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 1z2c_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAAIRKKLVI VGDGACGKTC LLIVNSKDQF PEVYVPTVFE NYIADIEVDG DATA SEQUENCE KQVELALWDT AGQEDYDRLR PLSYPDTDVI LMCFSIDSPD SLENIPEKWT DATA SEQUENCE PEVKHFCPNV PIILVGNKKD LRQDEHTRRE LAKMKQEPVR SEEGRDMANR DATA SEQUENCE ISAFGYLECS AKTKEGVREV FEMATRAGL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 A N 0.001 122.830 122.820 0.015 0.000 3.628 2 A HA 0.525 4.845 4.320 0.000 0.000 0.209 2 A C 1.138 178.731 177.584 0.015 0.000 0.935 2 A CA 0.879 52.925 52.037 0.014 0.000 1.962 2 A CB -2.185 16.822 19.000 0.012 0.000 0.708 2 A HN 2.989 nan 8.150 nan 0.000 0.690 3 A N 1.541 124.371 122.820 0.017 0.000 2.440 3 A HA 0.525 4.845 4.320 0.000 0.000 0.251 3 A C 0.458 178.055 177.584 0.022 0.000 1.089 3 A CA 0.117 52.165 52.037 0.018 0.000 0.779 3 A CB -0.126 18.885 19.000 0.018 0.000 1.022 3 A HN 0.835 nan 8.150 nan 0.000 0.492 4 I N 2.052 122.635 120.570 0.022 0.000 2.598 4 I HA 0.136 4.307 4.170 0.000 0.000 0.284 4 I C 0.900 177.036 176.117 0.031 0.000 1.140 4 I CA 0.733 62.047 61.300 0.024 0.000 1.420 4 I CB 0.062 38.074 38.000 0.021 0.000 1.387 4 I HN 0.745 nan 8.210 nan 0.000 0.553 5 R N 6.586 127.108 120.500 0.036 0.000 2.393 5 R HA 0.379 4.719 4.340 0.000 0.000 0.315 5 R C -0.937 175.394 176.300 0.051 0.000 0.952 5 R CA -0.706 55.424 56.100 0.049 0.000 0.842 5 R CB 1.192 31.529 30.300 0.060 0.000 1.163 5 R HN 0.462 nan 8.270 nan 0.000 0.450 6 K N 3.793 124.226 120.400 0.055 0.000 2.221 6 K HA 0.216 4.536 4.320 0.000 0.000 0.258 6 K C -0.797 175.843 176.600 0.066 0.000 0.944 6 K CA -0.797 55.515 56.287 0.042 0.000 0.823 6 K CB 2.238 34.752 32.500 0.024 0.000 1.113 6 K HN 0.477 nan 8.250 nan 0.000 0.431 7 K N 2.833 123.253 120.400 0.033 0.000 2.258 7 K HA 0.235 4.555 4.320 0.000 0.000 0.284 7 K C -0.946 175.645 176.600 -0.015 0.000 1.051 7 K CA -0.600 55.694 56.287 0.012 0.000 0.923 7 K CB 0.518 32.930 32.500 -0.146 0.000 1.046 7 K HN 0.303 nan 8.250 nan 0.000 0.474 8 L N 5.443 126.707 121.223 0.068 0.000 2.381 8 L HA 0.474 4.814 4.340 0.000 0.000 0.274 8 L C -1.667 175.265 176.870 0.102 0.000 0.988 8 L CA -0.649 54.234 54.840 0.072 0.000 0.824 8 L CB 1.931 44.068 42.059 0.130 0.000 1.263 8 L HN 0.460 nan 8.230 nan 0.000 0.410 9 V N 6.462 126.405 119.914 0.049 0.000 2.588 9 V HA 0.513 4.633 4.120 0.000 0.000 0.304 9 V C -0.412 175.723 176.094 0.069 0.000 1.042 9 V CA -0.544 61.806 62.300 0.083 0.000 0.877 9 V CB 1.977 33.844 31.823 0.074 0.000 0.996 9 V HN 0.726 nan 8.190 nan 0.000 0.425 10 I N 6.500 127.106 120.570 0.061 0.000 2.378 10 I HA 0.704 4.874 4.170 0.000 0.000 0.291 10 I C -0.446 175.639 176.117 -0.053 0.000 0.992 10 I CA -0.445 60.855 61.300 0.000 0.000 1.154 10 I CB 1.466 39.474 38.000 0.012 0.000 1.315 10 I HN 0.576 nan 8.210 nan 0.000 0.448 11 V N 4.037 123.866 119.914 -0.141 0.000 3.113 11 V HA 1.120 5.240 4.120 0.000 0.000 0.316 11 V C -0.158 175.540 176.094 -0.659 0.000 1.125 11 V CA -0.187 61.907 62.300 -0.344 0.000 1.026 11 V CB 1.312 32.990 31.823 -0.241 0.000 1.080 11 V HN 1.008 nan 8.190 nan 0.000 0.444 12 G N 0.058 108.114 108.800 -1.239 0.000 2.350 12 G HA2 0.296 4.256 3.960 0.000 0.000 0.305 12 G HA3 0.296 4.256 3.960 0.000 0.000 0.305 12 G C -1.761 172.893 174.900 -0.410 0.000 1.479 12 G CA -0.741 43.675 45.100 -1.140 0.000 0.949 12 G HN 0.884 nan 8.290 nan 0.000 0.651 13 D N 0.275 120.732 120.400 0.096 0.000 2.488 13 D HA 0.424 5.064 4.640 0.000 0.000 0.238 13 D C 1.428 177.861 176.300 0.221 0.000 1.138 13 D CA 1.364 55.610 54.000 0.411 0.000 0.873 13 D CB 0.863 41.888 40.800 0.375 0.000 1.183 13 D HN 0.827 nan 8.370 nan 0.000 0.458 14 G N 1.539 110.494 108.800 0.258 0.000 2.368 14 G HA2 0.278 4.238 3.960 0.000 0.000 0.233 14 G HA3 0.278 4.238 3.960 0.000 0.000 0.233 14 G C 0.346 175.312 174.900 0.110 0.000 1.267 14 G CA 0.193 45.414 45.100 0.201 0.000 0.873 14 G HN 0.977 nan 8.290 nan 0.000 0.539 15 A N 0.365 123.223 122.820 0.063 0.000 2.136 15 A HA -0.129 4.191 4.320 0.000 0.000 0.274 15 A C 1.420 178.938 177.584 -0.110 0.000 1.388 15 A CA 1.355 53.277 52.037 -0.192 0.000 0.741 15 A CB -1.753 16.950 19.000 -0.495 0.000 1.173 15 A HN 2.595 nan 8.150 nan 0.000 0.329 16 C N -1.118 118.155 119.300 -0.045 0.000 3.772 16 C HA 0.680 5.140 4.460 0.000 0.000 0.293 16 C C 1.649 176.622 174.990 -0.028 0.000 1.659 16 C CA 0.791 59.796 59.018 -0.021 0.000 1.810 16 C CB -0.110 27.645 27.740 0.024 0.000 3.059 16 C HN 2.732 nan 8.230 nan 0.000 0.617 17 G N 1.615 110.407 108.800 -0.013 0.000 2.296 17 G HA2 -0.186 3.774 3.960 0.000 0.000 0.188 17 G HA3 -0.186 3.774 3.960 0.000 0.000 0.188 17 G C 0.887 175.807 174.900 0.034 0.000 1.000 17 G CA 0.316 45.427 45.100 0.019 0.000 0.672 17 G HN 0.477 nan 8.290 nan 0.000 0.483 18 K N 0.287 120.697 120.400 0.016 0.000 2.000 18 K HA -0.123 4.197 4.320 0.000 0.000 0.218 18 K C 2.588 179.229 176.600 0.068 0.000 1.053 18 K CA 2.282 58.583 56.287 0.024 0.000 0.946 18 K CB -0.562 31.935 32.500 -0.005 0.000 0.723 18 K HN 0.342 nan 8.250 nan 0.000 0.446 19 T N 1.118 115.716 114.554 0.073 0.000 2.652 19 T HA -0.204 4.146 4.350 0.000 0.000 0.267 19 T C 2.228 176.975 174.700 0.079 0.000 1.039 19 T CA 1.505 63.655 62.100 0.085 0.000 1.153 19 T CB -0.663 68.251 68.868 0.076 0.000 0.863 19 T HN 0.313 nan 8.240 nan 0.000 0.428 20 C N 0.948 120.293 119.300 0.074 0.000 2.403 20 C HA -0.043 4.417 4.460 0.000 0.000 0.277 20 C C 2.619 177.687 174.990 0.131 0.000 1.248 20 C CA 0.314 59.391 59.018 0.098 0.000 1.762 20 C CB -1.462 26.391 27.740 0.188 0.000 2.014 20 C HN 0.450 nan 8.230 nan 0.000 0.486 21 L N 0.571 121.868 121.223 0.123 0.000 1.976 21 L HA -0.108 4.232 4.340 0.000 0.000 0.209 21 L C 2.373 179.327 176.870 0.141 0.000 1.071 21 L CA 1.832 56.758 54.840 0.144 0.000 0.746 21 L CB -1.053 41.094 42.059 0.147 0.000 0.890 21 L HN 0.299 nan 8.230 nan 0.000 0.432 22 L N -0.907 120.400 121.223 0.141 0.000 1.956 22 L HA -0.309 4.031 4.340 0.000 0.000 0.216 22 L C 2.587 179.353 176.870 -0.172 0.000 1.073 22 L CA 1.735 56.591 54.840 0.028 0.000 0.762 22 L CB -0.820 41.322 42.059 0.139 0.000 0.889 22 L HN 0.292 nan 8.230 nan 0.000 0.433 