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_J DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKDR IIMLGSAIDD NVANSIVSQL LFLAAEDPEK EISLYINSPG DATA SEQUENCE GSITAGMAIY DTMQFIKPKV STICIGMAAS MGAFLLAAGE KGKRYALPNS DATA SEQUENCE EVMIHQPLGG AQGQATEIEI AAKRILLLRD KLNKVLAERT GQPLEVIERD DATA SEQUENCE TDRDNFKSAE EALEYGLIDK ILTH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.282 176.300 -0.030 0.000 2.045 18 D CA 0.000 54.004 54.000 0.006 0.000 0.868 18 D CB 0.000 40.831 40.800 0.051 0.000 0.688 19 I N 3.494 123.995 120.570 -0.115 0.000 2.286 19 I HA -0.140 4.031 4.170 0.001 0.000 0.248 19 I C 1.094 177.078 176.117 -0.222 0.000 1.115 19 I CA 1.703 62.873 61.300 -0.218 0.000 1.392 19 I CB -0.293 37.485 38.000 -0.371 0.000 1.065 19 I HN 0.579 nan 8.210 nan 0.000 0.418 20 Y N -0.547 119.759 120.300 0.010 0.000 2.263 20 Y HA -0.130 4.421 4.550 0.001 0.000 0.292 20 Y C 2.968 178.867 175.900 -0.002 0.000 1.130 20 Y CA 1.528 59.631 58.100 0.006 0.000 1.179 20 Y CB -1.275 37.189 38.460 0.007 0.000 0.998 20 Y HN 0.174 nan 8.280 nan 0.000 0.532 21 S N -0.075 115.706 115.700 0.135 0.000 2.419 21 S HA -0.228 4.243 4.470 0.001 0.000 0.233 21 S C 2.252 176.882 174.600 0.049 0.000 1.016 21 S CA 1.372 59.615 58.200 0.073 0.000 0.974 21 S CB -0.180 63.047 63.200 0.046 0.000 0.786 21 S HN 0.338 nan 8.310 nan 0.000 0.492 22 R N 1.100 121.617 120.500 0.028 0.000 2.090 22 R HA 0.181 4.521 4.340 0.001 0.000 0.228 22 R C 2.109 178.419 176.300 0.017 0.000 1.110 22 R CA 1.424 57.532 56.100 0.012 0.000 0.973 22 R CB -0.858 29.434 30.300 -0.013 0.000 0.869 22 R HN 0.482 nan 8.270 nan 0.000 0.440 23 L N 0.016 121.252 121.223 0.022 0.000 2.093 23 L HA -0.112 4.229 4.340 0.001 0.000 0.208 23 L C 2.135 179.009 176.870 0.007 0.000 1.085 23 L CA 0.670 55.516 54.840 0.009 0.000 0.755 23 L CB -0.531 41.544 42.059 0.027 0.000 0.904 23 L HN 0.221 nan 8.230 nan 0.000 0.435 24 L N 0.189 121.438 121.223 0.042 0.000 2.083 24 L HA -0.175 4.165 4.340 0.001 0.000 0.209 24 L C 2.346 179.260 176.870 0.073 0.000 1.083 24 L CA 1.712 56.587 54.840 0.059 0.000 0.752 24 L CB -0.438 41.668 42.059 0.078 0.000 0.899 24 L HN -0.007 nan 8.230 nan 0.000 0.433 25 K N -0.147 120.291 120.400 0.062 0.000 2.280 25 K HA -0.085 4.235 4.320 0.001 0.000 0.202 25 K C 1.043 177.663 176.600 0.034 0.000 1.047 25 K CA 1.151 57.474 56.287 0.061 0.000 0.942 25 K CB -0.223 32.304 32.500 0.045 0.000 0.739 25 K HN 0.392 nan 8.250 nan 0.000 0.457 26 D N 0.110 120.519 120.400 0.015 0.000 2.525 26 D HA 0.121 4.761 4.640 0.001 0.000 0.229 26 D C -0.699 175.590 176.300 -0.019 0.000 1.202 26 D CA -0.011 53.987 54.000 -0.002 0.000 0.828 26 D CB 0.337 41.133 40.800 -0.006 0.000 1.008 26 D HN 0.069 nan 8.370 nan 0.000 0.493 27 R N 0.265 120.759 120.500 -0.009 0.000 3.423 27 R HA -0.156 4.184 4.340 0.001 0.000 0.271 27 R C -0.348 175.911 176.300 -0.069 0.000 1.093 27 R CA 0.569 56.657 56.100 -0.020 0.000 0.730 27 R CB -2.043 28.244 30.300 -0.022 0.000 1.190 27 R HN 0.312 nan 8.270 nan 0.000 0.437 28 I N 1.371 121.879 120.570 -0.105 0.000 2.410 28 I HA 0.393 4.564 4.170 0.001 0.000 0.286 28 I C 0.392 176.407 176.117 -0.169 0.000 1.009 28 I CA -0.804 60.345 61.300 -0.251 0.000 1.111 28 I CB 1.607 39.362 38.000 -0.409 0.000 1.262 28 I HN 0.038 nan 8.210 nan 0.000 0.443 29 I N 6.212 126.692 120.570 -0.149 0.000 2.377 29 I HA 0.372 4.543 4.170 0.001 0.000 0.293 29 I C -0.149 175.943 176.117 -0.041 0.000 0.987 29 I CA -0.566 60.701 61.300 -0.055 0.000 1.185 29 I CB 1.664 39.658 38.000 -0.009 0.000 1.341 29 I HN 0.407 nan 8.210 nan 0.000 0.455 30 M N 6.939 126.539 119.600 -0.000 0.000 2.066 30 M HA 0.283 4.764 4.480 0.001 0.000 0.340 30 M C -1.042 175.257 176.300 -0.001 0.000 1.053 30 M CA -0.850 54.478 55.300 0.046 0.000 0.983 30 M CB 1.264 33.906 32.600 0.069 0.000 1.520 30 M HN 0.319 nan 8.290 nan 0.000 0.428 31 L N 5.058 126.312 121.223 0.051 0.000 2.360 31 L HA 0.558 4.898 4.340 0.001 0.000 0.265 31 L C 0.392 177.285 176.870 0.038 0.000 1.066 31 L CA 0.308 55.167 54.840 0.031 0.000 0.929 31 L CB 0.494 42.589 42.059 0.059 0.000 1.306 31 L HN 0.759 nan 8.230 nan 0.000 0.434 32 G N 2.035 110.835 108.800 -0.001 0.000 4.547 32 G HA2 0.459 4.420 3.960 0.001 0.000 0.301 32 G HA3 0.459 4.420 3.960 0.001 0.000 0.301 32 G C -0.308 174.592 174.900 0.000 0.000 1.240 32 G CA 0.461 45.571 45.100 0.016 0.000 0.970 32 G HN 0.709 nan 8.290 nan 0.000 0.574 33 S N -1.349 114.350 115.700 -0.000 0.000 2.615 33 S HA 0.788 5.258 4.470 0.001 0.000 0.269 33 S C -0.038 174.569 174.600 0.010 0.000 1.161 33 S CA -0.215 57.985 58.200 0.000 0.000 0.817 33 S CB 1.301 64.489 63.200 -0.019 0.000 1.131 33 S HN 1.083 nan 8.310 nan 0.000 0.467 34 A N 0.848 123.676 122.820 0.013 0.000 2.492 34 A HA 0.502 4.823 4.320 0.001 0.000 0.236 34 A C 0.191 177.783 177.584 0.015 0.000 1.078 34 A CA -0.300 51.748 52.037 0.018 0.000 0.773 34 A CB -0.606 18.405 19.000 0.017 0.000 1.023 34 A HN 0.790 nan 8.150 nan 0.000 0.504 35 I N 2.417 122.999 120.570 0.020 0.000 2.301 35 I HA 0.258 4.428 4.170 0.001 0.000 0.292 35 I C -0.429 175.696 176.117 0.014 0.000 1.046 35 I CA -0.370 60.942 61.300 0.020 0.000 1.282 35 I CB 0.560 38.579 38.000 0.031 0.000 1.409 35 I HN 0.804 nan 8.210 nan 0.000 0.484 36 D N 3.639 124.044 120.400 0.008 0.000 2.533 36 D HA 0.202 4.842 4.640 0.001 0.000 0.247 36 D C 0.290 176.592 176.300 0.004 0.000 1.056 36 D CA -0.666 53.337 54.000 0.004 0.000 1.054 36 D CB 0.932 41.733 40.800 0.001 0.000 1.400 36 D HN 0.193 nan 8.370 nan 0.000 0.533 37 D N -0.371 120.030 120.400 0.001 0.000 2.158 37 D HA -0.166 4.474 4.640 0.001 0.000 0.197 37 D C 1.345 177.644 176.300 -0.001 0.000 0.995 37 D CA 1.079 55.079 54.000 0.001 0.000 0.846 37 D CB -0.037 40.762 40.800 -0.002 0.000 0.941 37 D HN 0.331 nan 8.370 nan 0.000 0.456 38 N N 0.116 118.813 118.700 -0.005 0.000 2.039 38 N HA -0.106 4.634 4.740 0.001 0.000 0.193 38 N C 2.090 177.594 175.510 -0.010 0.000 1.044 38 N CA 0.642 53.687 53.050 -0.009 0.000 0.847 38 N CB -0.515 37.965 38.487 -0.011 0.000 1.030 38 N HN 