N -0.109 122.674 122.820 -0.062 0.000 1.969 51 A HA -0.076 4.244 4.320 0.000 0.000 0.218 51 A C 2.518 180.061 177.584 -0.068 0.000 1.169 51 A CA 1.514 53.526 52.037 -0.041 0.000 0.635 51 A CB -0.496 18.515 19.000 0.019 0.000 0.810 51 A HN 0.397 nan 8.150 nan 0.000 0.445 52 A N -0.226 122.536 122.820 -0.097 0.000 1.897 52 A HA -0.109 4.212 4.320 0.000 0.000 0.215 52 A C 1.920 179.408 177.584 -0.160 0.000 1.181 52 A CA 1.461 53.438 52.037 -0.099 0.000 0.620 52 A CB -0.436 18.520 19.000 -0.073 0.000 0.821 52 A HN 0.591 nan 8.150 nan 0.000 0.443 53 E N -1.010 119.016 120.200 -0.289 0.000 2.110 53 E HA -0.121 4.229 4.350 0.000 0.000 0.193 53 E C -0.269 176.237 176.600 -0.156 0.000 0.988 53 E CA 1.104 57.341 56.400 -0.271 0.000 0.804 53 E CB 0.159 29.611 29.700 -0.415 0.000 0.745 53 E HN 0.483 nan 8.360 nan 0.000 0.458 54 D N -1.484 118.837 120.400 -0.133 0.000 2.318 54 D HA 0.046 4.687 4.640 0.000 0.000 0.233 54 D C -2.383 173.876 176.300 -0.069 0.000 1.348 54 D CA -1.400 52.549 54.000 -0.085 0.000 0.983 54 D CB 1.335 42.090 40.800 -0.075 0.000 1.416 54 D HN -0.157 nan 8.370 nan 0.000 0.558 55 P HA 0.017 nan 4.420 nan 0.000 0.247 55 P C 0.536 177.808 177.300 -0.046 0.000 1.225 55 P CA 0.444 63.513 63.100 -0.052 0.000 0.768 55 P CB 0.869 32.538 31.700 -0.051 0.000 1.020 56 E N 0.353 120.528 120.200 -0.042 0.000 2.207 56 E HA 0.102 4.452 4.350 0.000 0.000 0.197 56 E C 0.635 177.219 176.600 -0.027 0.000 0.914 56 E CA 0.337 56.717 56.400 -0.033 0.000 0.914 56 E CB -0.280 29.403 29.700 -0.030 0.000 0.893 56 E HN 0.311 nan 8.360 nan 0.000 0.479 57 K N 2.927 123.310 120.400 -0.028 0.000 2.484 57 K HA -0.008 4.312 4.320 0.000 0.000 0.280 57 K C 0.646 177.236 176.600 -0.016 0.000 1.013 57 K CA 0.154 56.429 56.287 -0.021 0.000 1.029 57 K CB 0.360 32.844 32.500 -0.025 0.000 0.902 57 K HN 0.219 nan 8.250 nan 0.000 0.481 58 E N 3.306 123.504 120.200 -0.004 0.000 2.409 58 E HA 0.162 4.512 4.350 0.000 0.000 0.257 58 E C -0.468 176.135 176.600 0.004 0.000 1.150 58 E CA -0.287 56.116 56.400 0.005 0.000 0.942 58 E CB 0.615 30.329 29.700 0.024 0.000 0.979 58 E HN 0.368 nan 8.360 nan 0.000 0.447 59 I N 1.017 121.594 120.570 0.011 0.000 2.646 59 I HA 0.225 4.395 4.170 0.000 0.000 0.299 59 I C -0.568 175.560 176.117 0.019 0.000 1.036 59 I CA -1.031 60.271 61.300 0.004 0.000 1.074 59 I CB 2.247 40.250 38.000 0.006 0.000 1.258 59 I HN 0.433 nan 8.210 nan 0.000 0.430 60 S N 5.173 120.864 115.700 -0.016 0.000 2.456 60 S HA 0.495 4.965 4.470 0.000 0.000 0.316 60 S C -0.741 173.826 174.600 -0.055 0.000 1.089 60 S CA -0.417 57.785 58.200 0.002 0.000 1.101 60 S CB 1.307 64.493 63.200 -0.023 0.000 0.995 60 S HN 0.353 nan 8.310 nan 0.000 0.468 61 L N 5.647 126.918 121.223 0.081 0.000 2.277 61 L HA 0.485 4.825 4.340 0.000 0.000 0.284 61 L C -1.543 175.492 176.870 0.276 0.000 1.028 61 L CA -0.390 54.508 54.840 0.097 0.000 0.835 61 L CB -0.053 42.066 42.059 0.101 0.000 1.215 61 L HN 0.495 nan 8.230 nan 0.000 0.425 62 Y N 5.875 126.215 120.300 0.067 0.000 2.359 62 Y HA 0.416 4.966 4.550 0.000 0.000 0.334 62 Y C 0.320 176.257 175.900 0.062 0.000 1.058 62 Y CA -0.960 57.180 58.100 0.067 0.000 1.244 62 Y CB 0.624 39.126 38.460 0.070 0.000 1.187 62 Y HN 0.414 nan 8.280 nan 0.000 0.510 63 I N 3.649 124.342 120.570 0.205 0.000 2.406 63 I HA 0.288 4.458 4.170 0.000 0.000 0.290 63 I C -0.244 175.927 176.117 0.090 0.000 0.999 63 I CA -0.655 60.722 61.300 0.130 0.000 1.124 63 I CB 1.713 39.779 38.000 0.109 0.000 1.289 63 I HN 0.471 nan 8.210 nan 0.000 0.441 64 N N 3.888 122.636 118.700 0.080 0.000 2.732 64 N HA 0.206 4.946 4.740 0.000 0.000 0.235 64 N C -1.582 173.960 175.510 0.053 0.000 1.466 64 N CA -0.136 52.950 53.050 0.061 0.000 0.751 64 N CB 1.088 39.614 38.487 0.064 0.000 1.317 64 N HN 0.585 nan 8.380 nan 0.000 0.525 65 S N 1.197 116.926 115.700 0.048 0.000 2.549 65 S HA 0.656 5.126 4.470 0.000 0.000 0.280 65 S C -2.331 172.290 174.600 0.033 0.000 1.109 65 S CA -1.359 56.865 58.200 0.040 0.000 0.905 65 S CB 1.714 64.940 63.200 0.043 0.000 1.081 65 S HN 0.261 nan 8.310 nan 0.000 0.477 66 P HA 0.300 nan 4.420 nan 0.000 0.255 66 P C 0.857 178.166 177.300 0.015 0.000 1.248 66 P CA 0.800 63.915 63.100 0.025 0.000 0.807 66 P CB -0.083 31.639 31.700 0.037 0.000 1.150 67 G N -0.973 107.842 108.800 0.025 0.000 2.472 67 G HA2 0.265 4.225 3.960 0.000 0.000 0.205 67 G HA3 0.265 4.225 3.960 0.000 0.000 0.205 67 G C -0.186 174.734 174.900 0.033 0.000 1.270 67 G CA -0.277 44.842 45.100 0.031 0.000 0.974 67 G HN 0.601 nan 8.290 nan 0.000 0.542 68 G N -1.644 107.176 108.800 0.033 0.000 2.491 68 G HA2 0.573 4.534 3.960 0.000 0.000 0.183 68 G HA3 0.573 4.534 3.960 0.000 0.000 0.183 68 G C 0.266 175.172 174.900 0.010 0.000 1.221 68 G CA 0.986 46.099 45.100 0.023 0.000 0.996 68 G HN 2.304 nan 8.290 nan 0.000 0.474 69 S N -0.052 115.650 115.700 0.003 0.000 2.537 69 S HA 0.260 4.730 4.470 0.000 0.000 