23 I N -0.545 119.960 120.570 -0.108 0.000 2.151 23 I HA -0.285 3.886 4.170 0.000 0.000 0.243 23 I C 2.636 178.675 176.117 -0.131 0.000 1.080 23 I CA 1.439 62.648 61.300 -0.153 0.000 1.339 23 I CB -0.915 37.048 38.000 -0.062 0.000 1.039 23 I HN 0.123 nan 8.210 nan 0.000 0.409 24 V N 1.391 121.277 119.914 -0.047 0.000 2.237 24 V HA -0.313 3.807 4.120 0.000 0.000 0.245 24 V C 2.464 178.502 176.094 -0.093 0.000 1.046 24 V CA 2.242 64.531 62.300 -0.018 0.000 1.007 24 V CB -0.926 30.935 31.823 0.063 0.000 0.638 24 V HN 0.529 nan 8.190 nan 0.000 0.445 25 N N -0.392 118.221 118.700 -0.144 0.000 2.133 25 N HA -0.193 4.547 4.740 0.000 0.000 0.193 25 N C 1.677 177.010 175.510 -0.294 0.000 1.012 25 N CA 2.117 55.007 53.050 -0.267 0.000 0.871 25 N CB 0.093 38.246 38.487 -0.557 0.000 1.011 25 N HN 0.523 nan 8.380 nan 0.000 0.435 26 S N 0.168 115.679 115.700 -0.314 0.000 2.349 26 S HA 0.102 4.572 4.470 0.000 0.000 0.167 26 S C 0.446 174.929 174.600 -0.196 0.000 1.027 26 S CA 0.083 58.105 58.200 -0.295 0.000 1.284 26 S CB -0.046 62.902 63.200 -0.419 0.000 0.774 26 S HN 0.182 nan 8.310 nan 0.000 0.448 27 K N 2.304 122.593 120.400 -0.186 0.000 2.378 27 K HA 0.066 4.387 4.320 0.000 0.000 0.288 27 K C 0.320 176.872 176.600 -0.081 0.000 1.057 27 K CA 0.153 56.370 56.287 -0.117 0.000 0.971 27 K CB 0.335 32.772 32.500 -0.104 0.000 0.975 27 K HN 0.305 nan 8.250 nan 0.000 0.475 28 D N 2.366 122.731 120.400 -0.060 0.000 2.590 28 D HA -0.324 4.317 4.640 0.000 0.000 0.606 28 D C -0.380 175.919 176.300 -0.002 0.000 0.574 28 D CA 2.106 56.088 54.000 -0.030 0.000 1.522 28 D CB -0.019 40.767 40.800 -0.024 0.000 0.188 28 D HN 0.533 nan 8.370 nan 0.000 0.186 29 Q N -0.522 119.285 119.800 0.011 0.000 2.299 29 Q HA 0.424 4.764 4.340 0.000 0.000 0.246 29 Q C -0.583 175.472 176.000 0.091 0.000 0.935 29 Q CA -0.372 55.465 55.803 0.057 0.000 0.887 29 Q CB 0.627 29.391 28.738 0.044 0.000 1.223 29 Q HN 0.414 nan 8.270 nan 0.000 0.439 30 F N 2.475 122.414 119.950 -0.019 0.000 2.421 30 F HA 0.422 4.949 4.527 0.000 0.000 0.358 30 F C -1.998 173.803 175.800 0.001 0.000 1.115 30 F CA -2.597 55.397 58.000 -0.010 0.000 1.160 30 F CB 0.553 39.547 39.000 -0.010 0.000 1.123 30 F HN 0.409 nan 8.300 nan 0.000 0.508 31 P HA -0.085 nan 4.420 nan 0.000 0.259 31 P C 0.223 177.201 177.300 -0.537 0.000 1.163 31 P CA 0.324 63.146 63.100 -0.463 0.000 0.760 31 P CB 0.540 32.008 31.700 -0.386 0.000 0.762 32 E N 2.608 122.680 120.200 -0.212 0.000 2.001 32 E HA -0.076 4.274 4.350 0.000 0.000 0.193 32 E C 0.754 177.308 176.600 -0.077 0.000 0.994 32 E CA 1.011 57.357 56.400 -0.090 0.000 0.815 32 E CB -1.052 28.636 29.700 -0.021 0.000 0.770 32 E HN 0.388 nan 8.360 nan 0.000 0.453 33 V N 0.220 120.100 119.914 -0.056 0.000 2.508 33 V HA 0.103 4.223 4.120 0.000 0.000 0.281 33 V C -0.171 175.931 176.094 0.013 0.000 1.041 33 V CA -0.867 61.426 62.300 -0.011 0.000 1.016 33 V CB -0.199 31.608 31.823 -0.026 0.000 0.984 33 V HN 0.196 nan 8.190 nan 0.000 0.478 34 Y N 5.422 125.689 120.300 -0.056 0.000 2.539 34 Y HA 0.543 5.093 4.550 0.000 0.000 0.352 34 Y C -0.073 175.811 175.900 -0.027 0.000 1.004 34 Y CA -0.946 57.126 58.100 -0.046 0.000 1.278 34 Y CB 1.031 39.483 38.460 -0.013 0.000 1.136 34 Y HN 0.691 nan 8.280 nan 0.000 0.528 35 V N 10.532 130.237 119.914 -0.349 0.000 2.304 35 V HA 0.468 4.588 4.120 0.000 0.000 0.278 35 V C -2.273 173.566 176.094 -0.425 0.000 1.018 35 V CA -2.313 59.742 62.300 -0.409 0.000 0.814 35 V CB 0.682 32.394 31.823 -0.185 0.000 1.021 35 V HN 0.801 nan 8.190 nan 0.000 0.440 36 P HA 0.150 nan 4.420 nan 0.000 0.264 36 P C 0.087 177.314 177.300 -0.121 0.000 1.193 36 P CA 0.253 63.188 63.100 -0.274 0.000 0.763 36 P CB 0.427 32.012 31.700 -0.192 0.000 0.810 37 T N -0.079 114.444 114.554 -0.051 0.000 2.868 37 T HA 0.293 4.643 4.350 0.000 0.000 0.292 37 T C 1.023 175.599 174.700 -0.206 0.000 1.028 37 T CA -0.678 61.361 62.100 -0.102 0.000 1.059 37 T CB 1.175 70.000 68.868 -0.072 0.000 0.991 37 T HN 0.165 nan 8.240 nan 0.000 0.531 38 V N -0.362 119.419 119.914 -0.222 0.000 3.278 38 V HA 0.443 4.563 4.120 0.000 0.000 0.215 38 V C -0.566 175.467 176.094 -0.102 0.000 1.287 38 V CA -0.008 62.090 62.300 -0.336 0.000 1.302 38 V CB 0.266 31.906 31.823 -0.306 0.000 1.228 38 V HN 0.878 nan 8.190 nan 0.000 0.523 39 F N 0.577 120.402 119.950 -0.209 0.000 2.557 39 F HA 0.742 5.269 4.527 0.000 0.000 0.316 39 F C -0.622 175.054 175.800 -0.207 0.000 1.141 39 F CA -0.406 57.487 58.000 -0.178 0.000 0.922 39 F CB 1.834 40.743 39.000 -0.151 0.000 1.194 39 F HN 0.045 nan 8.300 nan 0.000 0.443 40 E N 2.719 122.437 120.200 -0.804 0.000 2.429 40 E HA 0.537 4.887 4.350 0.000 0.000 0.276 40 E C -1.837 174.183 176.600 -0.966 0.000 0.953 40 E CA -0.806 55.168 56.400 -0.710 0.000 0.787 40 E CB 1.702 31.079 29.700 -0.538 0.000 1.307 40 E HN 0.517 nan 8.360 nan 0.000 0.458 41 N N 0.733 118.881 118.700 -0.920 0.000 2.324 41 N HA 0.396 5.136 4.740 0.000 0.000 0.285 41 N C -1.798 173.174 175.510 -0.898 0.000 1.076 41 N CA -0.445 52.046 53.050 -0.932 0.000 0.864 41 N CB 1.140 39.142 38.487 -0.809 0.000 1.632 41 N HN 0.334 nan 8.380 nan 0.000 0.478 42 Y N 0.491 120.630 120.300 -0.267 0.000 2.512 42 Y HA 0.575 5.125 4.550 0.000 0.000 0.348 42 Y C 0.216 176.054 175.900 -0.104 0.000 0.990 42 Y CA -0.895 57.114 58.100 -0.151 0.000 1.033 42 Y CB 1.293 39.691 38.460 -0.105 0.000 1.259 42 Y HN 0.289 nan 8.280 nan 0.000 0.461 43 I N 1.978 122.605 120.570 0.095 0.000 2.440 43 I HA 0.804 4.975 4.170 0.000 0.000 0.294 43 I C -0.023 176.131 176.117 0.062 0.000 0.995 43 I CA -0.628 60.715 61.300 0.072 0.000 1.306 43 I CB 1.157 39.180 38.000 0.038 0.000 1.407 43 I HN 0.653 nan 8.210 nan 0.000 0.501 44 A N 3.720 126.562 122.820 0.036 0.000 2.515 44 A HA 0.635 4.955 4.320 0.000 0.000 0.298 44 A C -1.413 176.158 177.584 -0.021 0.000 1.059 44 A CA -0.737 51.283 52.037 -0.028 0.000 0.698 44 A CB 1.316 20.256 19.000 -0.100 0.000 1.289 44 A HN 0.624 nan 8.150 nan 0.000 0.404 45 D N 0.496 120.871 120.400 -0.041 0.000 2.225 45 D HA 0.672 5.312 4.640 0.000 0.000 0.249 45 D C -0.643 175.636 176.300 -0.035 0.000 1.052 45 D CA 0.413 54.397 54.000 -0.027 0.000 0.909 45 D CB 1.865 