0.070 nan 8.380 nan 0.000 0.422 39 V N 1.947 121.855 119.914 -0.009 0.000 2.287 39 V HA -0.252 3.869 4.120 0.001 0.000 0.248 39 V C 2.473 178.567 176.094 0.000 0.000 1.053 39 V CA 1.957 64.251 62.300 -0.010 0.000 1.027 39 V CB -1.057 30.762 31.823 -0.007 0.000 0.646 39 V HN 0.317 nan 8.190 nan 0.000 0.447 40 A N 0.487 123.313 122.820 0.009 0.000 1.883 40 A HA -0.254 4.066 4.320 0.001 0.000 0.217 40 A C 2.060 179.653 177.584 0.015 0.000 1.186 40 A CA 2.173 54.222 52.037 0.020 0.000 0.624 40 A CB -0.726 18.288 19.000 0.024 0.000 0.822 40 A HN 0.608 nan 8.150 nan 0.000 0.444 41 N N -0.097 118.607 118.700 0.005 0.000 2.166 41 N HA -0.116 4.625 4.740 0.001 0.000 0.186 41 N C 2.013 177.522 175.510 -0.002 0.000 1.019 41 N CA 1.459 54.509 53.050 0.001 0.000 0.856 41 N CB -0.511 37.972 38.487 -0.006 0.000 0.993 41 N HN 0.502 nan 8.380 nan 0.000 0.426 42 S N 0.709 116.404 115.700 -0.007 0.000 2.345 42 S HA 0.001 4.472 4.470 0.001 0.000 0.220 42 S C 1.912 176.511 174.600 -0.002 0.000 1.031 42 S CA 0.512 58.703 58.200 -0.015 0.000 0.996 42 S CB -0.085 63.099 63.200 -0.027 0.000 0.882 42 S HN 0.086 nan 8.310 nan 0.000 0.445 43 I N 1.756 122.330 120.570 0.007 0.000 2.163 43 I HA -0.112 4.059 4.170 0.001 0.000 0.243 43 I C 2.456 178.594 176.117 0.036 0.000 1.085 43 I CA 1.065 62.378 61.300 0.022 0.000 1.347 43 I CB -1.666 36.353 38.000 0.032 0.000 1.044 43 I HN 0.209 nan 8.210 nan 0.000 0.408 44 V N 0.732 120.666 119.914 0.033 0.000 2.287 44 V HA -0.271 3.850 4.120 0.001 0.000 0.248 44 V C 2.661 178.781 176.094 0.043 0.000 1.053 44 V CA 2.089 64.410 62.300 0.036 0.000 1.027 44 V CB -0.701 31.136 31.823 0.022 0.000 0.646 44 V HN 0.380 nan 8.190 nan 0.000 0.447 45 S N -0.734 114.985 115.700 0.033 0.000 2.356 45 S HA -0.285 4.186 4.470 0.001 0.000 0.223 45 S C 1.982 176.637 174.600 0.092 0.000 1.032 45 S CA 1.698 59.923 58.200 0.043 0.000 1.005 45 S CB -0.339 62.864 63.200 0.005 0.000 0.867 45 S HN 0.668 nan 8.310 nan 0.000 0.449 46 Q N 0.514 120.359 119.800 0.075 0.000 2.084 46 Q HA -0.039 4.302 4.340 0.001 0.000 0.202 46 Q C 2.220 178.322 176.000 0.170 0.000 0.978 46 Q CA 1.086 56.967 55.803 0.129 0.000 0.844 46 Q CB -0.370 28.410 28.738 0.071 0.000 0.898 46 Q HN 0.469 nan 8.270 nan 0.000 0.426 47 L N 0.223 121.511 121.223 0.109 0.000 2.017 47 L HA -0.212 4.129 4.340 0.001 0.000 0.208 47 L C 2.288 179.220 176.870 0.104 0.000 1.073 47 L CA 1.008 55.903 54.840 0.091 0.000 0.745 47 L CB -0.375 41.727 42.059 0.073 0.000 0.894 47 L HN 0.271 nan 8.230 nan 0.000 0.432 48 L N -1.559 119.735 121.223 0.118 0.000 2.093 48 L HA -0.232 4.109 4.340 0.001 0.000 0.208 48 L C 2.537 179.488 176.870 0.135 0.000 1.085 48 L CA 1.057 55.969 54.840 0.121 0.000 0.755 48 L CB -0.561 41.558 42.059 0.100 0.000 0.904 48 L HN 0.177 nan 8.230 nan 0.000 0.435 49 F N 1.055 121.018 119.950 0.021 0.000 2.051 49 F HA -0.219 4.309 4.527 0.001 0.000 0.296 49 F C 2.225 178.034 175.800 0.015 0.000 1.122 49 F CA 1.588 59.597 58.000 0.016 0.000 1.201 49 F CB -0.379 38.627 39.000 0.009 0.000 0.978 49 F HN -0.157 nan 8.300 nan 0.000 0.472 50 L N 0.068 121.249 121.223 -0.070 0.000 2.079 50 L HA -0.219 4.121 4.340 0.001 0.000 0.210 50 L C 2.745 179.522 176.870 -0.154 0.000 1.081 50 L CA 1.220 55.956 54.840 -0.174 0.000 0.752 50 L CB -1.294 40.761 42.059 -0.006 0.000 0.896 50 L HN 0.298 nan 8.230 nan 0.000 0.433 51 A N -0.107 122.673 122.820 -0.067 0.000 1.969 51 A HA -0.076 4.244 4.320 0.001 0.000 0.218 51 A C 2.525 180.065 177.584 -0.073 0.000 1.169 51 A CA 1.513 53.523 52.037 -0.044 0.000 0.635 51 A CB -0.503 18.508 19.000 0.017 0.000 0.810 51 A HN 0.396 nan 8.150 nan 0.000 0.445 52 A N -0.200 122.558 122.820 -0.103 0.000 1.897 52 A HA -0.115 4.205 4.320 0.001 0.000 0.215 52 A C 1.918 179.401 177.584 -0.169 0.000 1.181 52 A CA 1.482 53.455 52.037 -0.107 0.000 0.620 52 A CB -0.442 18.507 19.000 -0.084 0.000 0.821 52 A HN 0.595 nan 8.150 nan 0.000 0.443 53 E N -1.046 118.974 120.200 -0.301 0.000 2.106 53 E HA -0.116 4.235 4.350 0.001 0.000 0.192 53 E C -0.284 176.221 176.600 -0.159 0.000 0.984 53 E CA 1.078 57.312 56.400 -0.277 0.000 0.806 53 E CB 0.165 29.615 29.700 -0.417 0.000 0.750 53 E HN 0.480 nan 8.360 nan 0.000 0.458 54 D N -1.453 118.866 120.400 -0.136 0.000 2.318 54 D HA 0.044 4.685 4.640 0.001 0.000 0.233 54 D C -2.385 173.873 176.300 -0.071 0.000 1.348 54 D CA -1.399 52.549 54.000 -0.087 0.000 0.983 54 D CB 1.306 42.061 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 0.533 177.805 177.300 -0.047 0.000 1.225 55 P CA 0.454 63.522 63.100 -0.053 0.000 0.768 55 P CB 0.862 32.531 31.700 -0.052 0.000 1.020 56 E N 0.351 120.525 120.200 -0.042 0.000 2.207 56 E HA 0.102 4.453 4.350 0.001 0.000 0.197 56 E C 0.633 177.217 176.600 -0.028 0.000 0.914 56 E CA 0.340 56.719 56.400 -0.034 0.000 0.914 56 E CB -0.279 29.403 29.700 -0.030 0.000 0.893 56 E HN 0.312 nan 8.360 nan 0.000 0.479 57 K N 2.934 123.317 120.400 -0.029 0.000 2.484 57 K HA -0.005 4.315 4.320 0.001 0.000 0.280 57 K C 0.650 177.240 176.600 -0.017 0.000 1.013 57 K CA 0.143 56.417 56.287 -0.021 0.000 1.029 57 K CB 0.374 32.859 32.500 -0.025 0.000 0.902 57 K HN 0.218 nan 8.250 nan 0.000 0.481 58 E N 3.322 123.519 120.200 -0.005 0.000 2.409 58 E HA 0.153 4.504 4.350 0.001 0.000 0.257 58 E C -0.468 176.134 176.600 0.003 0.000 1.150 58 E CA -0.270 56.133 56.400 0.004 0.000 0.942 58 E CB 0.608 30.322 29.700 0.023 0.000 0.979 58 E HN 0.368 nan 8.360 nan 0.000 0.447 59 I N 0.981 121.556 120.570 0.009 0.000 2.646 59 I HA 0.227 4.397 4.170 0.001 0.000 0.299 59 I C -0.576 175.551 176.117 0.016 0.000 1.036 59 I CA -1.032 60.270 61.300 0.003 0.000 1.074 59 I CB 2.251 40.254 38.000 0.005 0.000 1.258 59 I HN 0.430 nan 8.210 nan 0.000 0.430 60 S N 5.142 120.830 115.700 -0.020 0.000 2.456 60 S HA 0.497 4.967 4.470 0.001 0.000 0.316 60 S C -0.752 173.811 174.600 -0.062 0.000 1.089 60 S CA -0.415 57.782 58.200 -0.005 0.000 1.101 60 S CB 1.335 64.513 63.200 -0.037 0.000 0.995 60 S HN 0.354 nan 8.310 nan 0.000 0.468 61 L N 5.615 126.883 121.223 0.076 0.000 