0.286 69 S C 1.801 176.387 174.600 -0.023 0.000 1.299 69 S CA 0.108 58.302 58.200 -0.010 0.000 1.067 69 S CB -0.002 63.195 63.200 -0.006 0.000 0.864 69 S HN 0.479 nan 8.310 nan 0.000 0.494 70 I N 3.902 124.445 120.570 -0.045 0.000 2.202 70 I HA -0.154 4.017 4.170 0.000 0.000 0.242 70 I C 2.712 178.791 176.117 -0.062 0.000 1.091 70 I CA 1.612 62.864 61.300 -0.081 0.000 1.368 70 I CB -0.815 37.124 38.000 -0.103 0.000 1.058 70 I HN 0.863 nan 8.210 nan 0.000 0.410 71 T N -0.823 113.709 114.554 -0.037 0.000 2.915 71 T HA -0.038 4.313 4.350 0.000 0.000 0.269 71 T C 1.893 176.596 174.700 0.005 0.000 1.071 71 T CA 0.926 63.016 62.100 -0.016 0.000 1.132 71 T CB -0.302 68.559 68.868 -0.012 0.000 0.878 71 T HN 0.335 nan 8.240 nan 0.000 0.479 72 A N 1.704 124.526 122.820 0.005 0.000 1.897 72 A HA 0.368 4.688 4.320 0.000 0.000 0.215 72 A C 2.707 180.317 177.584 0.044 0.000 1.181 72 A CA 1.292 53.341 52.037 0.020 0.000 0.620 72 A CB -1.463 17.546 19.000 0.015 0.000 0.821 72 A HN 0.580 nan 8.150 nan 0.000 0.443 73 G N -0.904 107.920 108.800 0.039 0.000 2.408 73 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 73 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 73 G C 1.447 176.434 174.900 0.145 0.000 1.150 73 G CA 1.176 46.327 45.100 0.084 0.000 0.776 73 G HN 0.322 nan 8.290 nan 0.000 0.542 74 M N 1.119 120.774 119.600 0.093 0.000 2.296 74 M HA 0.145 4.625 4.480 0.000 0.000 0.265 74 M C 2.896 179.310 176.300 0.190 0.000 1.064 74 M CA 0.864 56.265 55.300 0.168 0.000 1.109 74 M CB -0.995 31.648 32.600 0.072 0.000 1.396 74 M HN 0.320 nan 8.290 nan 0.000 0.430 75 A N 0.686 123.574 122.820 0.114 0.000 1.873 75 A HA -0.116 4.204 4.320 0.000 0.000 0.215 75 A C 2.239 179.884 177.584 0.102 0.000 1.186 75 A CA 1.266 53.353 52.037 0.083 0.000 0.616 75 A CB -0.707 18.321 19.000 0.047 0.000 0.823 75 A HN 0.431 nan 8.150 nan 0.000 0.442 76 I N -2.022 118.623 120.570 0.125 0.000 2.179 76 I HA -0.257 3.914 4.170 0.000 0.000 0.242 76 I C 2.495 178.713 176.117 0.168 0.000 1.088 76 I CA 1.845 63.222 61.300 0.129 0.000 1.357 76 I CB -0.517 37.563 38.000 0.134 0.000 1.051 76 I HN 0.532 nan 8.210 nan 0.000 0.409 77 Y N 2.176 122.549 120.300 0.121 0.000 2.097 77 Y HA -0.345 4.205 4.550 0.000 0.000 0.282 77 Y C 2.238 178.206 175.900 0.114 0.000 1.152 77 Y CA 1.965 60.150 58.100 0.141 0.000 1.136 77 Y CB -0.444 38.169 38.460 0.255 0.000 0.975 77 Y HN 0.184 nan 8.280 nan 0.000 0.498 78 D N -0.834 119.634 120.400 0.112 0.000 2.149 78 D HA -0.159 4.482 4.640 0.000 0.000 0.198 78 D C 2.102 178.400 176.300 -0.003 0.000 0.990 78 D CA 1.956 55.962 54.000 0.011 0.000 0.839 78 D CB -0.366 40.494 40.800 0.099 0.000 0.948 78 D HN 0.428 nan 8.370 nan 0.000 0.460 79 T N 0.373 114.943 114.554 0.027 0.000 2.857 79 T HA -0.046 4.304 4.350 0.000 0.000 0.266 79 T C 2.131 176.865 174.700 0.057 0.000 1.048 79 T CA 0.643 62.779 62.100 0.060 0.000 1.139 79 T CB -0.063 68.834 68.868 0.048 0.000 0.874 79 T HN 0.134 nan 8.240 nan 0.000 0.455 80 M N 0.899 120.491 119.600 -0.013 0.000 2.108 80 M HA -0.144 4.336 4.480 0.000 0.000 0.261 80 M C 2.553 178.804 176.300 -0.083 0.000 1.066 80 M CA 1.399 56.675 55.300 -0.042 0.000 1.107 80 M CB -0.298 32.264 32.600 -0.064 0.000 1.356 80 M HN 0.092 nan 8.290 nan 0.000 0.406 81 Q N -0.700 118.999 119.800 -0.169 0.000 2.123 81 Q HA -0.082 4.259 4.340 0.000 0.000 0.199 81 Q C 1.938 177.917 176.000 -0.036 0.000 0.966 81 Q CA 1.420 57.130 55.803 -0.155 0.000 0.845 81 Q CB -0.697 27.885 28.738 -0.260 0.000 0.907 81 Q HN 0.519 nan 8.270 nan 0.000 0.439 82 F N 2.285 122.177 119.950 -0.098 0.000 2.102 82 F HA -0.080 4.447 4.527 0.001 0.000 0.298 82 F C 1.273 177.047 175.800 -0.043 0.000 1.105 82 F CA 0.370 58.336 58.000 -0.056 0.000 1.239 82 F CB -0.108 38.870 39.000 -0.037 0.000 0.991 82 F HN 0.015 nan 8.300 nan 0.000 0.474 83 I N -0.389 120.208 120.570 0.045 0.000 2.836 83 I HA 0.067 4.238 4.170 0.000 0.000 0.285 83 I C 1.150 177.186 176.117 -0.135 0.000 1.174 83 I CA -0.671 60.597 61.300 -0.053 0.000 1.405 83 I CB 0.749 38.787 38.000 0.063 0.000 1.385 83 I HN -0.053 nan 8.210 nan 0.000 0.594 84 K N 3.507 123.822 120.400 -0.141 0.000 2.025 84 K HA 0.135 4.455 4.320 0.000 0.000 0.207 84 K C -1.667 174.890 176.600 -0.072 0.000 1.049 84 K CA 0.887 57.103 56.287 -0.118 0.000 0.933 84 K CB -1.810 30.624 32.500 -0.109 0.000 0.714 84 K HN 0.586 nan 8.250 nan 0.000 0.438 85 P HA -0.053 nan 4.420 nan 0.000 0.265 85 P C -0.845 176.439 177.300 -0.025 0.000 1.187 85 P CA 0.479 63.559 63.100 -0.033 0.000 0.766 85 P CB 0.418 32.103 31.700 -0.025 0.000 0.820 86 K N 1.427 121.817 120.400 -0.016 0.000 2.276 86 K HA 0.318 4.638 4.320 0.000 0.000 0.283 86 K C -0.603 176.003 176.600 0.009 0.000 1.044 86 K CA -0.616 55.666 56.287 -0.008 0.000 0.944 86 K CB 0.688 33.187 32.500 -0.002 0.000 1.012 86 K HN 0.161 nan 8.250 nan 0.000 0.472 87 V N 3.309 123.230 119.914 0.012 0.000 