42.649 40.800 -0.026 0.000 1.186 45 D HN 0.547 nan 8.370 nan 0.000 0.431 46 I N 0.215 120.777 120.570 -0.012 0.000 2.842 46 I HA 0.191 4.361 4.170 0.000 0.000 0.297 46 I C -1.626 174.494 176.117 0.005 0.000 1.380 46 I CA -0.652 60.645 61.300 -0.006 0.000 1.018 46 I CB 2.292 40.300 38.000 0.012 0.000 1.311 46 I HN 0.163 nan 8.210 nan 0.000 0.439 47 E N 5.578 125.781 120.200 0.005 0.000 2.158 47 E HA 0.717 5.067 4.350 0.000 0.000 0.271 47 E C -1.972 174.638 176.600 0.015 0.000 0.911 47 E CA -0.525 55.880 56.400 0.009 0.000 0.767 47 E CB 1.879 31.581 29.700 0.003 0.000 1.120 47 E HN 0.396 nan 8.360 nan 0.000 0.405 48 V N 4.925 124.850 119.914 0.019 0.000 2.752 48 V HA 0.187 4.308 4.120 0.000 0.000 0.302 48 V C -0.918 175.189 176.094 0.022 0.000 1.133 48 V CA -0.721 61.593 62.300 0.023 0.000 0.919 48 V CB 1.982 33.823 31.823 0.030 0.000 1.026 48 V HN 0.947 nan 8.190 nan 0.000 0.429 49 D N 3.821 124.234 120.400 0.022 0.000 2.945 49 D HA -0.193 4.447 4.640 0.000 0.000 0.225 49 D C 1.292 177.602 176.300 0.017 0.000 1.158 49 D CA 2.183 56.196 54.000 0.021 0.000 0.805 49 D CB -1.212 39.604 40.800 0.026 0.000 1.098 49 D HN 1.547 nan 8.370 nan 0.000 0.426 50 G N -0.690 108.119 108.800 0.014 0.000 2.363 50 G HA2 -0.377 3.583 3.960 0.000 0.000 0.238 50 G HA3 -0.377 3.583 3.960 0.000 0.000 0.238 50 G C 0.393 175.300 174.900 0.012 0.000 1.062 50 G CA 0.566 45.673 45.100 0.012 0.000 0.629 50 G HN 0.473 nan 8.290 nan 0.000 0.514 51 K N 1.261 121.669 120.400 0.014 0.000 2.326 51 K HA 0.337 4.658 4.320 0.000 0.000 0.275 51 K C 0.088 176.696 176.600 0.013 0.000 1.018 51 K CA -0.086 56.210 56.287 0.014 0.000 0.962 51 K CB 0.486 32.996 32.500 0.016 0.000 0.953 51 K HN 0.199 nan 8.250 nan 0.000 0.475 52 Q N 2.653 122.460 119.800 0.012 0.000 2.406 52 Q HA 0.195 4.535 4.340 0.000 0.000 0.242 52 Q C -0.728 175.281 176.000 0.014 0.000 1.036 52 Q CA -0.222 55.587 55.803 0.010 0.000 0.904 52 Q CB 1.080 29.823 28.738 0.008 0.000 1.244 52 Q HN 0.262 nan 8.270 nan 0.000 0.478 53 V N 2.863 122.787 119.914 0.016 0.000 2.459 53 V HA 0.228 4.348 4.120 0.000 0.000 0.295 53 V C 0.274 176.383 176.094 0.024 0.000 1.029 53 V CA -0.796 61.517 62.300 0.022 0.000 0.874 53 V CB 2.065 33.903 31.823 0.025 0.000 0.985 53 V HN 0.620 nan 8.190 nan 0.000 0.438 54 E N 4.129 124.347 120.200 0.030 0.000 2.354 54 E HA 0.455 4.805 4.350 0.000 0.000 0.269 54 E C -1.056 175.578 176.600 0.056 0.000 1.036 54 E CA -0.347 56.075 56.400 0.038 0.000 0.876 54 E CB 1.494 31.218 29.700 0.041 0.000 1.009 54 E HN 0.412 nan 8.360 nan 0.000 0.416 55 L N 2.106 123.370 121.223 0.069 0.000 2.372 55 L HA 0.358 4.698 4.340 0.000 0.000 0.273 55 L C -0.561 176.395 176.870 0.143 0.000 0.989 55 L CA -0.641 54.263 54.840 0.106 0.000 0.841 55 L CB 1.585 43.716 42.059 0.119 0.000 1.225 55 L HN 0.567 nan 8.230 nan 0.000 0.414 56 A N 5.856 128.788 122.820 0.187 0.000 2.347 56 A HA 0.574 4.894 4.320 0.000 0.000 0.287 56 A C -0.458 177.356 177.584 0.383 0.000 1.199 56 A CA -0.164 52.034 52.037 0.269 0.000 0.851 56 A CB -0.071 19.162 19.000 0.388 0.000 1.118 56 A HN 0.663 nan 8.150 nan 0.000 0.525 57 L N 2.856 124.263 121.223 0.306 0.000 2.272 57 L HA 0.393 4.733 4.340 0.000 0.000 0.289 57 L C -1.119 175.892 176.870 0.236 0.000 1.032 57 L CA -0.369 54.682 54.840 0.351 0.000 0.810 57 L CB 1.046 43.335 42.059 0.384 0.000 1.205 57 L HN 0.739 nan 8.230 nan 0.000 0.422 58 W N 2.445 123.721 121.300 -0.039 0.000 2.318 58 W HA 0.352 5.012 4.660 0.000 0.000 0.315 58 W C 0.045 176.465 176.519 -0.164 0.000 1.033 58 W CA -0.741 56.497 57.345 -0.177 0.000 1.275 58 W CB 0.860 30.219 29.460 -0.169 0.000 1.250 58 W HN 0.300 nan 8.180 nan 0.000 0.421 59 D N 1.460 121.798 120.400 -0.104 0.000 2.253 59 D HA 0.553 5.193 4.640 0.000 0.000 0.249 59 D C 0.050 176.257 176.300 -0.154 0.000 1.049 59 D CA 0.285 54.230 54.000 -0.091 0.000 0.929 59 D CB 1.493 42.221 40.800 -0.121 0.000 1.176 59 D HN 0.319 nan 8.370 nan 0.000 0.437 60 T N -1.191 113.307 114.554 -0.094 0.000 2.816 60 T HA 0.724 5.074 4.350 0.000 0.000 0.299 60 T C -0.996 173.669 174.700 -0.057 0.000 1.230 60 T CA -0.893 61.153 62.100 -0.090 0.000 1.007 60 T CB 0.954 69.779 68.868 -0.072 0.000 1.289 60 T HN 0.338 nan 8.240 nan 0.000 0.508 61 A N 0.336 123.127 122.820 -0.048 0.000 2.366 61 A HA 0.634 4.954 4.320 0.000 0.000 0.272 61 A C 1.438 179.115 177.584 0.155 0.000 1.135 61 A CA -0.021 52.014 52.037 -0.004 0.000 0.804 61 A CB -0.091 18.811 19.000 -0.163 0.000 1.064 61 A HN 1.344 nan 8.150 nan 0.000 0.499 62 G N 1.172 110.081 108.800 0.182 0.000 2.551 62 G HA2 0.047 4.007 3.960 0.000 0.000 0.216 62 G HA3 0.047 4.007 3.960 0.000 0.000 0.216 62 G C 0.614 175.751 174.900 0.395 0.000 1.137 62 G CA 0.024 45.294 45.100 0.283 0.000 0.798 62 G HN 0.791 nan 8.290 nan 0.000 0.536 63 Q N 0.520 120.529 119.800 0.349 0.000 2.332 63 Q HA 0.141 4.481 4.340 0.000 0.000 0.263 63 Q C 1.080 177.255 176.000 0.292 0.000 0.979 63 Q CA 0.149 56.147 55.803 0.325 0.000 0.885 63 Q CB 0.989 29.954 28.738 0.378 0.000 1.218 63 Q HN 0.701 nan 8.270 nan 0.000 0.405 64 E N 1.558 121.861 120.200 0.172 0.000 2.204 64 E HA -0.212 4.139 4.350 0.000 0.000 0.194 64 E C 0.090 176.714 176.600 0.041 0.000 0.989 64 E CA 1.370 57.827 56.400 0.095 0.000 0.824 64 E CB 0.019 29.738 29.700 0.032 0.000 0.756 64 E HN 0.561 nan 8.360 nan 0.000 0.477 65 D N 0.329 120.708 120.400 -0.034 0.000 2.311 65 D HA -0.177 4.463 4.640 0.000 0.000 0.212 65 D C 0.438 176.587 176.300 -0.252 0.000 0.972 65 D CA 1.002 54.886 54.000 -0.194 0.000 0.887 65 D CB -0.241 40.333 40.800 -0.376 0.000 0.915 65 D HN 0.458 nan 8.370 nan 0.000 0.497 66 Y N 0.114 120.449 120.300 0.057 0.000 2.607 66 Y HA 0.140 4.690 4.550 0.000 0.000 0.266 66 Y C 1.186 177.117 175.900 0.053 0.000 1.178 66 Y CA -0.489 57.643 58.100 0.054 0.000 1.226 66 Y CB 0.457 38.958 38.460 0.069 0.000 1.144 66 Y HN -0.191 nan 8.280 nan 0.000 0.528 67 D N 0.629 121.117 120.400 0.146 0.000 2.182 67 D HA -0.135 4.505 4.640 0.000 0.000 0.201 67 D C 1.679 178.030 176.300 0.084 0.000 0.986 67 D CA 1.290 55.357 54.000 0.111 0.000 0.847 67 D CB 0.065 40.900 40.800 0.058 0.000 0.942 67 D HN 0.400 nan 8.370 nan 0.000 0.467 68 