2.283 61 L HA 0.484 4.824 4.340 0.001 0.000 0.281 61 L C -1.552 175.481 176.870 0.272 0.000 1.033 61 L CA -0.395 54.503 54.840 0.096 0.000 0.848 61 L CB -0.069 42.050 42.059 0.100 0.000 1.226 61 L HN 0.498 nan 8.230 nan 0.000 0.429 62 Y N 5.856 126.196 120.300 0.067 0.000 2.359 62 Y HA 0.407 4.957 4.550 0.000 0.000 0.334 62 Y C 0.336 176.273 175.900 0.062 0.000 1.058 62 Y CA -0.946 57.194 58.100 0.067 0.000 1.244 62 Y CB 0.581 39.083 38.460 0.070 0.000 1.187 62 Y HN 0.411 nan 8.280 nan 0.000 0.510 63 I N 3.643 124.336 120.570 0.205 0.000 2.406 63 I HA 0.292 4.462 4.170 0.001 0.000 0.290 63 I C -0.226 175.945 176.117 0.089 0.000 0.999 63 I CA -0.655 60.722 61.300 0.129 0.000 1.124 63 I CB 1.684 39.750 38.000 0.109 0.000 1.289 63 I HN 0.478 nan 8.210 nan 0.000 0.441 64 N N 3.866 122.613 118.700 0.079 0.000 2.732 64 N HA 0.205 4.945 4.740 0.001 0.000 0.235 64 N C -1.577 173.965 175.510 0.052 0.000 1.466 64 N CA -0.143 52.944 53.050 0.060 0.000 0.751 64 N CB 1.071 39.595 38.487 0.062 0.000 1.317 64 N HN 0.590 nan 8.380 nan 0.000 0.525 65 S N 1.204 116.933 115.700 0.048 0.000 2.549 65 S HA 0.658 5.128 4.470 0.001 0.000 0.280 65 S C -2.339 172.281 174.600 0.033 0.000 1.109 65 S CA -1.354 56.870 58.200 0.040 0.000 0.905 65 S CB 1.705 64.931 63.200 0.043 0.000 1.081 65 S HN 0.258 nan 8.310 nan 0.000 0.477 66 P HA 0.303 nan 4.420 nan 0.000 0.255 66 P C 0.857 178.164 177.300 0.013 0.000 1.248 66 P CA 0.817 63.931 63.100 0.024 0.000 0.807 66 P CB -0.070 31.651 31.700 0.036 0.000 1.150 67 G N -0.997 107.817 108.800 0.023 0.000 2.416 67 G HA2 0.272 4.232 3.960 0.001 0.000 0.203 67 G HA3 0.272 4.232 3.960 0.001 0.000 0.203 67 G C -0.195 174.724 174.900 0.032 0.000 1.227 67 G CA -0.270 44.847 45.100 0.028 0.000 1.041 67 G HN 0.598 nan 8.290 nan 0.000 0.546 68 G N -1.635 107.185 108.800 0.033 0.000 2.491 68 G HA2 0.576 4.536 3.960 0.001 0.000 0.183 68 G HA3 0.576 4.536 3.960 0.001 0.000 0.183 68 G C 0.277 175.184 174.900 0.011 0.000 1.221 68 G CA 0.993 46.107 45.100 0.023 0.000 0.996 68 G HN 2.314 nan 8.290 nan 0.000 0.474 69 S N -0.091 115.611 115.700 0.004 0.000 2.552 69 S HA 0.246 4.717 4.470 0.001 0.000 0.289 69 S C 1.798 176.385 174.600 -0.022 0.000 1.304 69 S CA 0.141 58.336 58.200 -0.009 0.000 1.063 69 S CB -0.005 63.191 63.200 -0.006 0.000 0.848 69 S HN 0.490 nan 8.310 nan 0.000 0.499 70 I N 3.876 124.419 120.570 -0.044 0.000 2.202 70 I HA -0.152 4.018 4.170 0.001 0.000 0.242 70 I C 2.707 178.785 176.117 -0.064 0.000 1.091 70 I CA 1.609 62.860 61.300 -0.082 0.000 1.368 70 I CB -0.808 37.130 38.000 -0.104 0.000 1.058 70 I HN 0.869 nan 8.210 nan 0.000 0.410 71 T N -0.871 113.660 114.554 -0.038 0.000 2.915 71 T HA -0.026 4.325 4.350 0.001 0.000 0.269 71 T C 1.897 176.599 174.700 0.004 0.000 1.071 71 T CA 0.910 62.999 62.100 -0.018 0.000 1.132 71 T CB -0.286 68.574 68.868 -0.013 0.000 0.878 71 T HN 0.331 nan 8.240 nan 0.000 0.479 72 A N 1.679 124.502 122.820 0.004 0.000 1.897 72 A HA 0.374 4.694 4.320 0.001 0.000 0.215 72 A C 2.696 180.306 177.584 0.043 0.000 1.181 72 A CA 1.276 53.325 52.037 0.020 0.000 0.620 72 A CB -1.444 17.565 19.000 0.015 0.000 0.821 72 A HN 0.580 nan 8.150 nan 0.000 0.443 73 G N -0.917 107.906 108.800 0.038 0.000 2.408 73 G HA2 -0.149 3.812 3.960 0.001 0.000 0.217 73 G HA3 -0.149 3.812 3.960 0.001 0.000 0.217 73 G C 1.446 176.432 174.900 0.143 0.000 1.150 73 G CA 1.146 46.296 45.100 0.083 0.000 0.776 73 G HN 0.321 nan 8.290 nan 0.000 0.542 74 M N 1.145 120.798 119.600 0.088 0.000 2.296 74 M HA 0.139 4.620 4.480 0.001 0.000 0.265 74 M C 2.898 179.313 176.300 0.192 0.000 1.064 74 M CA 0.885 56.284 55.300 0.165 0.000 1.109 74 M CB -1.006 31.634 32.600 0.066 0.000 1.396 74 M HN 0.319 nan 8.290 nan 0.000 0.430 75 A N 0.621 123.510 122.820 0.115 0.000 1.898 75 A HA -0.110 4.210 4.320 0.001 0.000 0.216 75 A C 2.241 179.887 177.584 0.104 0.000 1.181 75 A CA 1.235 53.323 52.037 0.085 0.000 0.620 75 A CB -0.689 18.340 19.000 0.048 0.000 0.819 75 A HN 0.434 nan 8.150 nan 0.000 0.442 76 I N -2.053 118.593 120.570 0.127 0.000 2.202 76 I HA -0.242 3.928 4.170 0.001 0.000 0.242 76 I C 2.489 178.707 176.117 0.169 0.000 1.091 76 I CA 1.757 63.135 61.300 0.130 0.000 1.368 76 I CB -0.498 37.584 38.000 0.135 0.000 1.058 76 I HN 0.529 nan 8.210 nan 0.000 0.410 77 Y N 2.198 122.572 120.300 0.124 0.000 2.097 77 Y HA -0.341 4.210 4.550 0.001 0.000 0.282 77 Y C 2.231 178.202 175.900 0.119 0.000 1.152 77 Y CA 1.944 60.131 58.100 0.146 0.000 1.136 77 Y CB -0.434 38.183 38.460 0.262 0.000 0.975 77 Y HN 0.180 nan 8.280 nan 0.000 0.498 78 D N -0.829 119.641 120.400 0.118 0.000 2.149 78 D HA -0.160 4.481 4.640 0.001 0.000 0.198 78 D C 2.105 178.409 176.300 0.006 0.000 0.990 78 D CA 1.978 55.991 54.000 0.021 0.000 0.839 78 D CB -0.380 40.484 40.800 0.107 0.000 0.948 78 D HN 0.424 nan 8.370 nan 0.000 0.460 79 T N 0.374 114.949 114.554 0.034 0.000 2.857 79 T HA -0.048 4.303 4.350 0.001 0.000 0.266 79 T C 2.122 176.859 174.700 0.062 0.000 1.048 79 T CA 0.657 62.798 62.100 0.068 0.000 1.139 79 T CB -0.066 68.834 68.868 0.054 0.000 0.874 79 T HN 0.139 nan 8.240 nan 0.000 0.455 80 M N 0.866 120.459 119.600 -0.011 0.000 2.149 80 M HA -0.130 4.351 4.480 0.001 0.000 0.261 80 M C 2.531 178.779 176.300 -0.087 0.000 1.064 80 M CA 1.348 56.622 55.300 -0.043 0.000 1.102 80 M CB -0.281 32.280 32.600 -0.066 0.000 1.369 80 M HN 0.086 nan 8.290 nan 0.000 0.408 81 Q N -0.703 118.996 119.800 -0.169 0.000 2.137 81 Q HA -0.066 4.274 4.340 0.001 0.000 0.198 81 Q C 1.942 177.915 176.000 -0.046 0.000 0.960 81 Q CA 1.375 57.083 55.803 -0.158 0.000 0.847 81 Q CB -0.655 27.927 28.738 -0.261 0.000 0.915 81 Q HN 0.512 nan 8.270 nan 0.000 0.448 82 F N 2.307 122.200 119.950 -0.096 0.000 2.075 82 F HA -0.081 4.447 4.527 0.001 0.000 0.297 82 F C 1.282 177.056 175.800 -0.043 0.000 1.113 82 F CA 0.386 58.353 58.000 -0.055 0.000 1.218 82 F CB -0.119 38.859 39.000 -0.036 0.000 0.984 82 F HN 0.013 nan 8.300 nan 0.000 0.472 83 I N -0.417 120.169 120.570 0.026 0.000 2.836 83 I HA 0.066 4.237 4.170 0.001 