2.350 87 V HA 0.107 4.227 4.120 0.000 0.000 0.276 87 V C 0.015 176.144 176.094 0.058 0.000 1.028 87 V CA -0.644 61.676 62.300 0.033 0.000 0.860 87 V CB 0.989 32.827 31.823 0.026 0.000 0.990 87 V HN 0.888 nan 8.190 nan 0.000 0.453 88 S N 3.263 119.022 115.700 0.099 0.000 2.578 88 S HA 0.758 5.229 4.470 0.000 0.000 0.283 88 S C 0.004 174.720 174.600 0.193 0.000 1.195 88 S CA -0.555 57.742 58.200 0.162 0.000 1.050 88 S CB 1.655 65.014 63.200 0.264 0.000 1.012 88 S HN 0.868 nan 8.310 nan 0.000 0.511 89 T N -0.489 114.190 114.554 0.208 0.000 2.841 89 T HA 0.725 5.075 4.350 0.000 0.000 0.283 89 T C -0.784 174.083 174.700 0.278 0.000 1.000 89 T CA -0.743 61.485 62.100 0.213 0.000 0.977 89 T CB 0.565 69.509 68.868 0.127 0.000 0.979 89 T HN 0.457 nan 8.240 nan 0.000 0.446 90 I N 2.354 123.077 120.570 0.255 0.000 2.439 90 I HA 0.365 4.535 4.170 0.000 0.000 0.285 90 I C 0.091 176.251 176.117 0.072 0.000 1.021 90 I CA -0.670 60.719 61.300 0.148 0.000 1.091 90 I CB 1.573 39.526 38.000 -0.078 0.000 1.242 90 I HN 0.960 nan 8.210 nan 0.000 0.439 91 C N 8.119 127.457 119.300 0.063 0.000 2.349 91 C HA 0.596 5.056 4.460 0.000 0.000 0.348 91 C C 0.080 175.072 174.990 0.003 0.000 1.223 91 C CA -0.526 58.517 59.018 0.042 0.000 1.746 91 C CB -1.094 26.674 27.740 0.046 0.000 2.360 91 C HN 0.774 nan 8.230 nan 0.000 0.533 92 I N 7.842 128.408 120.570 -0.008 0.000 2.382 92 I HA 0.604 4.774 4.170 0.000 0.000 0.286 92 I C 0.812 176.934 176.117 0.008 0.000 1.002 92 I CA 1.260 62.544 61.300 -0.027 0.000 1.135 92 I CB 1.020 38.975 38.000 -0.073 0.000 1.288 92 I HN 1.029 nan 8.210 nan 0.000 0.448 93 G N 6.995 115.801 108.800 0.010 0.000 3.594 93 G HA2 -0.293 3.668 3.960 0.000 0.000 0.285 93 G HA3 -0.293 3.668 3.960 0.000 0.000 0.285 93 G C -0.362 174.557 174.900 0.033 0.000 1.551 93 G CA 0.455 45.568 45.100 0.022 0.000 1.061 93 G HN 0.754 nan 8.290 nan 0.000 0.624 94 M N 1.062 120.686 119.600 0.041 0.000 2.386 94 M HA 0.850 5.331 4.480 0.000 0.000 0.293 94 M C -0.774 175.552 176.300 0.043 0.000 1.120 94 M CA -0.032 55.298 55.300 0.051 0.000 0.909 94 M CB 2.160 34.798 32.600 0.064 0.000 1.661 94 M HN 2.020 nan 8.290 nan 0.000 0.452 95 A N 3.721 126.562 122.820 0.035 0.000 2.646 95 A HA 0.898 5.219 4.320 0.000 0.000 0.312 95 A C -0.950 176.626 177.584 -0.014 0.000 1.245 95 A CA -0.172 51.879 52.037 0.024 0.000 0.755 95 A CB 0.004 19.023 19.000 0.032 0.000 1.132 95 A HN 1.200 nan 8.150 nan 0.000 0.458 96 A N 1.318 124.117 122.820 -0.034 0.000 2.337 96 A HA 0.903 5.223 4.320 0.000 0.000 0.331 96 A C 0.842 178.339 177.584 -0.145 0.000 1.137 96 A CA 0.376 52.334 52.037 -0.132 0.000 0.807 96 A CB 0.859 19.777 19.000 -0.135 0.000 1.250 96 A HN 2.114 nan 8.150 nan 0.000 0.468 97 S N -0.578 114.940 115.700 -0.302 0.000 4.059 97 S HA -0.297 4.173 4.470 0.000 0.000 0.624 97 S C 1.457 176.056 174.600 -0.002 0.000 2.019 97 S CA 1.922 60.004 58.200 -0.198 0.000 4.197 97 S CB -1.167 62.005 63.200 -0.047 0.000 0.215 97 S HN 1.460 nan 8.310 nan 0.000 0.609 98 M N 2.102 121.725 119.600 0.038 0.000 2.358 98 M HA 0.085 4.565 4.480 0.000 0.000 0.264 98 M C 1.836 178.223 176.300 0.145 0.000 1.064 98 M CA 2.348 57.695 55.300 0.078 0.000 1.093 98 M CB -1.152 31.461 32.600 0.022 0.000 1.401 98 M HN 0.594 nan 8.290 nan 0.000 0.440 99 G N -1.168 107.682 108.800 0.083 0.000 2.402 99 G HA2 -0.072 3.889 3.960 0.000 0.000 0.216 99 G HA3 -0.072 3.889 3.960 0.000 0.000 0.216 99 G C 1.546 176.499 174.900 0.088 0.000 1.162 99 G CA 0.770 45.920 45.100 0.083 0.000 0.777 99 G HN 0.594 nan 8.290 nan 0.000 0.539 100 A N 0.380 123.238 122.820 0.062 0.000 1.898 100 A HA 0.103 4.423 4.320 0.000 0.000 0.216 100 A C 2.139 179.781 177.584 0.097 0.000 1.181 100 A CA 1.429 53.496 52.037 0.049 0.000 0.620 100 A CB -0.540 18.456 19.000 -0.007 0.000 0.819 100 A HN 0.368 nan 8.150 nan 0.000 0.442 101 F N 0.703 120.644 119.950 -0.014 0.000 2.095 101 F HA -0.165 4.363 4.527 0.001 0.000 0.298 101 F C 1.902 177.715 175.800 0.023 0.000 1.104 101 F CA 1.806 59.796 58.000 -0.015 0.000 1.232 101 F CB -0.240 38.731 39.000 -0.047 0.000 0.987 101 F HN 0.142 nan 8.300 nan 0.000 0.475 102 L N -0.546 120.783 121.223 0.176 0.000 2.083 102 L HA -0.197 4.143 4.340 0.000 0.000 0.209 102 L C 2.397 179.294 176.870 0.045 0.000 1.083 102 L CA 0.822 55.736 54.840 0.123 0.000 0.752 102 L CB -0.805 41.361 42.059 0.179 0.000 0.899 102 L HN 0.284 nan 8.230 nan 0.000 0.433 103 L N 0.469 121.718 121.223 0.043 0.000 2.017 103 L HA -0.152 4.189 4.340 0.000 0.000 0.208 103 L C 2.615 179.478 176.870 -0.012 0.000 1.073 103 L CA 2.090 56.950 54.840 0.034 0.000 0.745 103 L CB -0.712 41.371 42.059 0.040 0.000 0.894 103 L HN 0.134 nan 8.230 nan 0.000 0.432 104 A N -0.664 122.120 122.820 -0.060 0.000 2.070 104 A HA -0.011 4.309 4.320 0.000 0.000 0.220 104 A C 2.309 179.815 177.584 -0.129 0.000 1.159 104 A CA 1.404 53.382 52.037 -0.098 0.000 0.656 104 A CB -1.012 17.912 19.000 -0.126 0.000 0.800 104 A HN 0.584 nan 8.150 nan 0.000 0.453 105 A N -0.186 122.548 122.820 -0.144 0.000 2.167 105 A HA 0.408 4.728 4.320 0.000 0.000 0.214 105 A C 1.498 179.082 177.584 0.001 0.000 1.151 105 A CA 0.693 52.705 52.037 -0.043 0.000 0.735 105 A CB -1.010 18.047 19.000 0.093 0.000 0.802 105 A HN 0.726 nan 8.150 nan 0.000 0.467 106 G N -0.122 108.675 108.800 -0.005 0.000 2.630 106 G HA2 0.306 4.266 3.960 0.000 0.000 0.236 106 G HA3 0.306 4.266 3.960 0.000 0.000 0.236 106 G C -0.036 174.854 174.900 -0.018 0.000 1.248 106 G CA -0.097 45.007 45.100 0.006 0.000 0.844 106 G HN 0.395 nan 8.290 nan 0.000 0.588 107 E N -0.034 120.160 120.200 -0.011 0.000 2.585 107 E HA 0.024 4.375 4.350 0.000 0.000 0.252 107 E C 0.610 177.184 176.600 -0.044 0.000 0.981 107 E CA -0.123 56.264 56.400 -0.023 0.000 0.943 107 E CB 0.465 30.161 29.700 -0.006 0.000 0.923 107 E HN 0.358 nan 8.360 nan 0.000 0.486 108 K N 3.852 124.225 120.400 -0.046 0.000 2.466 108 K HA 0.126 4.446 4.320 0.000 0.000 0.278 108 K C 0.914 177.472 176.600 -0.069 0.000 1.048 108 K CA 1.386 57.638 56.287 -0.058 0.000 1.088 108 K CB -0.318 32.155 32.500 -0.045 0.000 0.884 108 K HN 0.698 nan 8.250 nan 0.000 0.478 109 G N 4.051 112.788 108.800 -0.105 0.000 2.232 109 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 109 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 109 G C 0.239 175.014 174.900 -0.208 0.000 0.996 109 G CA 0.327 45.355 45.100 -0.121 0.000 0.626 109 G HN 0.576 nan 8.290 nan 0.000 0.509 110 K N 0.469 120.738 120.400 -0.219 0.000 2.896 110 K HA 0.302 4.622 4.320 0.000 0.000 0.210 110 K C 0.259 176.602 176.600 -0.427 0.000 1.116 110 K CA -0.374 55.730 56.287 -0.305 0.000 1.050 110 K CB 0.655 33.170 32.500 0.024 0.000 0.812 110 K HN 0.222 nan 8.250 nan 0.000 0.462 111 R N 1.021 121.206 120.500 -0.525 0.000 2.246 111 R HA 0.314 4.654 4.340 0.000 0.000 0.332 111 R C -0.982 175.078 176.300 -0.400 0.000 0.974 111 R CA -0.523 55.402 56.100 -0.291 0.000 0.837 111 R CB 0.654 30.868 30.300 -0.144 0.000 1.145 111 R HN 0.029 nan 8.270 nan 0.000 0.467 112 Y N 0.650 120.962 120.300 0.020 0.000 2.602 112 Y HA 0.810 5.360 4.550 0.000 0.000 0.330 112 Y C 0.250 176.148 175.900 -0.002 0.000 1.114 112 Y CA -1.208 56.896 58.100 0.007 0.000 1.182 112 Y CB 1.769 40.229 38.460 -0.001 0.000 1.305 112 Y HN 0.556 nan 8.280 nan 0.000 0.502 113 A N 0.794 123.719 122.820 0.174 0.000 2.589 113 A HA 0.691 5.011 4.320 0.000 0.000 0.296 113 A C -1.676 175.941 177.584 0.055 0.000 1.062 113 A CA -0.794 51.292 52.037 0.081 0.000 0.686 113 A CB 0.955 19.990 19.000 0.058 0.000 1.282 113 A HN 0.701 nan 8.150 nan 0.000 0.404 114 L N 1.548 122.781 121.223 0.017 0.000 2.439 114 L HA 0.320 4.660 4.340 0.000 0.000 0.259 114 L C -1.408 175.469 176.870 0.011 0.000 1.129 114 L CA -1.920 52.920 54.840 0.001 0.000 0.803 114 L CB 0.881 42.925 42.059 -0.024 0.000 1.161 114 L HN 0.511 nan 8.230 nan 0.000 0.462 115 P HA -0.189 nan 4.420 nan 0.000 0.217 115 P C 0.180 177.486 177.300 0.010 0.000 1.158 115 P CA 1.639 64.746 63.100 0.010 0.000 0.887 115 P CB 0.091 31.794 31.700 0.005 0.000 0.792 116 N N -1.952 116.751 118.700 0.006 0.000 2.273 116 N HA 0.118 4.858 4.740 0.000 0.000 0.231 116 N C -0.303 175.214 175.510 0.012 0.000 1.134 116 N CA -0.064 52.990 53.050 0.007 0.000 0.856 116 N CB 0.038 38.526 38.487 0.002 0.000 1.068 116 N HN -0.009 nan 8.380 nan 0.000 0.510 117 S N 0.653 116.363 115.700 0.016 0.000 2.584 117 S HA 0.081 4.551 4.470 0.000 0.000 0.270 117 S C 0.223 174.842 174.600 0.033 0.000 1.346 117 S CA -0.130 58.083 58.200 0.022 0.000 1.018 117 S CB 1.069 64.283 63.200 0.023 0.000 0.899 117 S HN 0.291 nan 8.310 nan 0.000 0.542 118 E N 0.638 120.866 120.200 0.046 0.000 2.248 118 E HA 0.559 4.910 4.350 0.000 0.000 0.267 118 E C -1.852 174.788 176.600 0.066 0.000 0.877 118 E CA -0.592 55.852 56.400 0.073 0.000 0.759 118 E CB 1.284 31.045 29.700 0.102 0.000 1.182 118 E HN 0.321 nan 8.360 nan 0.000 0.418 119 V N 5.207 125.152 119.914 0.051 0.000 2.483 119 V HA 0.438 4.558 4.120 0.000 0.000 0.297 119 V C -0.426 175.628 176.094 -0.067 0.000 1.027 119 V CA -0.753 61.547 62.300 -0.001 0.000 0.855 119 V CB 1.673 33.493 31.823 -0.005 0.000 0.995 119 V HN 0.735 nan 8.190 nan 0.000 0.424 120 M N 7.586 127.087 119.600 -0.166 0.000 2.259 120 M HA 0.642 5.122 4.480 0.000 0.000 0.304 120 M C -1.279 174.795 176.300 -0.377 0.000 1.019 120 M CA -0.552 54.508 55.300 -0.400 0.000 0.922 120 M CB 1.658 33.794 32.600 -0.773 0.000 1.600 120 M HN 0.772 nan 8.290 nan 0.000 0.433 121 I N 3.087 123.461 120.570 -0.327 0.000 2.530 121 I HA 0.749 4.919 4.170 0.000 0.000 0.297 121 I C -0.770 175.254 176.117 -0.155 0.000 1.011 121 I CA -0.477 60.697 61.300 -0.209 0.000 1.107 121 I CB 2.106 40.053 38.000 -0.089 0.000 1.285 121 I HN 0.915 nan 8.210 nan 0.000 0.436 122 H N 2.383 121.389 119.070 -0.108 0.000 2.883 122 H