R N -0.361 120.182 120.500 0.072 0.000 2.297 68 R HA 0.092 4.432 4.340 0.000 0.000 0.197 68 R C 1.852 178.177 176.300 0.042 0.000 0.943 68 R CA 0.003 56.134 56.100 0.052 0.000 1.038 68 R CB 0.159 30.485 30.300 0.044 0.000 0.957 68 R HN 0.134 nan 8.270 nan 0.000 0.484 69 L N 0.674 121.946 121.223 0.081 0.000 2.168 69 L HA 0.090 4.430 4.340 0.000 0.000 0.203 69 L C 2.303 179.177 176.870 0.005 0.000 1.078 69 L CA 1.385 56.267 54.840 0.070 0.000 0.780 69 L CB -0.314 41.843 42.059 0.164 0.000 0.939 69 L HN -0.112 nan 8.230 nan 0.000 0.451 70 R N 0.077 120.572 120.500 -0.008 0.000 2.119 70 R HA -0.169 4.171 4.340 0.000 0.000 0.246 70 R C -0.678 175.370 176.300 -0.420 0.000 1.146 70 R CA 2.232 58.242 56.100 -0.151 0.000 0.962 70 R CB -1.372 28.875 30.300 -0.089 0.000 0.863 70 R HN 0.352 nan 8.270 nan 0.000 0.442 71 P HA -0.109 nan 4.420 nan 0.000 0.225 71 P C 0.611 177.743 177.300 -0.281 0.000 1.148 71 P CA 0.956 63.727 63.100 -0.550 0.000 0.779 71 P CB -0.054 31.306 31.700 -0.566 0.000 0.780 72 L N -1.452 119.696 121.223 -0.125 0.000 2.447 72 L HA -0.128 4.212 4.340 0.000 0.000 0.225 72 L C 1.605 178.552 176.870 0.129 0.000 1.148 72 L CA 1.255 56.110 54.840 0.026 0.000 0.808 72 L CB -0.715 41.379 42.059 0.058 0.000 0.928 72 L HN 0.056 nan 8.230 nan 0.000 0.448 73 S N -2.298 113.385 115.700 -0.027 0.000 2.502 73 S HA 0.059 4.529 4.470 0.000 0.000 0.215 73 S C 1.651 176.112 174.600 -0.232 0.000 1.009 73 S CA -0.197 58.006 58.200 0.006 0.000 0.908 73 S CB 0.070 63.275 63.200 0.009 0.000 0.801 73 S HN 0.382 nan 8.310 nan 0.000 0.505 74 Y N 1.935 122.150 120.300 -0.141 0.000 2.314 74 Y HA 0.035 4.585 4.550 0.000 0.000 0.293 74 Y C -1.564 174.238 175.900 -0.163 0.000 1.129 74 Y CA -0.638 57.373 58.100 -0.148 0.000 1.201 74 Y CB -1.512 36.890 38.460 -0.098 0.000 0.999 74 Y HN 0.145 nan 8.280 nan 0.000 0.541 75 P HA -0.134 nan 4.420 nan 0.000 0.261 75 P C -0.351 176.884 177.300 -0.109 0.000 1.173 75 P CA 1.178 64.266 63.100 -0.020 0.000 0.760 75 P CB 0.129 31.818 31.700 -0.017 0.000 0.783 76 D N -0.106 120.262 120.400 -0.054 0.000 2.751 76 D HA -0.139 4.501 4.640 0.000 0.000 0.233 76 D C -0.373 175.856 176.300 -0.120 0.000 1.149 76 D CA 1.012 54.970 54.000 -0.070 0.000 0.682 76 D CB -1.423 39.341 40.800 -0.059 0.000 1.068 76 D HN 0.347 nan 8.370 nan 0.000 0.429 77 T N 0.502 114.986 114.554 -0.118 0.000 2.926 77 T HA 0.064 4.414 4.350 0.000 0.000 0.307 77 T C 1.320 175.974 174.700 -0.076 0.000 1.059 77 T CA -0.170 61.855 62.100 -0.125 0.000 1.122 77 T CB 1.183 70.008 68.868 -0.073 0.000 0.972 77 T HN 0.037 nan 8.240 nan 0.000 0.545 78 D N 0.426 120.784 120.400 -0.070 0.000 2.394 78 D HA 0.140 4.780 4.640 0.000 0.000 0.226 78 D C 0.572 176.832 176.300 -0.067 0.000 0.990 78 D CA 0.637 54.605 54.000 -0.054 0.000 0.902 78 D CB 0.443 41.219 40.800 -0.040 0.000 1.038 78 D HN 0.410 nan 8.370 nan 0.000 0.499 79 V N 0.367 120.240 119.914 -0.069 0.000 2.841 79 V HA 0.455 4.575 4.120 0.000 0.000 0.310 79 V C -0.586 175.473 176.094 -0.059 0.000 1.090 79 V CA -1.025 61.221 62.300 -0.090 0.000 0.930 79 V CB 2.968 34.710 31.823 -0.134 0.000 1.014 79 V HN -0.124 nan 8.190 nan 0.000 0.425 80 I N 4.076 124.615 120.570 -0.052 0.000 2.330 80 I HA 0.403 4.574 4.170 0.000 0.000 0.289 80 I C -0.406 175.686 176.117 -0.041 0.000 1.001 80 I CA -0.331 60.956 61.300 -0.021 0.000 1.193 80 I CB 1.586 39.591 38.000 0.007 0.000 1.345 80 I HN 0.553 nan 8.210 nan 0.000 0.461 81 L N 6.870 128.059 121.223 -0.057 0.000 2.312 81 L HA 0.349 4.689 4.340 0.000 0.000 0.287 81 L C 0.303 177.136 176.870 -0.061 0.000 1.091 81 L CA 0.088 54.876 54.840 -0.087 0.000 0.846 81 L CB 0.503 42.472 42.059 -0.149 0.000 1.219 81 L HN 0.539 nan 8.230 nan 0.000 0.439 82 M N 3.517 123.103 119.600 -0.024 0.000 2.108 82 M HA 0.340 4.820 4.480 0.000 0.000 0.354 82 M C -0.962 175.336 176.300 -0.003 0.000 1.229 82 M CA -0.032 55.252 55.300 -0.026 0.000 1.081 82 M CB 0.576 33.211 32.600 0.058 0.000 1.606 82 M HN 0.601 nan 8.290 nan 0.000 0.467 83 C N 5.612 124.860 119.300 -0.087 0.000 2.435 83 C HA 0.850 5.310 4.460 0.000 0.000 0.333 83 C C -0.615 174.423 174.990 0.080 0.000 1.202 83 C CA -0.720 58.270 59.018 -0.047 0.000 1.830 83 C CB 0.721 28.393 27.740 -0.113 0.000 2.326 83 C HN 0.887 nan 8.230 nan 0.000 0.507 84 F N -0.019 119.927 119.950 -0.007 0.000 2.645 84 F HA 0.739 5.266 4.527 0.000 0.000 0.310 84 F C -0.447 175.376 175.800 0.038 0.000 1.102 84 F CA -0.681 57.337 58.000 0.030 0.000 0.952 84 F CB 1.033 40.074 39.000 0.069 0.000 1.326 84 F HN 0.448 nan 8.300 nan 0.000 0.456 85 S N 1.464 117.208 115.700 0.073 0.000 2.554 85 S HA 0.479 4.949 4.470 0.000 0.000 0.278 85 S C 0.659 175.306 174.600 0.079 0.000 1.242 85 S CA -0.749 57.432 58.200 -0.031 0.000 1.051 85 S CB 0.715 63.936 63.200 0.034 0.000 0.986 85 S HN 0.723 nan 8.310 nan 0.000 0.502 86 I N 2.751 123.309 120.570 -0.020 0.000 3.176 86 I HA -0.031 4.139 4.170 0.000 0.000 0.275 86 I C 1.241 177.420 176.117 0.104 0.000 1.298 86 I CA 0.363 61.720 61.300 0.095 0.000 1.445 86 I CB -0.175 37.844 38.000 0.031 0.000 1.075 86 I HN 0.609 nan 8.210 nan 0.000 0.482 87 D N 0.392 120.837 120.400 0.076 0.000 2.264 87 D HA -0.081 4.560 4.640 0.000 0.000 0.208 87 D C 0.937 177.289 176.300 0.086 0.000 0.966 87 D CA 1.021 55.062 54.000 0.069 0.000 0.864 87 D CB 0.203 41.035 40.800 0.053 0.000 0.933 87 D HN 0.078 nan 8.370 nan 0.000 0.499 88 S N -0.279 115.500 115.700 0.131 0.000 2.312 88 S HA 0.229 4.699 4.470 0.000 0.000 0.173 88 S C -2.245 172.445 174.600 0.149 0.000 1.488 88 S CA -1.170 57.107 58.200 0.128 0.000 1.239 88 S CB 1.242 64.519 63.200 0.129 0.000 1.215 88 S HN -0.158 nan 8.310 nan 0.000 0.438 89 P HA 0.002 nan 4.420 nan 0.000 0.230 89 P C 0.386 177.701 177.300 0.024 0.000 1.158 89 P CA 0.741 63.873 63.100 0.052 0.000 0.769 89 P CB 0.179 31.898 31.700 0.031 0.000 0.807 90 D N 0.237 120.668 120.400 0.051 0.000 2.117 90 D HA -0.123 4.517 4.640 0.000 0.000 0.198 90 D C 2.197 178.540 176.300 0.072 0.000 0.982 90 D CA 1.793 55.822 54.000 0.049 0.000 0.828 90 D CB -0.692 40.142 40.800 0.057 0.000 0.967 90 D HN 0.244 nan 8.370 nan 0.000 0.464 91 S N -0.105 115.669 115.700 0.123 0.000 2.481 