0.000 0.285 83 I C 1.149 177.180 176.117 -0.142 0.000 1.174 83 I CA -0.658 60.604 61.300 -0.063 0.000 1.405 83 I CB 0.735 38.770 38.000 0.059 0.000 1.385 83 I HN -0.055 nan 8.210 nan 0.000 0.594 84 K N 3.373 123.686 120.400 -0.144 0.000 2.031 84 K HA 0.150 4.471 4.320 0.001 0.000 0.205 84 K C -1.691 174.865 176.600 -0.074 0.000 1.049 84 K CA 0.839 57.053 56.287 -0.121 0.000 0.939 84 K CB -1.774 30.660 32.500 -0.111 0.000 0.717 84 K HN 0.582 nan 8.250 nan 0.000 0.438 85 P HA -0.046 nan 4.420 nan 0.000 0.265 85 P C -0.848 176.436 177.300 -0.028 0.000 1.187 85 P CA 0.440 63.520 63.100 -0.034 0.000 0.766 85 P CB 0.433 32.117 31.700 -0.026 0.000 0.820 86 K N 1.419 121.809 120.400 -0.018 0.000 2.276 86 K HA 0.312 4.632 4.320 0.001 0.000 0.283 86 K C -0.614 175.991 176.600 0.008 0.000 1.044 86 K CA -0.597 55.684 56.287 -0.010 0.000 0.944 86 K CB 0.665 33.163 32.500 -0.003 0.000 1.012 86 K HN 0.165 nan 8.250 nan 0.000 0.472 87 V N 3.364 123.284 119.914 0.010 0.000 2.350 87 V HA 0.105 4.225 4.120 0.001 0.000 0.276 87 V C 0.034 176.162 176.094 0.056 0.000 1.028 87 V CA -0.654 61.665 62.300 0.031 0.000 0.860 87 V CB 0.981 32.819 31.823 0.024 0.000 0.990 87 V HN 0.884 nan 8.190 nan 0.000 0.453 88 S N 3.283 119.041 115.700 0.097 0.000 2.585 88 S HA 0.761 5.231 4.470 0.001 0.000 0.277 88 S C 0.017 174.732 174.600 0.190 0.000 1.241 88 S CA -0.563 57.733 58.200 0.160 0.000 1.041 88 S CB 1.650 65.006 63.200 0.261 0.000 0.987 88 S HN 0.869 nan 8.310 nan 0.000 0.512 89 T N -0.613 114.065 114.554 0.207 0.000 2.841 89 T HA 0.726 5.076 4.350 0.001 0.000 0.283 89 T C -0.810 174.057 174.700 0.278 0.000 1.000 89 T CA -0.738 61.489 62.100 0.212 0.000 0.977 89 T CB 0.578 69.522 68.868 0.127 0.000 0.979 89 T HN 0.452 nan 8.240 nan 0.000 0.446 90 I N 2.315 123.039 120.570 0.257 0.000 2.439 90 I HA 0.372 4.543 4.170 0.001 0.000 0.285 90 I C 0.083 176.245 176.117 0.074 0.000 1.021 90 I CA -0.683 60.710 61.300 0.154 0.000 1.091 90 I CB 1.593 39.556 38.000 -0.062 0.000 1.242 90 I HN 0.975 nan 8.210 nan 0.000 0.439 91 C N 8.104 127.442 119.300 0.064 0.000 2.373 91 C HA 0.615 5.075 4.460 0.001 0.000 0.354 91 C C 0.054 175.046 174.990 0.003 0.000 1.249 91 C CA -0.522 58.522 59.018 0.042 0.000 1.784 91 C CB -1.031 26.737 27.740 0.048 0.000 2.408 91 C HN 0.780 nan 8.230 nan 0.000 0.542 92 I N 7.875 128.440 120.570 -0.008 0.000 2.410 92 I HA 0.605 4.775 4.170 0.001 0.000 0.286 92 I C 0.790 176.911 176.117 0.006 0.000 1.009 92 I CA 1.253 62.536 61.300 -0.029 0.000 1.111 92 I CB 1.038 38.991 38.000 -0.078 0.000 1.262 92 I HN 1.042 nan 8.210 nan 0.000 0.443 93 G N 7.010 115.815 108.800 0.008 0.000 3.594 93 G HA2 -0.290 3.670 3.960 0.001 0.000 0.285 93 G HA3 -0.290 3.670 3.960 0.001 0.000 0.285 93 G C -0.371 174.547 174.900 0.031 0.000 1.551 93 G CA 0.443 45.555 45.100 0.020 0.000 1.061 93 G HN 0.744 nan 8.290 nan 0.000 0.624 94 M N 1.151 120.775 119.600 0.040 0.000 2.386 94 M HA 0.851 5.332 4.480 0.001 0.000 0.293 94 M C -0.736 175.591 176.300 0.045 0.000 1.120 94 M CA -0.066 55.265 55.300 0.051 0.000 0.909 94 M CB 2.151 34.788 32.600 0.063 0.000 1.661 94 M HN 2.016 nan 8.290 nan 0.000 0.452 95 A N 3.730 126.573 122.820 0.038 0.000 2.646 95 A HA 0.903 5.223 4.320 0.001 0.000 0.312 95 A C -0.997 176.582 177.584 -0.009 0.000 1.245 95 A CA -0.171 51.882 52.037 0.027 0.000 0.755 95 A CB 0.052 19.074 19.000 0.035 0.000 1.132 95 A HN 1.195 nan 8.150 nan 0.000 0.458 96 A N 1.350 124.152 122.820 -0.030 0.000 2.337 96 A HA 0.910 5.230 4.320 0.001 0.000 0.331 96 A C 0.836 178.334 177.584 -0.144 0.000 1.137 96 A CA 0.358 52.318 52.037 -0.128 0.000 0.807 96 A CB 0.890 19.812 19.000 -0.130 0.000 1.250 96 A HN 2.133 nan 8.150 nan 0.000 0.468 97 S N -0.725 114.793 115.700 -0.302 0.000 4.054 97 S HA -0.303 4.167 4.470 0.001 0.000 0.618 97 S C 1.467 176.066 174.600 -0.003 0.000 2.026 97 S CA 1.998 60.074 58.200 -0.207 0.000 4.205 97 S CB -1.158 61.995 63.200 -0.077 0.000 0.233 97 S HN 1.504 nan 8.310 nan 0.000 0.612 98 M N 2.079 121.701 119.600 0.037 0.000 2.446 98 M HA 0.086 4.567 4.480 0.001 0.000 0.263 98 M C 1.799 178.188 176.300 0.148 0.000 1.066 98 M CA 2.323 57.672 55.300 0.082 0.000 1.087 98 M CB -1.103 31.511 32.600 0.024 0.000 1.406 98 M HN 0.583 nan 8.290 nan 0.000 0.459 99 G N -1.223 107.628 108.800 0.085 0.000 2.403 99 G HA2 -0.043 3.918 3.960 0.001 0.000 0.216 99 G HA3 -0.043 3.918 3.960 0.001 0.000 0.216 99 G C 1.536 176.490 174.900 0.090 0.000 1.154 99 G CA 0.708 45.860 45.100 0.086 0.000 0.784 99 G HN 0.590 nan 8.290 nan 0.000 0.538 100 A N 0.390 123.249 122.820 0.066 0.000 1.930 100 A HA 0.113 4.434 4.320 0.001 0.000 0.217 100 A C 2.121 179.763 177.584 0.096 0.000 1.175 100 A CA 1.376 53.444 52.037 0.052 0.000 0.627 100 A CB -0.522 18.479 19.000 0.001 0.000 0.815 100 A HN 0.358 nan 8.150 nan 0.000 0.443 101 F N 0.715 120.659 119.950 -0.010 0.000 2.095 101 F HA -0.161 4.366 4.527 0.001 0.000 0.298 101 F C 1.905 177.722 175.800 0.028 0.000 1.104 101 F CA 1.826 59.819 58.000 -0.011 0.000 1.232 101 F CB -0.256 38.719 39.000 -0.043 0.000 0.987 101 F HN 0.141 nan 8.300 nan 0.000 0.475 102 L N -0.505 120.825 121.223 0.180 0.000 2.083 102 L HA -0.198 4.143 4.340 0.001 0.000 0.209 102 L C 2.390 179.289 176.870 0.048 0.000 1.083 102 L CA 0.805 55.722 54.840 0.129 0.000 0.752 102 L CB -0.804 41.365 42.059 0.183 0.000 0.899 102 L HN 0.286 nan 8.230 nan 0.000 0.433 103 L N 0.439 121.688 121.223 0.044 0.000 2.017 103 L HA -0.142 4.199 4.340 0.001 0.000 0.208 103 L C 2.608 179.471 176.870 -0.012 0.000 1.073 103 L CA 2.064 56.925 54.840 0.035 0.000 0.745 103 L CB -0.701 41.383 42.059 0.041 0.000 0.894 103 L HN 0.131 nan 8.230 nan 0.000 0.432 104 A N -0.651 122.132 122.820 -0.062 0.000 2.070 104 A HA 0.009 4.329 4.320 0.001 0.000 0.220 104 A C 2.308 179.814 177.584 -0.130 0.000 1.159 104 A CA 1.356 53.332 52.037 -0.102 0.000 0.656 104 A CB -0.992 17.927 19.000 -0.135 0.000 0.800 104 A HN 0.573 nan 8.150 nan 0.000 0.453 105 A N -0.169 122.565 122.820 -0.144 0.000 2.206 105 A HA 0.409 4.730 4.320 