HA 0.420 4.976 4.556 0.000 0.000 0.277 122 H C -1.720 173.568 175.328 -0.067 0.000 1.451 122 H CA -1.276 54.714 56.048 -0.098 0.000 1.157 122 H CB 1.093 30.781 29.762 -0.124 0.000 1.851 122 H HN 0.759 nan 8.280 nan 0.000 0.566 123 Q N 0.274 120.061 119.800 -0.020 0.000 2.221 123 Q HA 0.513 4.854 4.340 0.000 0.000 0.242 123 Q C -2.737 173.110 176.000 -0.255 0.000 0.940 123 Q CA -1.991 53.752 55.803 -0.101 0.000 0.896 123 Q CB 1.091 29.776 28.738 -0.088 0.000 1.226 123 Q HN 0.301 nan 8.270 nan 0.000 0.463 124 P HA 0.013 nan 4.420 nan 0.000 0.268 124 P C -1.098 176.089 177.300 -0.189 0.000 1.208 124 P CA 0.222 63.224 63.100 -0.164 0.000 0.777 124 P CB 0.415 32.047 31.700 -0.114 0.000 0.875 125 L N 1.503 122.628 121.223 -0.162 0.000 2.346 125 L HA 0.851 5.192 4.340 0.000 0.000 0.274 125 L C 0.839 177.661 176.870 -0.080 0.000 1.007 125 L CA -0.155 54.607 54.840 -0.130 0.000 0.818 125 L CB 2.079 44.060 42.059 -0.129 0.000 1.284 125 L HN 0.555 nan 8.230 nan 0.000 0.424 126 G N 0.546 109.307 108.800 -0.064 0.000 2.650 126 G HA2 0.732 4.692 3.960 0.000 0.000 0.310 126 G HA3 0.732 4.692 3.960 0.000 0.000 0.310 126 G C -1.503 173.375 174.900 -0.037 0.000 1.270 126 G CA -0.097 44.975 45.100 -0.046 0.000 0.810 126 G HN 0.845 nan 8.290 nan 0.000 0.493 127 G N -1.782 107.000 108.800 -0.030 0.000 2.698 127 G HA2 0.831 4.791 3.960 0.000 0.000 0.293 127 G HA3 0.831 4.791 3.960 0.000 0.000 0.293 127 G C -1.322 173.566 174.900 -0.021 0.000 1.437 127 G CA 0.456 45.542 45.100 -0.024 0.000 0.852 127 G HN 1.812 nan 8.290 nan 0.000 0.499 128 A N 0.272 123.081 122.820 -0.018 0.000 2.427 128 A HA 0.854 5.175 4.320 0.000 0.000 0.298 128 A C -0.913 176.663 177.584 -0.013 0.000 1.036 128 A CA -0.539 51.489 52.037 -0.016 0.000 0.701 128 A CB 2.384 21.374 19.000 -0.016 0.000 1.250 128 A HN 0.784 nan 8.150 nan 0.000 0.412 129 Q N 0.617 120.411 119.800 -0.011 0.000 2.389 129 Q HA 0.716 5.056 4.340 0.000 0.000 0.277 129 Q C 0.197 176.192 176.000 -0.008 0.000 1.082 129 Q CA 0.810 56.607 55.803 -0.009 0.000 0.810 129 Q CB 2.138 30.870 28.738 -0.009 0.000 1.374 129 Q HN 2.522 nan 8.270 nan 0.000 0.422 130 G N 1.471 110.266 108.800 -0.007 0.000 2.418 130 G HA2 -0.168 3.793 3.960 0.000 0.000 0.206 130 G HA3 -0.168 3.793 3.960 0.000 0.000 0.206 130 G C -1.087 173.809 174.900 -0.006 0.000 1.202 130 G CA -0.507 44.589 45.100 -0.007 0.000 1.061 130 G HN 0.641 nan 8.290 nan 0.000 0.563 131 Q N 0.293 120.089 119.800 -0.006 0.000 2.421 131 Q HA 0.483 4.824 4.340 0.000 0.000 0.255 131 Q C 1.814 177.810 176.000 -0.006 0.000 1.013 131 Q CA 0.156 55.956 55.803 -0.006 0.000 0.895 131 Q CB 1.116 29.851 28.738 -0.005 0.000 1.271 131 Q HN 1.250 nan 8.270 nan 0.000 0.460 132 A N 2.089 124.906 122.820 -0.006 0.000 1.917 132 A HA -0.233 4.088 4.320 0.000 0.000 0.219 132 A C 2.075 179.655 177.584 -0.007 0.000 1.182 132 A CA 2.414 54.447 52.037 -0.007 0.000 0.633 132 A CB -0.876 18.120 19.000 -0.006 0.000 0.819 132 A HN 0.842 nan 8.150 nan 0.000 0.448 133 T N -0.095 114.455 114.554 -0.006 0.000 2.720 133 T HA -0.151 4.200 4.350 0.000 0.000 0.268 133 T C 1.738 176.434 174.700 -0.007 0.000 1.037 133 T CA 1.790 63.886 62.100 -0.006 0.000 1.144 133 T CB -0.279 68.585 68.868 -0.006 0.000 0.864 133 T HN 0.719 nan 8.240 nan 0.000 0.444 134 E N 0.417 120.613 120.200 -0.007 0.000 2.107 134 E HA 0.015 4.365 4.350 0.000 0.000 0.191 134 E C 2.183 178.777 176.600 -0.010 0.000 0.982 134 E CA 0.725 57.120 56.400 -0.008 0.000 0.809 134 E CB -0.204 29.492 29.700 -0.008 0.000 0.756 134 E HN 0.464 nan 8.360 nan 0.000 0.459 135 I N 1.457 122.021 120.570 -0.010 0.000 2.286 135 I HA -0.267 3.903 4.170 0.000 0.000 0.248 135 I C 2.658 178.767 176.117 -0.012 0.000 1.115 135 I CA 1.197 62.490 61.300 -0.011 0.000 1.392 135 I CB -0.171 37.823 38.000 -0.011 0.000 1.065 135 I HN 0.143 nan 8.210 nan 0.000 0.418 136 E N 1.286 121.480 120.200 -0.011 0.000 2.106 136 E HA -0.214 4.136 4.350 0.000 0.000 0.192 136 E C 2.298 178.891 176.600 -0.012 0.000 0.984 136 E CA 1.066 57.459 56.400 -0.011 0.000 0.806 136 E CB 0.205 29.900 29.700 -0.009 0.000 0.750 136 E HN 0.310 nan 8.360 nan 0.000 0.458 137 I N 1.430 121.994 120.570 -0.011 0.000 2.179 137 I HA -0.236 3.935 4.170 0.000 0.000 0.242 137 I C 2.595 178.703 176.117 -0.014 0.000 1.088 137 I CA 1.434 62.727 61.300 -0.012 0.000 1.357 137 I CB -1.615 36.379 38.000 -0.010 0.000 1.051 137 I HN 0.179 nan 8.210 nan 0.000 0.409 138 A N 0.831 123.641 122.820 -0.015 0.000 1.902 138 A HA -0.109 4.212 4.320 0.000 0.000 0.217 138 A C 2.590 180.161 177.584 -0.022 0.000 1.181 138 A CA 2.008 54.034 52.037 -0.019 0.000 0.623 138 A CB -0.804 18.184 19.000 -0.019 0.000 0.818 138 A HN 0.424 nan 8.150 nan 0.000 0.443 139 A N -0.005 122.803 122.820 -0.020 0.000 1.865 139 A HA -0.207 4.113 4.320 0.000 0.000 0.217 139 A C 2.124 179.695 177.584 -0.021 0.000 1.191 139 A CA 1.934 53.958 52.037 -0.021 0.000 