91 S HA -0.057 4.413 4.470 0.000 0.000 0.231 91 S C 1.796 176.483 174.600 0.146 0.000 0.996 91 S CA 0.182 58.498 58.200 0.193 0.000 0.942 91 S CB -0.225 63.127 63.200 0.254 0.000 0.768 91 S HN 0.217 nan 8.310 nan 0.000 0.520 92 L N 1.325 122.519 121.223 -0.049 0.000 2.270 92 L HA 0.301 4.641 4.340 0.000 0.000 0.210 92 L C 2.289 179.041 176.870 -0.196 0.000 1.104 92 L CA 1.509 56.098 54.840 -0.418 0.000 0.804 92 L CB -0.606 41.030 42.059 -0.706 0.000 0.937 92 L HN 0.122 nan 8.230 nan 0.000 0.450 93 E N 0.166 120.319 120.200 -0.079 0.000 2.150 93 E HA -0.154 4.196 4.350 0.000 0.000 0.193 93 E C 1.724 178.321 176.600 -0.005 0.000 0.985 93 E CA 0.936 57.310 56.400 -0.042 0.000 0.814 93 E CB -0.231 29.457 29.700 -0.022 0.000 0.752 93 E HN 0.504 nan 8.360 nan 0.000 0.466 94 N N 0.074 118.806 118.700 0.053 0.000 2.463 94 N HA -0.038 4.702 4.740 0.000 0.000 0.181 94 N C 1.410 177.022 175.510 0.171 0.000 1.078 94 N CA 0.139 53.234 53.050 0.075 0.000 0.902 94 N CB 0.062 38.624 38.487 0.124 0.000 0.970 94 N HN 0.188 nan 8.380 nan 0.000 0.451 95 I N 1.914 122.595 120.570 0.185 0.000 2.091 95 I HA -0.191 3.980 4.170 0.000 0.000 0.239 95 I C -0.685 175.510 176.117 0.131 0.000 1.061 95 I CA 1.707 63.133 61.300 0.211 0.000 1.317 95 I CB -2.082 35.943 38.000 0.041 0.000 1.031 95 I HN 0.078 nan 8.210 nan 0.000 0.401 96 P HA 0.003 nan 4.420 nan 0.000 0.252 96 P C 1.305 178.605 177.300 -0.001 0.000 1.218 96 P CA 0.869 63.979 63.100 0.018 0.000 0.807 96 P CB 0.386 32.078 31.700 -0.013 0.000 1.072 97 E N 0.560 120.750 120.200 -0.017 0.000 2.075 97 E HA -0.037 4.313 4.350 0.000 0.000 0.190 97 E C 2.055 178.595 176.600 -0.100 0.000 0.969 97 E CA 1.158 57.527 56.400 -0.051 0.000 0.815 97 E CB -0.056 29.612 29.700 -0.053 0.000 0.776 97 E HN -0.009 nan 8.360 nan 0.000 0.457 98 K N -1.593 118.702 120.400 -0.175 0.000 2.312 98 K HA 0.049 4.369 4.320 0.000 0.000 0.206 98 K C 1.941 178.363 176.600 -0.298 0.000 1.121 98 K CA 0.228 56.297 56.287 -0.365 0.000 0.923 98 K CB -0.252 31.811 32.500 -0.729 0.000 1.162 98 K HN 0.100 nan 8.250 nan 0.000 0.478 99 W N 1.497 122.838 121.300 0.069 0.000 2.407 99 W HA -0.080 4.581 4.660 0.000 0.000 0.305 99 W C 2.242 178.805 176.519 0.074 0.000 1.196 99 W CA 1.023 58.422 57.345 0.091 0.000 1.311 99 W CB -0.566 28.953 29.460 0.100 0.000 1.135 99 W HN 0.095 nan 8.180 nan 0.000 0.514 100 T N 1.309 116.018 114.554 0.257 0.000 2.580 100 T HA -0.204 4.146 4.350 0.000 0.000 0.265 100 T C -0.468 174.297 174.700 0.109 0.000 1.063 100 T CA 2.242 64.433 62.100 0.153 0.000 1.170 100 T CB -1.871 67.055 68.868 0.096 0.000 0.863 100 T HN -0.034 nan 8.240 nan 0.000 0.418 101 P HA -0.130 nan 4.420 nan 0.000 0.215 101 P C 1.443 178.786 177.300 0.071 0.000 1.157 101 P CA 1.447 64.573 63.100 0.043 0.000 0.874 101 P CB -0.089 31.614 31.700 0.005 0.000 0.790 102 E N -0.239 120.021 120.200 0.100 0.000 2.058 102 E HA -0.151 4.199 4.350 0.000 0.000 0.194 102 E C 1.968 178.697 176.600 0.215 0.000 0.997 102 E CA 1.319 57.839 56.400 0.200 0.000 0.801 102 E CB -0.391 29.470 29.700 0.269 0.000 0.746 102 E HN -0.087 nan 8.360 nan 0.000 0.450 103 V N 1.152 121.161 119.914 0.158 0.000 2.407 103 V HA -0.254 3.866 4.120 0.000 0.000 0.248 103 V C 2.178 178.264 176.094 -0.013 0.000 1.055 103 V CA 2.011 64.321 62.300 0.017 0.000 1.049 103 V CB -0.366 31.496 31.823 0.066 0.000 0.662 103 V HN 0.250 nan 8.190 nan 0.000 0.455 104 K N -1.200 119.219 120.400 0.031 0.000 2.167 104 K HA -0.118 4.203 4.320 0.000 0.000 0.203 104 K C 2.231 178.815 176.600 -0.028 0.000 1.052 104 K CA 0.879 57.167 56.287 0.002 0.000 0.956 104 K CB -0.292 32.214 32.500 0.011 0.000 0.735 104 K HN 0.518 nan 8.250 nan 0.000 0.451 105 H N -0.066 118.913 119.070 -0.151 0.000 2.387 105 H HA -0.090 4.467 4.556 0.000 0.000 0.299 105 H C 1.282 176.359 175.328 -0.419 0.000 1.090 105 H CA 1.671 57.522 56.048 -0.328 0.000 1.332 105 H CB 0.158 29.633 29.762 -0.478 0.000 1.386 105 H HN 0.150 nan 8.280 nan 0.000 0.516 106 F N -0.903 119.071 119.950 0.040 0.000 2.622 106 F HA 0.142 4.669 4.527 0.000 0.000 0.288 106 F C 1.321 177.044 175.800 -0.128 0.000 1.120 106 F CA -0.048 57.935 58.000 -0.029 0.000 1.423 106 F CB 0.607 39.568 39.000 -0.065 0.000 1.127 106 F HN 0.037 nan 8.300 nan 0.000 0.588 107 C N 2.761 122.045 119.300 -0.025 0.000 2.955 107 C HA 0.366 4.826 4.460 0.000 0.000 0.262 107 C C -2.275 172.691 174.990 -0.040 0.000 1.279 107 C CA -1.964 57.025 59.018 -0.050 0.000 1.615 107 C CB -1.194 26.485 27.740 -0.101 0.000 1.755 107 C HN -0.032 nan 8.230 nan 0.000 0.452 108 P HA 0.097 nan 4.420 nan 0.000 0.268 108 P C 0.358 177.646 177.300 -0.021 0.000 1.205 108 P CA 0.934 64.011 63.100 -0.039 0.000 0.771 108 P CB 0.465 32.133 31.700 -0.054 0.000 0.858 109 N N -1.559 117.136 118.700 -0.009 0.000 2.732 109 N HA -0.135 4.605 4.740 0.000 0.000 0.250 109 N C -0.399 175.117 175.510 0.010 0.000 1.097 109 N CA 0.686 53.739 53.050 0.005 0.000 0.812 109 N CB -1.867 36.620 38.487 0.001 0.000 1.148 109 N HN 0.238 nan 8.380 nan 0.000 0.572 110 V N 2.898 122.812 119.914 -0.000 0.000 2.406 110 V HA 0.230 4.351 4.120 0.000 0.000 0.272 110 V C -1.576 174.522 176.094 0.007 0.000 1.043 110 V CA -1.132 61.164 62.300 -0.007 0.000 0.915 110 V CB 1.262 33.069 31.823 -0.026 0.000 0.988 110 V HN -0.023 nan 8.190 nan 0.000 0.466 111 P HA 0.122 nan 4.420 nan 0.000 0.264 111 P C -0.665 176.643 177.300 0.013 0.000 1.183 111 P CA 0.367 63.493 63.100 0.042 0.000 0.763 111 P CB 0.576 32.244 31.700 -0.053 0.000 0.807 112 I N 3.535 124.151 120.570 0.077 0.000 2.378 112 I HA 0.333 4.503 4.170 0.000 0.000 0.291 112 I C 0.468 176.648 176.117 0.105 0.000 0.992 112 I CA -0.762 60.577 61.300 0.065 0.000 1.154 112 I CB 1.348 39.397 38.000 0.080 0.000 1.315 112 I HN 0.139 nan 8.210 nan 0.000 0.448 113 I N 6.961 127.560 120.570 0.048 0.000 2.307 113 I HA 0.166 4.336 4.170 0.000 0.000 0.287 113 I C -0.318 175.852 176.117 0.090 0.000 1.054 113 I CA -0.591 60.750 61.300 0.069 0.000 1.218 113 I CB 1.093 39.069 38.000 -0.039 0.000 1.398 113 I HN 0.384 nan 8.210 nan 0.000 0.475 114 L N 8.989 130.319 121.223 0.179 0.000 2.433 114 L HA 0.335 4.675 4.340 0.000 0.000 0.275 114 L C -0.393 