0.001 0.000 0.211 105 A C 1.493 179.077 177.584 -0.000 0.000 1.158 105 A CA 0.689 52.702 52.037 -0.040 0.000 0.761 105 A CB -1.018 18.046 19.000 0.107 0.000 0.801 105 A HN 0.717 nan 8.150 nan 0.000 0.473 106 G N -0.157 108.639 108.800 -0.006 0.000 2.690 106 G HA2 0.303 4.264 3.960 0.001 0.000 0.239 106 G HA3 0.303 4.264 3.960 0.001 0.000 0.239 106 G C -0.034 174.854 174.900 -0.019 0.000 1.233 106 G CA -0.099 45.004 45.100 0.004 0.000 0.847 106 G HN 0.399 nan 8.290 nan 0.000 0.588 107 E N -0.096 120.097 120.200 -0.012 0.000 2.585 107 E HA 0.034 4.384 4.350 0.001 0.000 0.252 107 E C 0.600 177.173 176.600 -0.045 0.000 0.981 107 E CA -0.140 56.246 56.400 -0.024 0.000 0.943 107 E CB 0.466 30.162 29.700 -0.007 0.000 0.923 107 E HN 0.355 nan 8.360 nan 0.000 0.486 108 K N 3.861 124.233 120.400 -0.047 0.000 2.466 108 K HA 0.121 4.442 4.320 0.001 0.000 0.278 108 K C 0.904 177.462 176.600 -0.070 0.000 1.048 108 K CA 1.392 57.643 56.287 -0.059 0.000 1.088 108 K CB -0.316 32.156 32.500 -0.046 0.000 0.884 108 K HN 0.698 nan 8.250 nan 0.000 0.478 109 G N 4.044 112.780 108.800 -0.106 0.000 2.232 109 G HA2 -0.252 3.708 3.960 0.001 0.000 0.226 109 G HA3 -0.252 3.708 3.960 0.001 0.000 0.226 109 G C 0.187 174.961 174.900 -0.209 0.000 0.996 109 G CA 0.306 45.333 45.100 -0.121 0.000 0.626 109 G HN 0.572 nan 8.290 nan 0.000 0.509 110 K N 0.523 120.790 120.400 -0.221 0.000 3.045 110 K HA 0.315 4.635 4.320 0.001 0.000 0.211 110 K C 0.199 176.550 176.600 -0.415 0.000 1.141 110 K CA -0.373 55.732 56.287 -0.303 0.000 1.036 110 K CB 0.676 33.195 32.500 0.032 0.000 0.851 110 K HN 0.224 nan 8.250 nan 0.000 0.462 111 R N 1.010 121.185 120.500 -0.542 0.000 2.288 111 R HA 0.327 4.668 4.340 0.001 0.000 0.326 111 R C -0.983 175.070 176.300 -0.411 0.000 0.959 111 R CA -0.552 55.370 56.100 -0.296 0.000 0.834 111 R CB 0.709 30.921 30.300 -0.147 0.000 1.157 111 R HN 0.036 nan 8.270 nan 0.000 0.470 112 Y N 0.650 120.963 120.300 0.021 0.000 2.650 112 Y HA 0.822 5.372 4.550 0.000 0.000 0.331 112 Y C 0.241 176.141 175.900 -0.000 0.000 1.082 112 Y CA -1.205 56.900 58.100 0.008 0.000 1.171 112 Y CB 1.759 40.221 38.460 0.002 0.000 1.326 112 Y HN 0.567 nan 8.280 nan 0.000 0.513 113 A N 0.658 123.583 122.820 0.175 0.000 2.589 113 A HA 0.680 5.000 4.320 0.001 0.000 0.296 113 A C -1.734 175.884 177.584 0.057 0.000 1.062 113 A CA -0.794 51.292 52.037 0.083 0.000 0.686 113 A CB 0.937 19.972 19.000 0.059 0.000 1.282 113 A HN 0.692 nan 8.150 nan 0.000 0.404 114 L N 1.563 122.797 121.223 0.018 0.000 2.421 114 L HA 0.321 4.661 4.340 0.001 0.000 0.263 114 L C -1.401 175.476 176.870 0.011 0.000 1.122 114 L CA -1.928 52.913 54.840 0.002 0.000 0.804 114 L CB 0.943 42.987 42.059 -0.024 0.000 1.150 114 L HN 0.518 nan 8.230 nan 0.000 0.457 115 P HA -0.197 nan 4.420 nan 0.000 0.217 115 P C 0.157 177.463 177.300 0.010 0.000 1.158 115 P CA 1.656 64.762 63.100 0.010 0.000 0.887 115 P CB 0.086 31.789 31.700 0.005 0.000 0.792 116 N N -1.922 116.782 118.700 0.005 0.000 2.273 116 N HA 0.121 4.861 4.740 0.001 0.000 0.231 116 N C -0.327 175.189 175.510 0.010 0.000 1.134 116 N CA -0.060 52.994 53.050 0.006 0.000 0.856 116 N CB 0.025 38.512 38.487 0.000 0.000 1.068 116 N HN -0.004 nan 8.380 nan 0.000 0.510 117 S N 0.635 116.343 115.700 0.014 0.000 2.589 117 S HA 0.090 4.561 4.470 0.001 0.000 0.265 117 S C 0.217 174.836 174.600 0.032 0.000 1.342 117 S CA -0.165 58.047 58.200 0.021 0.000 1.005 117 S CB 1.098 64.312 63.200 0.023 0.000 0.909 117 S HN 0.297 nan 8.310 nan 0.000 0.555 118 E N 0.639 120.866 120.200 0.045 0.000 2.234 118 E HA 0.548 4.899 4.350 0.001 0.000 0.266 118 E C -1.859 174.784 176.600 0.071 0.000 0.877 118 E CA -0.589 55.855 56.400 0.072 0.000 0.758 118 E CB 1.273 31.032 29.700 0.097 0.000 1.170 118 E HN 0.324 nan 8.360 nan 0.000 0.415 119 V N 5.222 125.171 119.914 0.058 0.000 2.487 119 V HA 0.443 4.563 4.120 0.001 0.000 0.298 119 V C -0.354 175.709 176.094 -0.051 0.000 1.028 119 V CA -0.750 61.555 62.300 0.009 0.000 0.860 119 V CB 1.651 33.475 31.823 0.001 0.000 0.991 119 V HN 0.738 nan 8.190 nan 0.000 0.427 120 M N 7.566 127.079 119.600 -0.145 0.000 2.259 120 M HA 0.644 5.124 4.480 0.001 0.000 0.304 120 M C -1.298 174.787 176.300 -0.358 0.000 1.019 120 M CA -0.559 54.516 55.300 -0.375 0.000 0.922 120 M CB 1.677 33.843 32.600 -0.723 0.000 1.600 120 M HN 0.782 nan 8.290 nan 0.000 0.433 121 I N 3.075 123.458 120.570 -0.312 0.000 2.530 121 I HA 0.744 4.914 4.170 0.001 0.000 0.297 121 I C -0.848 175.193 176.117 -0.127 0.000 1.011 121 I CA -0.477 60.709 61.300 -0.189 0.000 1.107 121 I CB 2.133 40.090 38.000 -0.071 0.000 1.285 121 I HN 0.928 nan 8.210 nan 0.000 0.436 122 H N 2.560 121.568 119.070 -0.105 0.000 2.950 122 H HA 0.435 4.991 4.556 0.000 0.000 0.272 122 H C -1.710 173.579 175.328 -0.065 0.000 1.495 122 H CA -1.262 54.728 56.048 -0.097 0.000 1.183 122 H CB 1.116 30.802 29.762 -0.127 0.000 1.867 122 H HN 0.757 nan 8.280 nan 0.000 0.597 123 Q N 0.256 120.025 119.800 -0.052 0.000 2.212 123 Q HA 0.522 4.862 4.340 0.001 0.000 0.238 123 Q C -2.753 173.088 176.000 -0.265 0.000 0.955 123 Q CA -2.017 53.717 55.803 -0.115 0.000 0.906 123 Q CB 1.189 29.870 28.738 -0.096 0.000 1.215 123 Q HN 0.301 nan 8.270 nan 0.000 0.478 124 P HA 0.007 nan 4.420 nan 0.000 0.268 124 P C -1.117 176.074 177.300 -0.182 0.000 1.208 124 P CA 0.269 63.274 63.100 -0.158 0.000 0.777 124 P CB 0.406 32.039 31.700 -0.110 0.000 0.875 125 L N 1.620 122.751 121.223 -0.153 0.000 2.346 125 L HA 0.853 5.194 4.340 0.001 0.000 0.274 125 L C 0.822 177.647 176.870 -0.076 0.000 1.007 125 L CA -0.170 54.596 54.840 -0.124 0.000 0.818 125 L CB 2.122 44.109 42.059 -0.119 0.000 1.284 125 L HN 0.551 nan 8.230 nan 0.000 0.424 126 G N 0.578 109.341 108.800 -0.061 0.000 2.650 126 G HA2 0.737 4.697 3.960 0.001 0.000 0.310 126 G HA3 0.737 4.697 3.960 0.001 0.000 0.310 126 G C -1.503 173.376 174.900 -0.035 0.000 1.270 126 G CA -0.094 44.979 45.100 -0.044 0.000 0.810 126 G HN 0.847 nan 8.290 nan 0.000 0.493 127 G N -1.807 106.976 108.800 -0.029 0.000 2.698 127 