0.623 139 A CB -0.518 18.471 19.000 -0.018 0.000 0.826 139 A HN 0.540 nan 8.150 nan 0.000 0.444 140 K N -0.911 119.478 120.400 -0.018 0.000 2.063 140 K HA -0.182 4.138 4.320 0.000 0.000 0.208 140 K C 2.400 178.988 176.600 -0.020 0.000 1.048 140 K CA 1.545 57.821 56.287 -0.017 0.000 0.928 140 K CB -0.198 32.294 32.500 -0.013 0.000 0.713 140 K HN 0.520 nan 8.250 nan 0.000 0.442 141 R N 1.328 121.815 120.500 -0.021 0.000 2.070 141 R HA -0.109 4.232 4.340 0.000 0.000 0.232 141 R C 2.299 178.579 176.300 -0.033 0.000 1.138 141 R CA 1.493 57.578 56.100 -0.025 0.000 0.936 141 R CB -0.372 29.914 30.300 -0.024 0.000 0.839 141 R HN 0.179 nan 8.270 nan 0.000 0.429 142 I N 0.782 121.330 120.570 -0.036 0.000 2.286 142 I HA -0.261 3.909 4.170 0.000 0.000 0.248 142 I C 1.903 177.992 176.117 -0.046 0.000 1.115 142 I CA 1.146 62.418 61.300 -0.046 0.000 1.392 142 I CB 0.078 38.049 38.000 -0.048 0.000 1.065 142 I HN 0.335 nan 8.210 nan 0.000 0.418 143 L N -0.056 121.145 121.223 -0.037 0.000 2.093 143 L HA -0.219 4.121 4.340 0.000 0.000 0.208 143 L C 2.434 179.286 176.870 -0.031 0.000 1.085 143 L CA 1.073 55.894 54.840 -0.032 0.000 0.755 143 L CB -0.426 41.619 42.059 -0.025 0.000 0.904 143 L HN 0.298 nan 8.230 nan 0.000 0.435 144 L N -0.559 120.647 121.223 -0.029 0.000 2.093 144 L HA -0.222 4.118 4.340 0.000 0.000 0.208 144 L C 2.468 179.316 176.870 -0.037 0.000 1.085 144 L CA 1.145 55.969 54.840 -0.026 0.000 0.755 144 L CB -0.237 41.809 42.059 -0.021 0.000 0.904 144 L HN 0.294 nan 8.230 nan 0.000 0.435 145 L N -0.927 120.266 121.223 -0.050 0.000 2.093 145 L HA -0.208 4.132 4.340 0.000 0.000 0.208 145 L C 2.798 179.616 176.870 -0.087 0.000 1.085 145 L CA 0.921 55.717 54.840 -0.073 0.000 0.755 145 L CB -0.576 41.433 42.059 -0.083 0.000 0.904 145 L HN 0.276 nan 8.230 nan 0.000 0.435 146 R N 0.541 120.999 120.500 -0.069 0.000 2.081 146 R HA -0.191 4.149 4.340 0.000 0.000 0.235 146 R C 1.689 177.963 176.300 -0.044 0.000 1.131 146 R CA 2.123 58.185 56.100 -0.063 0.000 0.960 146 R CB -0.181 30.090 30.300 -0.049 0.000 0.856 146 R HN 0.349 nan 8.270 nan 0.000 0.436 147 D N -0.086 120.295 120.400 -0.032 0.000 2.097 147 D HA -0.141 4.500 4.640 0.000 0.000 0.197 147 D C 1.817 178.110 176.300 -0.012 0.000 0.984 147 D CA 1.251 55.242 54.000 -0.015 0.000 0.826 147 D CB -0.034 40.760 40.800 -0.011 0.000 0.973 147 D HN 0.159 nan 8.370 nan 0.000 0.460 148 K N 0.231 120.615 120.400 -0.026 0.000 2.063 148 K HA -0.105 4.216 4.320 0.000 0.000 0.208 148 K C 2.016 178.601 176.600 -0.025 0.000 1.048 148 K CA 0.863 57.138 56.287 -0.021 0.000 0.928 148 K CB -0.100 32.378 32.500 -0.036 0.000 0.713 148 K HN 0.115 nan 8.250 nan 0.000 0.442 149 L N 0.823 121.993 121.223 -0.089 0.000 2.027 149 L HA -0.194 4.147 4.340 0.000 0.000 0.206 149 L C 2.148 179.063 176.870 0.075 0.000 1.074 149 L CA 1.020 55.787 54.840 -0.123 0.000 0.745 149 L CB -0.631 41.243 42.059 -0.308 0.000 0.898 149 L HN 0.237 nan 8.230 nan 0.000 0.433 150 N N 0.467 119.189 118.700 0.036 0.000 2.149 150 N HA -0.180 4.560 4.740 0.000 0.000 0.188 150 N C 1.759 177.311 175.510 0.070 0.000 1.019 150 N CA 1.265 54.354 53.050 0.065 0.000 0.857 150 N CB -0.156 38.352 38.487 0.036 0.000 0.997 150 N HN 0.328 nan 8.380 nan 0.000 0.426 151 K N 0.296 120.729 120.400 0.054 0.000 2.057 151 K HA -0.028 4.293 4.320 0.000 0.000 0.207 151 K C 1.984 178.622 176.600 0.064 0.000 1.049 151 K CA 0.824 57.140 56.287 0.049 0.000 0.931 151 K CB -0.132 32.391 32.500 0.039 0.000 0.714 151 K HN -0.033 nan 8.250 nan 0.000 0.440 152 V N 1.954 121.927 119.914 0.100 0.000 2.343 152 V HA -0.233 3.887 4.120 0.000 0.000 0.247 152 V C 2.258 178.377 176.094 0.042 0.000 1.051 152 V CA 1.479 63.832 62.300 0.089 0.000 1.036 152 V CB -0.386 31.512 31.823 0.126 0.000 0.654 152 V HN 0.318 nan 8.190 nan 0.000 0.451 153 L N -0.091 121.198 121.223 0.109 0.000 2.042 153 L HA -0.235 4.105 4.340 0.000 0.000 0.210 153 L C 2.719 179.600 176.870 0.019 0.000 1.076 153 L CA 1.804 56.681 54.840 0.061 0.000 0.749 153 L CB -0.723 41.426 42.059 0.150 0.000 0.893 153 L HN 0.415 nan 8.230 nan 0.000 0.432 154 A N -0.014 122.821 122.820 0.026 0.000 1.877 154 A HA -0.237 4.083 4.320 0.000 0.000 0.216 154 A C 2.063 179.633 177.584 -0.023 0.000 1.186 154 A CA 1.802 53.834 52.037 -0.008 0.000 0.620 154 A CB -0.449 18.554 19.000 0.004 0.000 0.822 154 A HN 0.516 nan 8.150 nan 0.000 0.443 155 E N -0.607 119.590 120.200 -0.006 0.000 2.051 155 E HA -0.175 4.176 4.350 0.000 0.000 0.192 155 E C 2.233 178.818 176.600 -0.024 0.000 0.991 155 E CA 0.974 57.369 56.400 -0.008 0.000 0.799 155 E CB -0.209 29.500 29.700 0.015 0.000 0.748 155 E HN 0.349 nan 8.360 nan 0.000 0.449 156 R N 0.387 120.867 120.500 -0.033 0.000 2.115 156 R HA -0.061 4.279 4.340 0.000 0.000 0.230 156 R C 2.512 178.777 176.300 -0.059 0.000 1.111 156 R CA 1.771 57.840 56.100 -0.051 0.000 0.976 156 R CB -0.829 29.418 30.300 -0.089 