176.661 176.870 0.306 0.000 1.128 114 L CA 0.389 55.386 54.840 0.261 0.000 0.875 114 L CB 0.898 43.144 42.059 0.311 0.000 1.171 114 L HN 0.412 nan 8.230 nan 0.000 0.463 115 V N 5.806 125.823 119.914 0.172 0.000 2.531 115 V HA 0.855 4.975 4.120 0.000 0.000 0.301 115 V C 0.183 176.173 176.094 -0.174 0.000 1.034 115 V CA 0.020 62.321 62.300 0.001 0.000 0.865 115 V CB 1.553 33.306 31.823 -0.116 0.000 0.995 115 V HN 0.875 nan 8.190 nan 0.000 0.424 116 G N 5.292 113.897 108.800 -0.325 0.000 2.322 116 G HA2 0.448 4.408 3.960 0.000 0.000 0.309 116 G HA3 0.448 4.408 3.960 0.000 0.000 0.309 116 G C -0.445 174.189 174.900 -0.443 0.000 1.121 116 G CA -0.593 44.002 45.100 -0.842 0.000 0.886 116 G HN 0.722 nan 8.290 nan 0.000 0.447 117 N N 0.604 119.060 118.700 -0.406 0.000 2.478 117 N HA 0.293 5.034 4.740 0.000 0.000 0.275 117 N C 0.405 175.826 175.510 -0.149 0.000 1.221 117 N CA -0.483 52.443 53.050 -0.207 0.000 0.979 117 N CB 1.042 39.444 38.487 -0.142 0.000 1.202 117 N HN 0.613 nan 8.380 nan 0.000 0.564 118 K N -0.712 119.632 120.400 -0.093 0.000 3.209 118 K HA -0.256 4.064 4.320 0.000 0.000 0.289 118 K C 0.831 177.396 176.600 -0.059 0.000 1.191 118 K CA 0.756 57.003 56.287 -0.067 0.000 0.851 118 K CB -0.956 31.519 32.500 -0.041 0.000 1.242 118 K HN 0.561 nan 8.250 nan 0.000 0.480 119 K N 2.021 122.380 120.400 -0.069 0.000 2.184 119 K HA -0.293 4.027 4.320 0.000 0.000 0.210 119 K C 1.617 178.197 176.600 -0.034 0.000 1.048 119 K CA 2.448 58.707 56.287 -0.047 0.000 0.931 119 K CB -0.161 32.304 32.500 -0.058 0.000 0.718 119 K HN 0.512 nan 8.250 nan 0.000 0.465 120 D N 0.407 120.778 120.400 -0.048 0.000 2.221 120 D HA -0.223 4.417 4.640 0.000 0.000 0.204 120 D C 1.558 177.843 176.300 -0.025 0.000 0.982 120 D CA 1.034 55.008 54.000 -0.044 0.000 0.857 120 D CB -0.302 40.455 40.800 -0.071 0.000 0.934 120 D HN 0.375 nan 8.370 nan 0.000 0.475 121 L N 0.049 121.261 121.223 -0.018 0.000 2.627 121 L HA 0.169 4.509 4.340 0.000 0.000 0.232 121 L C 2.448 179.328 176.870 0.017 0.000 1.150 121 L CA -0.230 54.612 54.840 0.004 0.000 0.917 121 L CB -0.187 41.880 42.059 0.012 0.000 1.104 121 L HN -0.091 nan 8.230 nan 0.000 0.445 122 R N 0.688 121.195 120.500 0.012 0.000 2.189 122 R HA -0.107 4.233 4.340 0.000 0.000 0.218 122 R C 0.780 177.093 176.300 0.021 0.000 1.074 122 R CA 1.132 57.245 56.100 0.022 0.000 0.991 122 R CB 0.258 30.571 30.300 0.023 0.000 0.883 122 R HN 0.315 nan 8.270 nan 0.000 0.457 123 Q N -0.383 119.427 119.800 0.016 0.000 2.106 123 Q HA 0.159 4.499 4.340 0.000 0.000 0.273 123 Q C -1.378 174.635 176.000 0.021 0.000 0.853 123 Q CA -0.163 55.650 55.803 0.017 0.000 1.118 123 Q CB 1.175 29.921 28.738 0.013 0.000 1.240 123 Q HN 0.120 nan 8.270 nan 0.000 0.445 124 D N 1.450 121.866 120.400 0.028 0.000 2.357 124 D HA -0.069 4.571 4.640 0.000 0.000 0.265 124 D C 1.284 177.622 176.300 0.063 0.000 1.334 124 D CA 0.195 54.223 54.000 0.046 0.000 0.984 124 D CB 0.676 41.510 40.800 0.057 0.000 1.077 124 D HN 0.293 nan 8.370 nan 0.000 0.514 125 E N 2.796 123.029 120.200 0.056 0.000 2.236 125 E HA -0.395 3.955 4.350 0.000 0.000 0.205 125 E C 1.254 177.895 176.600 0.069 0.000 1.028 125 E CA 1.843 58.274 56.400 0.052 0.000 0.827 125 E CB -0.214 29.514 29.700 0.047 0.000 0.735 125 E HN 0.768 nan 8.360 nan 0.000 0.470 126 H N -0.466 118.609 119.070 0.008 0.000 2.326 126 H HA -0.065 4.491 4.556 0.000 0.000 0.301 126 H C 1.942 177.278 175.328 0.013 0.000 1.081 126 H CA 2.846 58.901 56.048 0.010 0.000 1.334 126 H CB -0.418 29.351 29.762 0.011 0.000 1.385 126 H HN 0.387 nan 8.280 nan 0.000 0.504 127 T N -0.714 113.865 114.554 0.043 0.000 2.746 127 T HA -0.192 4.158 4.350 0.000 0.000 0.267 127 T C 2.117 176.787 174.700 -0.051 0.000 1.039 127 T CA 1.398 63.492 62.100 -0.011 0.000 1.142 127 T CB -0.285 68.611 68.868 0.047 0.000 0.866 127 T HN 0.283 nan 8.240 nan 0.000 0.444 128 R N 0.951 121.435 120.500 -0.027 0.000 2.066 128 R HA 0.033 4.373 4.340 0.000 0.000 0.232 128 R C 2.819 179.087 176.300 -0.053 0.000 1.131 128 R CA 1.090 57.175 56.100 -0.025 0.000 0.955 128 R CB -0.141 30.155 30.300 -0.006 0.000 0.851 128 R HN 0.320 nan 8.270 nan 0.000 0.432 129 R N 0.053 120.507 120.500 -0.077 0.000 2.096 129 R HA -0.105 4.235 4.340 0.000 0.000 0.235 129 R C 2.173 178.388 176.300 -0.142 0.000 1.127 129 R CA 1.358 57.401 56.100 -0.095 0.000 0.968 129 R CB -0.015 30.233 30.300 -0.087 0.000 0.861 129 R HN 0.254 nan 8.270 nan 0.000 0.440 130 E N 0.450 120.509 120.200 -0.235 0.000 2.107 130 E HA -0.112 4.238 4.350 0.000 0.000 0.191 130 E C 1.839 178.381 176.600 -0.096 0.000 0.982 130 E CA 0.887 57.161 56.400 -0.210 0.000 0.809 130 E CB 0.063 29.585 29.700 -0.297 0.000 0.756 130 E HN 0.347 nan 8.360 nan 0.000 0.459 131 L N 0.463 121.643 121.223 -0.071 0.000 2.552 131 L HA -0.014 4.327 4.340 0.000 0.000 0.227 131 L C 2.263 179.119 176.870 -0.025 0.000 1.146 131 L CA 0.185 55.006 54.840 -0.031 0.000 0.858 131 L CB -0.329 41.723 42.059 -0.012 0.000 0.969 131 L HN 0.024 nan 8.230 nan 0.000 0.451 132 A N 0.953 123.752 122.820 -0.035 0.000 1.835 132 A HA -0.240 4.080 4.320 0.000 0.000 0.215 132 A C 2.227 179.800 177.584 -0.019 0.000 1.199 132 A CA 1.733 53.756 52.037 -0.024 0.000 0.615 132 A CB -0.394 18.589 19.000 -0.028 0.000 0.838 132 A HN 0.301 nan 8.150 nan 0.000 0.444 133 K N -1.110 119.276 120.400 -0.023 0.000 2.108 133 K HA -0.251 4.069 4.320 0.000 0.000 0.219 133 K C 1.558 178.153 176.600 -0.008 0.000 1.054 133 K CA 2.049 58.328 56.287 -0.014 0.000 0.945 133 K CB -0.454 32.037 32.500 -0.016 0.000 0.728 133 K HN 0.414 nan 8.250 nan 0.000 0.462 134 M N 0.809 120.405 119.600 -0.007 0.000 2.563 134 M HA 0.054 4.534 4.480 0.000 0.000 0.231 134 M C -0.376 175.924 176.300 -0.001 0.000 1.136 134 M CA 0.615 55.914 55.300 -0.001 0.000 1.026 134 M CB -0.414 32.188 32.600 0.002 0.000 1.597 134 M HN 0.115 nan 8.290 nan 0.000 0.495 135 K N 1.460 121.859 120.400 -0.003 0.000 3.244 135 K HA -0.204 4.117 4.320 0.000 0.000 0.270 135 K C -0.410 176.190 176.600 0.000 0.000 1.016 135 K CA 0.568 56.853 56.287 -0.002 0.000 0.754 135 K CB -1.793 30.707 32.500 -0.001 0.000 1.326 135 K HN 0.549 nan 8.250 nan 0.000 0.465 136 Q N -0.166 