G HA2 0.842 4.803 3.960 0.001 0.000 0.293 127 G HA3 0.842 4.803 3.960 0.001 0.000 0.293 127 G C -1.323 173.564 174.900 -0.020 0.000 1.437 127 G CA 0.457 45.543 45.100 -0.023 0.000 0.852 127 G HN 1.828 nan 8.290 nan 0.000 0.499 128 A N 0.166 122.976 122.820 -0.017 0.000 2.455 128 A HA 0.863 5.184 4.320 0.001 0.000 0.300 128 A C -0.934 176.643 177.584 -0.012 0.000 1.040 128 A CA -0.535 51.493 52.037 -0.015 0.000 0.697 128 A CB 2.403 21.394 19.000 -0.016 0.000 1.265 128 A HN 0.802 nan 8.150 nan 0.000 0.407 129 Q N 0.465 120.259 119.800 -0.011 0.000 2.421 129 Q HA 0.710 5.051 4.340 0.001 0.000 0.280 129 Q C 0.173 176.168 176.000 -0.008 0.000 1.085 129 Q CA 0.818 56.615 55.803 -0.009 0.000 0.807 129 Q CB 2.154 30.887 28.738 -0.008 0.000 1.405 129 Q HN 2.558 nan 8.270 nan 0.000 0.419 130 G N 1.403 110.198 108.800 -0.007 0.000 2.445 130 G HA2 -0.174 3.786 3.960 0.001 0.000 0.212 130 G HA3 -0.174 3.786 3.960 0.001 0.000 0.212 130 G C -1.078 173.818 174.900 -0.006 0.000 1.217 130 G CA -0.503 44.593 45.100 -0.006 0.000 1.002 130 G HN 0.642 nan 8.290 nan 0.000 0.574 131 Q N 0.294 120.090 119.800 -0.006 0.000 2.421 131 Q HA 0.460 4.801 4.340 0.001 0.000 0.255 131 Q C 1.827 177.823 176.000 -0.006 0.000 1.013 131 Q CA 0.214 56.014 55.803 -0.006 0.000 0.895 131 Q CB 1.083 29.818 28.738 -0.005 0.000 1.271 131 Q HN 1.256 nan 8.270 nan 0.000 0.460 132 A N 2.287 125.104 122.820 -0.006 0.000 1.917 132 A HA -0.230 4.090 4.320 0.001 0.000 0.219 132 A C 2.065 179.645 177.584 -0.007 0.000 1.182 132 A CA 2.388 54.421 52.037 -0.007 0.000 0.633 132 A CB -0.811 18.186 19.000 -0.006 0.000 0.819 132 A HN 0.844 nan 8.150 nan 0.000 0.448 133 T N -0.083 114.468 114.554 -0.006 0.000 2.720 133 T HA -0.152 4.199 4.350 0.001 0.000 0.268 133 T C 1.740 176.435 174.700 -0.007 0.000 1.037 133 T CA 1.783 63.879 62.100 -0.006 0.000 1.144 133 T CB -0.279 68.586 68.868 -0.006 0.000 0.864 133 T HN 0.718 nan 8.240 nan 0.000 0.444 134 E N 0.432 120.628 120.200 -0.007 0.000 2.107 134 E HA 0.005 4.355 4.350 0.001 0.000 0.191 134 E C 2.176 178.770 176.600 -0.010 0.000 0.982 134 E CA 0.759 57.154 56.400 -0.008 0.000 0.809 134 E CB -0.214 29.481 29.700 -0.008 0.000 0.756 134 E HN 0.468 nan 8.360 nan 0.000 0.459 135 I N 1.394 121.958 120.570 -0.010 0.000 2.286 135 I HA -0.258 3.912 4.170 0.001 0.000 0.248 135 I C 2.645 178.755 176.117 -0.012 0.000 1.115 135 I CA 1.144 62.437 61.300 -0.011 0.000 1.392 135 I CB -0.165 37.828 38.000 -0.011 0.000 1.065 135 I HN 0.141 nan 8.210 nan 0.000 0.418 136 E N 1.349 121.543 120.200 -0.011 0.000 2.072 136 E HA -0.217 4.133 4.350 0.001 0.000 0.191 136 E C 2.315 178.908 176.600 -0.012 0.000 0.985 136 E CA 1.125 57.518 56.400 -0.011 0.000 0.801 136 E CB 0.194 29.889 29.700 -0.009 0.000 0.750 136 E HN 0.295 nan 8.360 nan 0.000 0.452 137 I N 1.501 122.064 120.570 -0.011 0.000 2.127 137 I HA -0.261 3.909 4.170 0.001 0.000 0.241 137 I C 2.610 178.719 176.117 -0.014 0.000 1.075 137 I CA 1.501 62.794 61.300 -0.012 0.000 1.334 137 I CB -1.660 36.334 38.000 -0.010 0.000 1.040 137 I HN 0.190 nan 8.210 nan 0.000 0.405 138 A N 0.848 123.659 122.820 -0.015 0.000 1.877 138 A HA -0.135 4.186 4.320 0.001 0.000 0.216 138 A C 2.597 180.168 177.584 -0.022 0.000 1.186 138 A CA 2.186 54.212 52.037 -0.019 0.000 0.620 138 A CB -0.886 18.103 19.000 -0.019 0.000 0.822 138 A HN 0.433 nan 8.150 nan 0.000 0.443 139 A N -0.087 122.721 122.820 -0.020 0.000 1.883 139 A HA -0.221 4.100 4.320 0.001 0.000 0.217 139 A C 2.126 179.697 177.584 -0.021 0.000 1.186 139 A CA 1.987 54.011 52.037 -0.021 0.000 0.624 139 A CB -0.523 18.466 19.000 -0.018 0.000 0.822 139 A HN 0.553 nan 8.150 nan 0.000 0.444 140 K N -0.960 119.429 120.400 -0.018 0.000 2.097 140 K HA -0.170 4.151 4.320 0.001 0.000 0.206 140 K C 2.393 178.981 176.600 -0.020 0.000 1.049 140 K CA 1.489 57.765 56.287 -0.017 0.000 0.933 140 K CB -0.183 32.309 32.500 -0.013 0.000 0.717 140 K HN 0.526 nan 8.250 nan 0.000 0.442 141 R N 1.332 121.819 120.500 -0.022 0.000 2.070 141 R HA -0.096 4.244 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 1.407 57.492 56.100 -0.025 0.000 0.936 141 R CB -0.350 29.936 30.300 -0.024 0.000 0.839 141 R HN 0.167 nan 8.270 nan 0.000 0.429 142 I N 0.797 121.345 120.570 -0.036 0.000 2.286 142 I HA -0.267 3.903 4.170 0.001 0.000 0.248 142 I C 1.930 178.019 176.117 -0.046 0.000 1.115 142 I CA 1.175 62.447 61.300 -0.046 0.000 1.392 142 I CB 0.061 38.032 38.000 -0.048 0.000 1.065 142 I HN 0.327 nan 8.210 nan 0.000 0.418 143 L N -0.019 121.182 121.223 -0.037 0.000 2.083 143 L HA -0.235 4.106 4.340 0.001 0.000 0.209 143 L C 2.453 179.304 176.870 -0.031 0.000 1.083 143 L CA 1.159 55.979 54.840 -0.033 0.000 0.752 143 L CB -0.465 41.579 42.059 -0.025 0.000 0.899 143 L HN 0.304 nan 8.230 nan 0.000 0.433 144 L N -0.580 120.625 121.223 -0.029 0.000 2.083 144 L HA -0.229 4.112 4.340 0.001 0.000 0.209 144 L C 2.472 179.319 176.870 -0.037 0.000 1.083 144 L CA 1.158 55.982 54.840 -0.027 0.000 0.752 144 L CB -0.248 41.798 42.059 -0.022 0.000 0.899 144 L HN 0.295 nan 8.230 nan 0.000 0.433 145 L N -0.951 120.242 121.223 -0.050 0.000 2.093 145 L HA -0.206 4.135 4.340 0.001 0.000 0.208 145 L C 2.796 179.614 176.870 -0.087 0.000 1.085 145 L CA 0.919 55.714 54.840 -0.074 0.000 0.755 145 L CB -0.576 41.432 42.059 -0.084 0.000 0.904 145 L HN 0.271 nan 8.230 nan 0.000 0.435 146 R N 0.535 120.994 120.500 -0.069 0.000 2.081 146 R HA -0.191 4.149 4.340 0.001 0.000 0.235 146 R C 1.676 177.951 176.300 -0.043 0.000 1.131 146 R CA 2.113 58.176 56.100 -0.062 0.000 0.960 146 R CB -0.178 30.092 30.300 -0.049 0.000 0.856 146 R HN 0.354 nan 8.270 nan 0.000 0.436 147 D N -0.103 120.278 120.400 -0.032 0.000 2.097 147 D HA -0.137 4.503 4.640 0.001 0.000 0.197 147 D C 1.814 178.106 176.300 -0.012 0.000 0.984 147 D CA 1.238 55.229 54.000 -0.015 0.000 0.826 147 D CB -0.037 40.757 40.800 -0.011 0.000 0.973 147 D HN 0.154 nan 8.370 nan 0.000 0.460 148 K N 0.248 120.632 120.400 -0.027 0.000 2.063 148 K HA -0.111 4.209 4.320 0.001 0.000 0.208 148 K C 2.014 178.599 