0.000 0.870 156 R HN 0.394 nan 8.270 nan 0.000 0.445 157 T N -4.184 110.329 114.554 -0.068 0.000 3.010 157 T HA 0.206 4.556 4.350 0.000 0.000 0.252 157 T C 1.532 176.158 174.700 -0.123 0.000 1.047 157 T CA 1.002 63.042 62.100 -0.101 0.000 1.140 157 T CB 0.425 69.201 68.868 -0.154 0.000 0.885 157 T HN 0.343 nan 8.240 nan 0.000 0.464 158 G N 0.818 109.554 108.800 -0.106 0.000 2.195 158 G HA2 -0.182 3.778 3.960 0.000 0.000 0.224 158 G HA3 -0.182 3.778 3.960 0.000 0.000 0.224 158 G C 0.023 174.851 174.900 -0.120 0.000 0.990 158 G CA -0.178 44.864 45.100 -0.096 0.000 0.639 158 G HN 0.629 nan 8.290 nan 0.000 0.514 159 Q N 1.543 121.236 119.800 -0.179 0.000 2.373 159 Q HA 0.356 4.696 4.340 0.000 0.000 0.255 159 Q C -2.098 173.842 176.000 -0.099 0.000 0.980 159 Q CA -1.125 54.561 55.803 -0.195 0.000 0.882 159 Q CB 1.118 29.656 28.738 -0.333 0.000 1.249 159 Q HN 0.392 nan 8.270 nan 0.000 0.438 160 P HA -0.010 nan 4.420 nan 0.000 0.274 160 P C 0.729 178.020 177.300 -0.016 0.000 1.231 160 P CA -0.379 62.702 63.100 -0.033 0.000 0.790 160 P CB 0.822 32.508 31.700 -0.024 0.000 0.951 161 L N 2.369 123.591 121.223 -0.003 0.000 2.013 161 L HA -0.226 4.114 4.340 0.000 0.000 0.212 161 L C 2.353 179.234 176.870 0.018 0.000 1.073 161 L CA 2.151 56.998 54.840 0.011 0.000 0.753 161 L CB -1.475 40.591 42.059 0.011 0.000 0.890 161 L HN 0.367 nan 8.230 nan 0.000 0.432 162 E N -1.131 119.077 120.200 0.013 0.000 2.130 162 E HA -0.202 4.148 4.350 0.000 0.000 0.196 162 E C 2.120 178.738 176.600 0.029 0.000 0.998 162 E CA 1.612 58.022 56.400 0.018 0.000 0.806 162 E CB -0.210 29.497 29.700 0.012 0.000 0.738 162 E HN 0.418 nan 8.360 nan 0.000 0.459 163 V N 0.500 120.432 119.914 0.030 0.000 2.379 163 V HA -0.218 3.902 4.120 0.000 0.000 0.245 163 V C 2.107 178.262 176.094 0.101 0.000 1.044 163 V CA 1.159 63.493 62.300 0.056 0.000 1.036 163 V CB -0.339 31.501 31.823 0.029 0.000 0.664 163 V HN 0.321 nan 8.190 nan 0.000 0.453 164 I N 0.309 120.931 120.570 0.087 0.000 2.226 164 I HA -0.198 3.972 4.170 0.000 0.000 0.245 164 I C 2.531 178.702 176.117 0.089 0.000 1.100 164 I CA 1.581 62.955 61.300 0.123 0.000 1.374 164 I CB -1.283 36.773 38.000 0.092 0.000 1.057 164 I HN 0.478 nan 8.210 nan 0.000 0.413 165 E N 0.323 120.557 120.200 0.057 0.000 2.085 165 E HA -0.258 4.093 4.350 0.000 0.000 0.194 165 E C 2.347 178.969 176.600 0.037 0.000 0.994 165 E CA 1.142 57.565 56.400 0.038 0.000 0.801 165 E CB -0.231 29.484 29.700 0.025 0.000 0.743 165 E HN 0.402 nan 8.360 nan 0.000 0.453 166 R N 0.894 121.420 120.500 0.044 0.000 2.062 166 R HA -0.144 4.196 4.340 0.000 0.000 0.231 166 R C 1.403 177.727 176.300 0.040 0.000 1.136 166 R CA 1.751 57.874 56.100 0.039 0.000 0.948 166 R CB 0.012 30.337 30.300 0.043 0.000 0.845 166 R HN 0.050 nan 8.270 nan 0.000 0.430 167 D N -0.682 119.755 120.400 0.063 0.000 2.350 167 D HA -0.086 4.554 4.640 0.000 0.000 0.216 167 D C 1.255 177.558 176.300 0.005 0.000 0.968 167 D CA 1.434 55.457 54.000 0.039 0.000 0.894 167 D CB 0.182 41.033 40.800 0.086 0.000 0.909 167 D HN 0.436 nan 8.370 nan 0.000 0.520 168 T N -3.429 111.142 114.554 0.028 0.000 3.092 168 T HA 0.067 4.417 4.350 0.000 0.000 0.258 168 T C 1.264 175.976 174.700 0.020 0.000 1.031 168 T CA -0.248 61.867 62.100 0.025 0.000 0.925 168 T CB 0.416 69.312 68.868 0.047 0.000 1.036 168 T HN -0.187 nan 8.240 nan 0.000 0.544 169 D N 2.028 122.435 120.400 0.012 0.000 2.149 169 D HA -0.082 4.558 4.640 0.000 0.000 0.198 169 D C 0.931 177.230 176.300 -0.002 0.000 0.990 169 D CA 1.095 55.096 54.000 0.002 0.000 0.839 169 D CB 0.299 41.102 40.800 0.005 0.000 0.948 169 D HN 0.485 nan 8.370 nan 0.000 0.460 170 R N -0.276 120.229 120.500 0.007 0.000 2.855 170 R HA 0.300 4.640 4.340 0.000 0.000 0.266 170 R C -1.111 175.199 176.300 0.017 0.000 1.034 170 R CA -0.934 55.175 56.100 0.015 0.000 0.944 170 R CB 0.630 30.943 30.300 0.021 0.000 1.219 170 R HN -0.092 nan 8.270 nan 0.000 0.474 171 D N 1.786 122.205 120.400 0.031 0.000 2.570 171 D HA -0.067 4.574 4.640 0.000 0.000 0.243 171 D C -0.296 175.917 176.300 -0.146 0.000 1.171 171 D CA 0.963 54.916 54.000 -0.077 0.000 0.879 171 D CB 0.091 40.873 40.800 -0.031 0.000 1.143 171 D HN 0.367 nan 8.370 nan 0.000 0.511 172 N N 3.111 121.646 118.700 -0.274 0.000 2.707 172 N HA 0.164 4.904 4.740 0.000 0.000 0.235 172 N C -0.943 174.384 175.510 -0.305 0.000 1.028 172 N CA -0.594 52.333 53.050 -0.205 0.000 0.906 172 N CB 0.306 38.688 38.487 -0.175 0.000 1.131 172 N HN 0.069 nan 8.380 nan 0.000 0.509 173 F N 2.294 122.203 119.950 -0.069 0.000 2.427 173 F HA 0.343 4.869 4.527 -0.000 0.000 0.352 173 F C 0.653 176.408 175.800 -0.076 0.000 1.100 173 F CA -0.121 57.838 58.000 -0.067 0.000 1.191 173 F CB 1.021 39.994 39.000 -0.045 0.000 1.128 173 F HN 0.131 nan 8.300 nan 0.000 0.533 174 K N 1.635 122.084 120.400 0.081 0.000 2.422 174 K HA 0.462 4.782 4.320 0.000 0.000 0.251 174 K C -0.540 