119.634 119.800 0.000 0.000 2.615 136 Q HA 0.489 4.829 4.340 0.000 0.000 0.298 136 Q C -0.637 175.367 176.000 0.006 0.000 1.023 136 Q CA -1.118 54.688 55.803 0.005 0.000 0.768 136 Q CB 2.376 31.119 28.738 0.009 0.000 1.500 136 Q HN 0.392 nan 8.270 nan 0.000 0.441 137 E N -0.943 119.265 120.200 0.013 0.000 2.459 137 E HA 0.619 4.969 4.350 0.000 0.000 0.275 137 E C -2.813 173.806 176.600 0.031 0.000 0.987 137 E CA -2.166 54.244 56.400 0.017 0.000 0.828 137 E CB 0.773 30.482 29.700 0.016 0.000 1.428 137 E HN 0.148 nan 8.360 nan 0.000 0.457 138 P HA 0.061 nan 4.420 nan 0.000 0.271 138 P C -0.625 176.717 177.300 0.071 0.000 1.218 138 P CA -0.445 62.689 63.100 0.057 0.000 0.780 138 P CB 0.465 32.195 31.700 0.050 0.000 0.901 139 V N 3.500 123.479 119.914 0.109 0.000 2.540 139 V HA -0.005 4.116 4.120 0.000 0.000 0.297 139 V C 1.130 177.300 176.094 0.126 0.000 1.024 139 V CA 0.240 62.619 62.300 0.132 0.000 1.105 139 V CB -0.587 31.391 31.823 0.259 0.000 0.938 139 V HN 0.500 nan 8.190 nan 0.000 0.482 140 R N 3.602 124.157 120.500 0.091 0.000 2.410 140 R HA 0.221 4.561 4.340 0.000 0.000 0.288 140 R C 1.600 177.971 176.300 0.119 0.000 1.051 140 R CA 0.235 56.388 56.100 0.088 0.000 1.021 140 R CB 1.057 31.390 30.300 0.055 0.000 1.032 140 R HN 0.905 nan 8.270 nan 0.000 0.481 141 S N 2.878 118.668 115.700 0.150 0.000 2.407 141 S HA -0.283 4.187 4.470 0.000 0.000 0.235 141 S C 1.499 176.189 174.600 0.149 0.000 1.036 141 S CA 1.625 59.967 58.200 0.235 0.000 1.013 141 S CB -0.408 62.928 63.200 0.227 0.000 0.820 141 S HN 0.872 nan 8.310 nan 0.000 0.476 142 E N 1.911 122.159 120.200 0.079 0.000 2.204 142 E HA -0.210 4.140 4.350 0.000 0.000 0.194 142 E C 1.665 178.247 176.600 -0.030 0.000 0.989 142 E CA 1.245 57.662 56.400 0.027 0.000 0.824 142 E CB -0.347 29.368 29.700 0.024 0.000 0.756 142 E HN 0.731 nan 8.360 nan 0.000 0.477 143 E N 0.750 120.936 120.200 -0.024 0.000 2.106 143 E HA -0.087 4.264 4.350 0.000 0.000 0.192 143 E C 2.102 178.606 176.600 -0.160 0.000 0.984 143 E CA 0.988 57.346 56.400 -0.069 0.000 0.806 143 E CB -0.236 29.441 29.700 -0.038 0.000 0.750 143 E HN 0.479 nan 8.360 nan 0.000 0.458 144 G N 1.366 110.053 108.800 -0.187 0.000 2.453 144 G HA2 -0.304 3.656 3.960 0.000 0.000 0.215 144 G HA3 -0.304 3.656 3.960 0.000 0.000 0.215 144 G C 1.480 175.895 174.900 -0.809 0.000 1.201 144 G CA 0.850 45.622 45.100 -0.547 0.000 0.784 144 G HN 0.089 nan 8.290 nan 0.000 0.545 145 R N 0.399 120.514 120.500 -0.642 0.000 2.112 145 R HA -0.114 4.227 4.340 0.000 0.000 0.242 145 R C 2.345 178.529 176.300 -0.195 0.000 1.137 145 R CA 1.801 57.715 56.100 -0.309 0.000 0.944 145 R CB -0.448 29.832 30.300 -0.034 0.000 0.857 145 R HN 0.254 nan 8.270 nan 0.000 0.435 146 D N 0.175 120.484 120.400 -0.150 0.000 2.133 146 D HA -0.203 4.437 4.640 0.000 0.000 0.195 146 D C 1.752 177.984 176.300 -0.114 0.000 0.997 146 D CA 1.343 55.282 54.000 -0.102 0.000 0.840 146 D CB -0.180 40.571 40.800 -0.082 0.000 0.947 146 D HN 0.084 nan 8.370 nan 0.000 0.452 147 M N 0.588 120.088 119.600 -0.167 0.000 2.229 147 M HA -0.022 4.459 4.480 0.000 0.000 0.264 147 M C 1.840 178.078 176.300 -0.102 0.000 1.063 147 M CA 1.033 56.246 55.300 -0.145 0.000 1.114 147 M CB -0.239 32.238 32.600 -0.205 0.000 1.387 147 M HN -0.003 nan 8.290 nan 0.000 0.420 148 A N 0.016 122.759 122.820 -0.128 0.000 1.902 148 A HA -0.179 4.142 4.320 0.000 0.000 0.217 148 A C 2.109 179.687 177.584 -0.011 0.000 1.181 148 A CA 1.965 53.981 52.037 -0.034 0.000 0.623 148 A CB -0.967 18.032 19.000 -0.001 0.000 0.818 148 A HN 0.623 nan 8.150 nan 0.000 0.443 149 N N -0.780 117.902 118.700 -0.031 0.000 2.244 149 N HA -0.113 4.627 4.740 0.000 0.000 0.183 149 N C 1.950 177.450 175.510 -0.018 0.000 1.016 149 N CA 0.853 53.891 53.050 -0.020 0.000 0.866 149 N CB -0.304 38.168 38.487 -0.025 0.000 0.980 149 N HN 0.482 nan 8.380 nan 0.000 0.430 150 R N 1.184 121.667 120.500 -0.027 0.000 2.066 150 R HA -0.044 4.296 4.340 0.000 0.000 0.232 150 R C 2.009 178.304 176.300 -0.008 0.000 1.131 150 R CA 1.020 57.106 56.100 -0.023 0.000 0.955 150 R CB -0.196 30.082 30.300 -0.036 0.000 0.851 150 R HN 0.289 nan 8.270 nan 0.000 0.432 151 I N -1.626 118.945 120.570 0.001 0.000 3.646 151 I HA 0.153 4.323 4.170 0.000 0.000 0.301 151 I C -0.037 176.098 176.117 0.029 0.000 1.276 151 I CA 0.134 61.446 61.300 0.021 0.000 1.254 151 I CB 0.303 38.327 38.000 0.039 0.000 1.020 151 I HN -0.103 nan 8.210 nan 0.000 0.473 152 S N 1.347 117.059 115.700 0.020 0.000 3.628 152 S HA -0.153 4.317 4.470 0.000 0.000 0.373 152 S C 0.663 175.292 174.600 0.048 0.000 0.968 152 S CA 0.356 58.571 58.200 0.023 0.000 1.215 152 S CB -1.437 61.774 63.200 0.018 0.000 0.912 152 S HN 0.896 nan 8.310 nan 0.000 0.495 153 A N 0.269 123.128 122.820 0.064 0.000 2.296 153 A HA 0.729 5.049 4.320 0.000 0.000 0.264 153 A C 0.736 178.404 177.584 0.140 0.000 1.097 153 A CA 0.022 52.128 52.037 0.115 0.000 0.811 153 A CB 0.179 19.256 19.000 0.129 0.000 1.072 153 A HN 0.531 nan 8.150 nan 0.000 0.495 154 F N 0.399 120.371 119.950 0.037 0.000 2.098 154 F HA 0.319 4.846 4.527 0.000 0.000 0.294 154 F C 1.284 177.107 175.800 0.039 0.000 1.107 154 F CA 1.926 59.944 58.000 0.029 0.000 1.234 154 F CB -0.066 38.944 39.000 0.018 0.000 1.002 154 F HN 0.708 nan 8.300 nan 0.000 0.472 155 G N -2.387 106.602 108.800 0.315 0.000 2.749 155 G HA2 0.407 4.367 3.960 0.000 0.000 0.300 155 G HA3 0.407 4.367 3.960 0.000 0.000 0.300 155 G C -2.396 172.659 174.900 0.259 0.000 1.352 155 G CA -0.344 44.881 45.100 0.209 0.000 0.789 155 G HN 0.163 nan 8.290 nan 0.000 0.509 156 Y N -0.419 119.926 120.300 0.075 0.000 2.470 156 Y HA 0.801 5.351 4.550 0.000 0.000 0.341 156 Y C -1.630 174.297 175.900 0.045 0.000 1.021 156 Y CA -1.136 57.005 58.100 0.069 0.000 1.025 156 Y CB 1.688 40.197 38.460 0.081 0.000 1.266 156 Y HN 0.537 nan 8.280 nan 0.000 0.448 157 L N 4.842 125.706 121.223 -0.599 0.000 2.393 157 L HA 0.588 4.928 4.340 0.000 0.000 0.260 157 L C -1.072 175.424 176.870 -0.623 0.000 1.002 157 L CA -1.015 53.475 54.840 -0.583 0.000 0.818 157 L CB 2.781 44.687 42.059 -0.255 0.000 1.369 157 L HN 0.686 nan 8.230 nan 0.000 0.412 158 E N 0.713 120.644 120.200 -0.449 0.000 2.244 158 E HA 0.692 5.042 4.350 0.000 0.000 0.266 158 E C -1.277 175.216 176.600 -0.178 0.000 0.914 158 E CA -0.631 55.599 56.400 -0.283 0.000 0.794 158 E CB 2.641 32.222 29.700 -0.198 0.000 1.210 158 E HN 0.679 nan 8.360 nan 0.000 0.414 159 C N -0.685 118.529 119.300 -0.143 0.000 3.307 159 C HA 0.711 5.171 4.460 0.000 0.000 0.333 159 C C -0.791 174.148 174.990 -0.086 0.000 1.291 159 C CA -0.962 57.998 59.018 -0.098 0.000 1.273 159 C CB 1.206 28.898 27.740 -0.079 0.000 1.580 159 C HN 0.588 nan 8.230 nan 0.000 0.481 160 S N 0.522 116.179 115.700 -0.071 0.000 2.667 160 S HA 0.621 5.091 4.470 0.000 0.000 0.304 160 S C 0.947 175.502 174.600 -0.074 0.000 1.135 160 S CA 0.324 58.475 58.200 -0.082 0.000 1.125 160 S CB 0.959 64.102 63.200 -0.095 0.000 0.996 160 S HN 1.937 nan 8.310 nan 0.000 0.474 161 A N 5.015 127.808 122.820 -0.045 0.000 1.986 161 A HA -0.129 4.191 4.320 0.000 0.000 0.220 161 A C 2.017 179.523 177.584 -0.131 0.000 1.171 161 A CA 1.944 53.982 52.037 0.002 0.000 0.640 161 A CB -0.461 18.615 19.000 0.127 0.000 0.811 161 A HN 0.806 nan 8.150 nan 0.000 0.451 162 K N -0.702 119.490 120.400 -0.347 0.000 2.057 162 K HA -0.133 4.187 4.320 0.000 0.000 0.206 162 K C 2.017 178.409 176.600 -0.347 0.000 1.050 162 K CA 1.950 57.834 56.287 -0.672 0.000 0.935 162 K CB -0.212 31.869 32.500 -0.699 0.000 0.715 162 K HN 0.602 nan 8.250 nan 0.000 0.439 163 T N -2.761 111.669 114.554 -0.207 0.000 3.037 163 T HA 0.206 4.556 4.350 0.000 0.000 0.251 163 T C 0.638 175.287 174.700 -0.086 0.000 1.079 163 T CA 0.323 62.346 62.100 -0.129 0.000 1.067 163 T CB 0.117 68.925 68.868 -0.100 0.000 0.948 163 T HN 0.326 nan 8.240 nan 0.000 0.496 164 K N -0.012 120.342 120.400 -0.077 0.000 3.573 164 K HA -0.158 4.162 4.320 0.000 0.000 0.280 164 K C 0.116 176.696 176.600 -0.034 0.000 1.257 164 K CA 0.999 57.261 56.287 -0.042 0.000 0.990 164 K CB -1.493 30.986 32.500 -0.035 0.000 1.297 164 K HN 0.709 nan 8.250 nan 0.000 0.488 165 E N 0.717 120.890 120.200 -0.045 0.000 2.558 165 E HA 0.067 4.418 4.350 0.000 0.000 0.255 165 E C 1.204 177.781 176.600 -0.038 0.000 0.968 165 E CA 1.286 57.662 56.400 -0.040 0.000 0.939 165 E CB 0.143 29.815 29.700 -0.047 0.000 0.921 165 E HN 0.403 nan 8.360 nan 0.000 0.477 166 G N 2.775 111.557 108.800 -0.030 0.000 2.212 166 G HA2 -0.340 3.620 3.960 0.000 0.000 0.266 166 G HA3 -0.340 3.620 3.960 0.000 0.000 0.266 166 G C 0.889 175.782 174.900 -0.011 0.000 0.978 166 G CA 0.363 45.442 45.100 -0.035 0.000 0.632 166 G HN 0.483 nan 8.290 nan 0.000 0.537 167 V N 1.647 121.571 119.914 0.018 0.000 2.261 167 V HA -0.173 3.947 4.120 0.000 0.000 0.246 167 V C 2.827 179.019 176.094 0.164 0.000 1.047 167 V CA 2.756 65.109 62.300 0.088 0.000 1.015 167 V CB -0.562 31.307 31.823 0.076 0.000 0.642 167 V HN 0.575 nan 8.190 nan 0.000 0.446 168 R N 0.254 120.812 120.500 0.097 0.000 2.105 168 R HA -0.240 4.101 4.340 0.000 0.000 0.239 168 R C 2.196 178.565 176.300 0.115 0.000 1.135 168 R CA 2.128 58.290 56.100 0.102 0.000 0.967 168 R CB -0.227 30.096 30.300 0.037 0.000 0.861 168 R HN 0.556 nan 8.270 nan 0.000 0.442 169 E N -0.032 120.204 120.200 0.060 0.000 2.118 169 E HA -0.137 4.213 4.350 0.000 0.000 0.195 169 E C 1.935 178.546 176.600 0.018 0.000 0.992 169 E CA 1.424 57.842 56.400 0.029 0.000 0.804 169 E CB -0.093 29.604 29.700 -0.006 0.000 0.741 169 E HN 0.117 nan 8.360 nan 0.000 0.458 170 V N 0.023 119.939 119.914 0.004 0.000 2.490 170 V HA -0.213 3.907 4.120 0.000 0.000 0.250 170 V C 1.481 177.432 176.094 -0.237 0.000 1.061 170 V CA 1.529 63.746 62.300 -0.137 0.000 1.064 170 V CB -0.386 31.309 31.823 -0.214 0.000 0.670 170 V HN 0.240 nan 8.190 nan 0.000 0.461 171 F N -0.204 119.727 119.950 -0.030 0.000 2.619 171 F HA 0.101 4.628 4.527 0.000 0.000 0.293 171 F C 2.249 178.033 175.800 -0.027 0.000 1.119 171 F CA 0.449 58.431 58.000 -0.029 0.000 1.445 171 F CB -0.160 38.823 39.000 -0.028 0.000 1.119 171 F HN 0.151 nan 8.300 nan 0.000 0.573 172 E N 0.235 120.509 120.200 0.124 0.000 2.028 172 E HA -0.253 4.097 4.350 0.000 0.000 0.191 172 E C 2.195 178.811 176.600 0.027 0.000 0.988 172 E CA 1.407 57.848 56.400 0.067 0.000 0.799 172 E CB -0.278 29.456 29.700 0.057 0.000 0.755 172 E HN 0.346 nan 8.360 nan 0.000 0.447 173 M N 0.833 120.439 119.600 0.010 0.000 2.108 173 M HA -0.217 4.263 4.480 0.000 0.000 0.261 173 M C 2.317 178.555 176.300 -0.105 0.000 1.066 173 M CA 1.736 57.040 55.300 0.006 0.000 1.107 173 M CB -0.111 32.507 32.600 0.030 0.000 1.356 173 M HN 0.152 nan 8.290 nan 0.000 0.406 174 A N -0.306 122.429 122.820 -0.142 0.000 1.892 174 A HA -0.203 4.117 4.320 0.000 0.000 0.218 174 A C 2.063 179.549 177.584 -0.163 0.000 1.188 174 A CA 2.508 54.426 52.037 -0.199 0.000 0.631 174 A CB -1.409 17.464 19.000 -0.211 0.000 0.822 174 A HN 0.584 nan 8.150 nan 0.000 0.447 175 T N 0.388 114.905 114.554 -0.062 0.000 2.684 175 T HA -0.181 4.169 4.350 0.000 0.000 0.267 175 T C 1.907 176.570 174.700 -0.062 0.000 1.036 175 T CA 1.808 63.889 62.100 -0.031 0.000 1.148 175 T CB -0.341 68.543 68.868 0.026 0.000 0.863 175 T HN 0.742 nan 8.240 nan 0.000 0.436 176 R N 1.615 122.082 120.500 -0.054 0.000 2.189 176 R HA 0.302 4.642 4.340 0.000 0.000 0.218 176 R C 2.631 178.875 176.300 -0.095 0.000 1.074 176 R CA 0.876 56.969 56.100 -0.010 0.000 0.991 176 R CB -0.477 29.869 30.300 0.076 0.000 0.883 176 R HN 0.321 nan 8.270 nan 0.000 0.457 177 A N 1.806 124.379 122.820 -0.411 0.000 1.902 177 A HA -0.051 4.269 4.320 0.000 0.000 0.217 177 A C 2.386 179.758 177.584 -0.353 0.000 1.181 177 A CA 1.495 53.014 52.037 -0.863 0.000 0.623 177 A CB -1.044 17.212 19.000 -1.239 0.000 0.818 177 A HN 0.469 nan 8.150 nan 0.000 0.443 178 G N -1.579 107.096 108.800 -0.208 0.000 2.776 178 G HA2 0.348 4.308 3.960 0.000 0.000 0.209 178 G HA3 0.348 4.308 3.960 0.000 0.000 0.209 178 G C 0.323 175.196 174.900 -0.044 0.000 1.145 178 G CA 0.326 45.365 45.100 -0.101 0.000 0.791 178 G HN 0.256 nan 8.290 nan 0.000 0.530 179 L N 0.000 121.205 121.223 -0.029 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.845 54.840 0.009 0.000 0.813 179 L CB 0.000 42.068 42.059 0.015 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502