176.600 -0.026 0.000 1.048 148 K CA 0.886 57.160 56.287 -0.022 0.000 0.928 148 K CB -0.109 32.368 32.500 -0.038 0.000 0.713 148 K HN 0.114 nan 8.250 nan 0.000 0.442 149 L N 0.803 121.973 121.223 -0.088 0.000 2.027 149 L HA -0.195 4.145 4.340 0.001 0.000 0.206 149 L C 2.167 179.086 176.870 0.083 0.000 1.074 149 L CA 1.020 55.792 54.840 -0.115 0.000 0.745 149 L CB -0.627 41.254 42.059 -0.296 0.000 0.898 149 L HN 0.241 nan 8.230 nan 0.000 0.433 150 N N 0.469 119.193 118.700 0.040 0.000 2.104 150 N HA -0.179 4.561 4.740 0.001 0.000 0.190 150 N C 1.762 177.314 175.510 0.070 0.000 1.024 150 N CA 1.271 54.360 53.050 0.066 0.000 0.853 150 N CB -0.160 38.349 38.487 0.037 0.000 1.008 150 N HN 0.322 nan 8.380 nan 0.000 0.424 151 K N 0.354 120.786 120.400 0.053 0.000 2.026 151 K HA -0.045 4.275 4.320 0.001 0.000 0.208 151 K C 2.007 178.644 176.600 0.062 0.000 1.048 151 K CA 0.901 57.217 56.287 0.047 0.000 0.929 151 K CB -0.185 32.338 32.500 0.038 0.000 0.713 151 K HN -0.033 nan 8.250 nan 0.000 0.439 152 V N 2.003 121.976 119.914 0.098 0.000 2.295 152 V HA -0.246 3.874 4.120 0.001 0.000 0.246 152 V C 2.287 178.404 176.094 0.037 0.000 1.049 152 V CA 1.529 63.881 62.300 0.087 0.000 1.024 152 V CB -0.415 31.484 31.823 0.127 0.000 0.648 152 V HN 0.316 nan 8.190 nan 0.000 0.447 153 L N -0.092 121.193 121.223 0.102 0.000 2.013 153 L HA -0.256 4.084 4.340 0.001 0.000 0.212 153 L C 2.738 179.614 176.870 0.010 0.000 1.073 153 L CA 1.871 56.741 54.840 0.050 0.000 0.753 153 L CB -0.757 41.387 42.059 0.141 0.000 0.890 153 L HN 0.416 nan 8.230 nan 0.000 0.432 154 A N -0.033 122.799 122.820 0.020 0.000 1.883 154 A HA -0.253 4.068 4.320 0.001 0.000 0.217 154 A C 2.061 179.629 177.584 -0.028 0.000 1.186 154 A CA 1.937 53.967 52.037 -0.013 0.000 0.624 154 A CB -0.508 18.492 19.000 -0.000 0.000 0.822 154 A HN 0.531 nan 8.150 nan 0.000 0.444 155 E N -0.673 119.521 120.200 -0.009 0.000 2.051 155 E HA -0.185 4.166 4.350 0.001 0.000 0.192 155 E C 2.244 178.828 176.600 -0.027 0.000 0.991 155 E CA 1.020 57.413 56.400 -0.011 0.000 0.799 155 E CB -0.213 29.495 29.700 0.013 0.000 0.748 155 E HN 0.357 nan 8.360 nan 0.000 0.449 156 R N 0.355 120.833 120.500 -0.037 0.000 2.115 156 R HA -0.060 4.280 4.340 0.001 0.000 0.230 156 R C 2.518 178.780 176.300 -0.064 0.000 1.111 156 R CA 1.766 57.833 56.100 -0.055 0.000 0.976 156 R CB -0.845 29.399 30.300 -0.094 0.000 0.870 156 R HN 0.395 nan 8.270 nan 0.000 0.445 157 T N -4.149 110.361 114.554 -0.074 0.000 3.010 157 T HA 0.204 4.555 4.350 0.001 0.000 0.252 157 T C 1.538 176.162 174.700 -0.126 0.000 1.047 157 T CA 1.014 63.050 62.100 -0.108 0.000 1.140 157 T CB 0.400 69.168 68.868 -0.166 0.000 0.885 157 T HN 0.343 nan 8.240 nan 0.000 0.464 158 G N 0.778 109.513 108.800 -0.109 0.000 2.213 158 G HA2 -0.179 3.781 3.960 0.001 0.000 0.226 158 G HA3 -0.179 3.781 3.960 0.001 0.000 0.226 158 G C 0.022 174.849 174.900 -0.122 0.000 0.992 158 G CA -0.193 44.848 45.100 -0.098 0.000 0.632 158 G HN 0.624 nan 8.290 nan 0.000 0.511 159 Q N 1.550 121.242 119.800 -0.180 0.000 2.373 159 Q HA 0.362 4.703 4.340 0.001 0.000 0.255 159 Q C -2.112 173.828 176.000 -0.100 0.000 0.980 159 Q CA -1.171 54.516 55.803 -0.194 0.000 0.882 159 Q CB 1.132 29.670 28.738 -0.334 0.000 1.249 159 Q HN 0.384 nan 8.270 nan 0.000 0.438 160 P HA -0.012 nan 4.420 nan 0.000 0.274 160 P C 0.737 178.027 177.300 -0.017 0.000 1.231 160 P CA -0.371 62.709 63.100 -0.034 0.000 0.790 160 P CB 0.814 32.499 31.700 -0.024 0.000 0.951 161 L N 2.355 123.576 121.223 -0.005 0.000 2.013 161 L HA -0.226 4.114 4.340 0.001 0.000 0.212 161 L C 2.355 179.235 176.870 0.017 0.000 1.073 161 L CA 2.150 56.996 54.840 0.009 0.000 0.753 161 L CB -1.454 40.611 42.059 0.010 0.000 0.890 161 L HN 0.365 nan 8.230 nan 0.000 0.432 162 E N -1.110 119.097 120.200 0.012 0.000 2.130 162 E HA -0.204 4.147 4.350 0.001 0.000 0.196 162 E C 2.128 178.745 176.600 0.028 0.000 0.998 162 E CA 1.649 58.059 56.400 0.017 0.000 0.806 162 E CB -0.228 29.479 29.700 0.012 0.000 0.738 162 E HN 0.413 nan 8.360 nan 0.000 0.459 163 V N 0.542 120.473 119.914 0.028 0.000 2.358 163 V HA -0.229 3.891 4.120 0.001 0.000 0.246 163 V C 2.122 178.275 176.094 0.098 0.000 1.047 163 V CA 1.218 63.551 62.300 0.054 0.000 1.035 163 V CB -0.358 31.482 31.823 0.028 0.000 0.658 163 V HN 0.325 nan 8.190 nan 0.000 0.452 164 I N 0.276 120.896 120.570 0.083 0.000 2.226 164 I HA -0.203 3.967 4.170 0.001 0.000 0.245 164 I C 2.531 178.701 176.117 0.088 0.000 1.100 164 I CA 1.586 62.958 61.300 0.120 0.000 1.374 164 I CB -1.308 36.745 38.000 0.089 0.000 1.057 164 I HN 0.479 nan 8.210 nan 0.000 0.413 165 E N 0.291 120.524 120.200 0.056 0.000 2.085 165 E HA -0.257 4.093 4.350 0.001 0.000 0.194 165 E C 2.349 178.970 176.600 0.036 0.000 0.994 165 E CA 1.141 57.563 56.400 0.037 0.000 0.801 165 E CB -0.217 29.497 29.700 0.024 0.000 0.743 165 E HN 0.405 nan 8.360 nan 0.000 0.453 166 R N 0.881 121.406 120.500 0.043 0.000 2.062 166 R HA -0.141 4.199 4.340 0.001 0.000 0.231 166 R C 1.458 177.782 176.300 0.040 0.000 1.136 166 R CA 1.733 57.856 56.100 0.038 0.000 0.948 166 R CB 0.017 30.342 30.300 0.042 0.000 0.845 166 R HN 0.046 nan 8.270 nan 0.000 0.430 167 D N -0.582 119.857 120.400 0.064 0.000 2.310 167 D HA -0.093 4.548 4.640 0.001 0.000 0.212 167 D C 1.316 177.620 176.300 0.008 0.000 0.965 167 D CA 1.519 55.544 54.000 0.041 0.000 0.879 167 D CB 0.107 40.962 40.800 0.092 0.000 0.921 167 D HN 0.437 nan 8.370 nan 0.000 0.510 168 T N -3.209 111.363 114.554 0.030 0.000 3.092 168 T HA 0.064 4.414 4.350 0.001 0.000 0.258 168 T C 1.256 175.966 174.700 0.017 0.000 1.031 168 T CA -0.194 61.921 62.100 0.026 0.000 0.925 168 T CB 0.400 69.297 68.868 0.049 0.000 1.036 168 T HN -0.167 nan 8.240 nan 0.000 0.544 169 D N 1.909 122.314 120.400 0.009 0.000 2.149 169 D HA -0.076 4.565 4.640 0.001 0.000 0.198 169 D C 0.964 177.260 176.300 -0.007 0.000 0.990 169 D CA 1.035 55.034 54.000 -0.002 0.000 0.839 169 D CB 0.309 41.111 40.800 0.003 0.000 0.948 169 D HN 0.466 nan 8.370 nan 0.000 0.460 170 R N -0.209 120.292 120.500 0.002 0.000 2.888 170 R HA 0.306 4.647 4.340 0.001 0.000 0.264 170 R C -1.069 175.237 176.300 0.010 0.000 1.045 170 R CA -0.933 55.172 56.100 0.008 0.000 0.962 170 R CB 0.614 30.924 30.300 0.016 0.000 1.210 170 R HN -0.071 nan 8.270 nan 0.000 0.479 171 D N 1.766 122.178 120.400 0.021 0.000 2.520 171 D HA -0.052 4.588 4.640 0.001 0.000 0.243 171 D C -0.291 175.911 176.300 -0.163 0.000 1.160 171 D CA 0.932 54.879 54.000 -0.088 0.000 0.877 171 D CB 0.149 40.911 40.800 -0.063 0.000 1.150 171 D HN 0.371 nan 8.370 nan 0.000 0.494 172 N N 3.103 121.631 118.700 -0.287 0.000 2.626 172 N HA 0.167 4.908 4.740 0.001 0.000 0.242 172 N C -0.993 174.333 175.510 -0.307 0.000 1.005 172 N CA -0.588 52.337 53.050 -0.208 0.000 0.905 172 N CB 0.338 38.723 38.487 -0.170 0.000 1.128 172 N HN 0.059 nan 8.380 nan 0.000 0.512 173 F N 2.346 122.257 119.950 -0.066 0.000 2.427 173 F HA 0.349 4.876 4.527 -0.000 0.000 0.352 173 F C 0.653 176.408 175.800 -0.075 0.000 1.100 173 F CA -0.113 57.849 58.000 -0.065 0.000 1.191 173 F CB 1.030 40.004 39.000 -0.043 0.000 1.128 173 F HN 0.142 nan 8.300 nan 0.000 0.533 174 K N 1.611 122.064 120.400 0.088 0.000 2.422 174 K HA 0.476 4.796 4.320 0.001 0.000 0.251 174 K C -0.544 176.083 176.600 0.045 0.000 0.933 174 K CA -0.935 55.366 56.287 0.023 0.000 0.798 174 K CB 2.150 34.613 32.500 -0.062 0.000 1.238 174 K HN 0.674 nan 8.250 nan 0.000 0.428 175 S N 0.494 116.213 115.700 0.032 0.000 2.645 175 S HA 0.291 4.761 4.470 0.001 0.000 0.266 175 S C 1.235 175.852 174.600 0.028 0.000 1.258 175 S CA -0.173 58.045 58.200 0.030 0.000 0.990 175 S CB 1.401 64.614 63.200 0.022 0.000 0.967 175 S HN 0.698 nan 8.310 nan 0.000 0.556 176 A N 0.667 123.504 122.820 0.028 0.000 1.933 176 A HA -0.056 4.265 4.320 0.001 0.000 0.218 176 A C 1.963 179.565 177.584 0.031 0.000 1.175 176 A CA 1.747 53.803 52.037 0.030 0.000 0.628 176 A CB -1.185 17.833 19.000 0.030 0.000 0.814 176 A HN 0.877 nan 8.150 nan 0.000 0.444 177 E N 0.418 120.635 120.200 0.028 0.000 2.077 177 E HA -0.162 4.188 4.350 0.001 0.000 0.193 177 E C 1.873 178.494 176.600 0.036 0.000 0.989 177 E CA 1.607 58.024 56.400 0.029 0.000 0.800 177 E CB -0.330 29.385 29.700 0.024 0.000 0.746 177 E HN 0.775 nan 8.360 nan 0.000 0.452 178 E N 0.291 120.511 120.200 0.033 0.000 2.150 178 E HA -0.088 4.263 4.350 0.001 0.000 0.193 178 E C 2.007 178.641 176.600 0.057 0.000 0.985 178 E CA 0.827 57.249 56.400 0.037 0.000 0.814 178 E CB -0.126 29.580 29.700 0.011 0.000 0.752 178 E HN 0.276 nan 8.360 nan 0.000 0.466 179 A N 1.242 124.090 122.820 0.046 0.000 1.930 179 A HA -0.146 4.174 4.320 0.001 0.000 0.217 179 A C 2.148 179.786 177.584 0.090 0.000 1.175 179 A CA 0.864 52.940 52.037 0.065 0.000 0.627 179 A CB -0.433 18.592 19.000 0.040 0.000 0.815 179 A HN 0.212 nan 8.150 nan 0.000 0.443 180 L N 0.336 121.594 121.223 0.059 0.000 2.017 180 L HA -0.147 4.194 4.340 0.001 0.000 0.208 180 L C 2.238 179.141 176.870 0.054 0.000 1.073 180 L CA 2.403 57.269 54.840 0.042 0.000 0.745 180 L CB -0.668 41.408 42.059 0.029 0.000 0.894 180 L HN 0.443 nan 8.230 nan 0.000 0.432 181 E N -1.266 118.977 120.200 0.071 0.000 2.153 181 E HA -0.280 4.070 4.350 0.001 0.000 0.194 181 E C 2.092 178.760 176.600 0.113 0.000 0.988 181 E CA 1.388 57.834 56.400 0.076 0.000 0.811 181 E CB -0.574 29.174 29.700 0.080 0.000 0.746 181 E HN 0.606 nan 8.360 nan 0.000 0.466 182 Y N 0.658 120.955 120.300 -0.005 0.000 2.457 182 Y HA 0.090 4.640 4.550 0.001 0.000 0.292 182 Y C 1.582 177.474 175.900 -0.014 0.000 1.125 182 Y CA 1.265 59.361 58.100 -0.007 0.000 1.254 182 Y CB 0.358 38.815 38.460 -0.005 0.000 1.012 182 Y HN 0.189 nan 8.280 nan 0.000 0.555 183 G N -0.604 108.222 108.800 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 0.885 175.788 174.900 0.004 0.000 0.988 183 G CA 0.354 45.438 45.100 -0.027 0.000 0.659 183 G HN 0.389 nan 8.290 nan 0.000 0.522 184 L N 0.057 121.326 121.223 0.076 0.000 2.179 184 L HA 0.371 4.711 4.340 0.001 0.000 0.208 184 L C 1.736 178.609 176.870 0.005 0.000 1.096 184 L CA 1.444 56.319 54.840 0.059 0.000 0.779 184 L CB -0.164 41.956 42.059 0.103 0.000 0.922 184 L HN 0.635 nan 8.230 nan 0.000 0.443 185 I N -5.843 114.726 120.570 -0.001 0.000 3.145 185 I HA 0.368 4.539 4.170 0.001 0.000 0.313 185 I C -0.381 175.695 176.117 -0.068 0.000 1.122 185 I CA -0.788 60.487 61.300 -0.043 0.000 0.987 185 I CB 1.927 39.916 38.000 -0.018 0.000 1.236 185 I HN -0.216 nan 8.210 nan 0.000 0.453 186 D N 0.647 120.965 120.400 -0.138 0.000 2.455 186 D HA 0.164 4.804 4.640 0.001 0.000 0.228 186 D C 0.001 176.234 176.300 -0.112 0.000 1.070 186 D CA 0.672 54.590 54.000 -0.137 0.000 0.881 186 D CB 1.169 41.850 40.800 -0.198 0.000 1.087 186 D HN 0.478 nan 8.370 nan 0.000 0.498 187 K N 0.630 120.957 120.400 -0.123 0.000 2.546 187 K HA 0.423 4.743 4.320 0.001 0.000 0.264 187 K C -1.760 174.902 176.600 0.103 0.000 0.937 187 K CA -0.542 55.747 56.287 0.003 0.000 0.833 187 K CB 2.270 34.800 32.500 0.050 0.000 1.378 187 K HN -0.213 nan 8.250 nan 0.000 0.432 188 I N 5.026 125.656 120.570 0.100 0.000 2.339 188 I HA 0.244 4.415 4.170 0.001 0.000 0.290 188 I C -0.135 176.042 176.117 0.100 0.000 0.994 188 I CA -0.907 60.451 61.300 0.096 0.000 1.191 188 I CB 1.182 39.214 38.000 0.054 0.000 1.343 188 I HN 0.424 nan 8.210 nan 0.000 0.458 189 L N 6.597 127.875 121.223 0.093 0.000 2.410 189 L HA 0.189 4.529 4.340 0.001 0.000 0.273 189 L C 1.171 178.047 176.870 0.010 0.000 1.152 189 L CA 0.163 55.021 54.840 0.031 0.000 0.855 189 L CB 0.756 42.793 42.059 -0.038 0.000 1.129 189 L HN 0.780 nan 8.230 nan 0.000 0.463 190 T N -1.500 113.057 114.554 0.005 0.000 3.447 190 T HA 0.450 4.800 4.350 0.001 0.000 0.218 190 T C 0.450 175.146 174.700 -0.008 0.000 0.972 190 T CA 0.457 62.558 62.100 0.001 0.000 1.264 190 T CB 0.235 69.109 68.868 0.009 0.000 1.284 190 T HN 0.734 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 0.001 0.000 0.296 191 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 191 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496