176.086 176.600 0.043 0.000 0.933 174 K CA -0.924 55.375 56.287 0.021 0.000 0.798 174 K CB 2.144 34.606 32.500 -0.063 0.000 1.238 174 K HN 0.678 nan 8.250 nan 0.000 0.428 175 S N 0.574 116.294 115.700 0.033 0.000 2.655 175 S HA 0.282 4.752 4.470 0.000 0.000 0.265 175 S C 1.256 175.873 174.600 0.028 0.000 1.240 175 S CA -0.140 58.078 58.200 0.031 0.000 0.986 175 S CB 1.371 64.585 63.200 0.023 0.000 0.985 175 S HN 0.697 nan 8.310 nan 0.000 0.562 176 A N 0.678 123.515 122.820 0.028 0.000 1.933 176 A HA -0.060 4.261 4.320 0.000 0.000 0.218 176 A C 1.975 179.577 177.584 0.031 0.000 1.175 176 A CA 1.780 53.835 52.037 0.030 0.000 0.628 176 A CB -1.217 17.801 19.000 0.030 0.000 0.814 176 A HN 0.881 nan 8.150 nan 0.000 0.444 177 E N 0.434 120.651 120.200 0.028 0.000 2.051 177 E HA -0.169 4.182 4.350 0.000 0.000 0.192 177 E C 1.881 178.503 176.600 0.036 0.000 0.991 177 E CA 1.636 58.053 56.400 0.029 0.000 0.799 177 E CB -0.348 29.367 29.700 0.024 0.000 0.748 177 E HN 0.775 nan 8.360 nan 0.000 0.449 178 E N 0.330 120.550 120.200 0.034 0.000 2.150 178 E HA -0.108 4.242 4.350 0.000 0.000 0.193 178 E C 2.022 178.657 176.600 0.058 0.000 0.985 178 E CA 0.857 57.281 56.400 0.039 0.000 0.814 178 E CB -0.149 29.559 29.700 0.013 0.000 0.752 178 E HN 0.278 nan 8.360 nan 0.000 0.466 179 A N 1.255 124.102 122.820 0.045 0.000 1.930 179 A HA -0.151 4.170 4.320 0.000 0.000 0.217 179 A C 2.156 179.793 177.584 0.089 0.000 1.175 179 A CA 0.895 52.971 52.037 0.064 0.000 0.627 179 A CB -0.441 18.583 19.000 0.039 0.000 0.815 179 A HN 0.213 nan 8.150 nan 0.000 0.443 180 L N 0.301 121.559 121.223 0.059 0.000 2.017 180 L HA -0.142 4.198 4.340 0.000 0.000 0.208 180 L C 2.235 179.137 176.870 0.053 0.000 1.073 180 L CA 2.365 57.230 54.840 0.042 0.000 0.745 180 L CB -0.620 41.456 42.059 0.028 0.000 0.894 180 L HN 0.445 nan 8.230 nan 0.000 0.432 181 E N -1.313 118.930 120.200 0.071 0.000 2.153 181 E HA -0.273 4.077 4.350 0.000 0.000 0.194 181 E C 2.057 178.721 176.600 0.108 0.000 0.988 181 E CA 1.317 57.762 56.400 0.074 0.000 0.811 181 E CB -0.541 29.206 29.700 0.079 0.000 0.746 181 E HN 0.602 nan 8.360 nan 0.000 0.466 182 Y N 0.731 121.028 120.300 -0.006 0.000 2.475 182 Y HA 0.098 4.649 4.550 0.001 0.000 0.289 182 Y C 1.546 177.438 175.900 -0.013 0.000 1.121 182 Y CA 1.228 59.324 58.100 -0.007 0.000 1.257 182 Y CB 0.375 38.832 38.460 -0.005 0.000 1.026 182 Y HN 0.187 nan 8.280 nan 0.000 0.555 183 G N -0.534 108.292 108.800 0.042 0.000 2.144 183 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 183 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 183 G C 0.848 175.753 174.900 0.008 0.000 0.988 183 G CA 0.366 45.450 45.100 -0.026 0.000 0.659 183 G HN 0.394 nan 8.290 nan 0.000 0.522 184 L N 0.007 121.277 121.223 0.078 0.000 2.209 184 L HA 0.392 4.732 4.340 0.000 0.000 0.207 184 L C 1.731 178.605 176.870 0.007 0.000 1.094 184 L CA 1.366 56.241 54.840 0.060 0.000 0.790 184 L CB -0.140 41.979 42.059 0.100 0.000 0.932 184 L HN 0.624 nan 8.230 nan 0.000 0.447 185 I N -5.705 114.866 120.570 0.001 0.000 3.108 185 I HA 0.372 4.543 4.170 0.000 0.000 0.312 185 I C -0.355 175.723 176.117 -0.067 0.000 1.095 185 I CA -0.778 60.498 61.300 -0.040 0.000 1.000 185 I CB 1.935 39.925 38.000 -0.016 0.000 1.229 185 I HN -0.207 nan 8.210 nan 0.000 0.454 186 D N 0.770 121.088 120.400 -0.136 0.000 2.422 186 D HA 0.160 4.800 4.640 0.000 0.000 0.218 186 D C 0.019 176.253 176.300 -0.110 0.000 1.047 186 D CA 0.720 54.639 54.000 -0.136 0.000 0.885 186 D CB 1.104 41.786 40.800 -0.197 0.000 1.035 186 D HN 0.484 nan 8.370 nan 0.000 0.502 187 K N 0.611 120.940 120.400 -0.119 0.000 2.546 187 K HA 0.406 4.727 4.320 0.000 0.000 0.264 187 K C -1.750 174.909 176.600 0.098 0.000 0.937 187 K CA -0.540 55.748 56.287 0.001 0.000 0.833 187 K CB 2.222 34.748 32.500 0.043 0.000 1.378 187 K HN -0.214 nan 8.250 nan 0.000 0.432 188 I N 5.073 125.700 120.570 0.096 0.000 2.321 188 I HA 0.240 4.411 4.170 0.000 0.000 0.291 188 I C -0.097 176.079 176.117 0.098 0.000 0.998 188 I CA -0.904 60.452 61.300 0.094 0.000 1.227 188 I CB 1.137 39.168 38.000 0.053 0.000 1.368 188 I HN 0.422 nan 8.210 nan 0.000 0.466 189 L N 6.589 127.867 121.223 0.092 0.000 2.410 189 L HA 0.191 4.531 4.340 0.000 0.000 0.273 189 L C 1.178 178.053 176.870 0.010 0.000 1.152 189 L CA 0.158 55.017 54.840 0.031 0.000 0.855 189 L CB 0.780 42.816 42.059 -0.038 0.000 1.129 189 L HN 0.780 nan 8.230 nan 0.000 0.463 190 T N -1.547 113.010 114.554 0.005 0.000 3.447 190 T HA 0.447 4.798 4.350 0.000 0.000 0.218 190 T C 0.449 175.144 174.700 -0.008 0.000 0.972 190 T CA 0.457 62.557 62.100 0.001 0.000 1.264 190 T CB 0.234 69.107 68.868 0.009 0.000 1.284 190 T HN 0.740 nan 8.240 nan 0.000 0.361 191 H N 0.000 119.067 119.070 -0.006 0.000 2.539 191 H HA 0.000 4.556 4.556 0.000 0.000 0.296 191 H CA 0.000 56.043 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