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 3lwn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAAIRKKLVI VGDGACGKTC LLIVFSKDQF PEVYVPTVFE NYVADIEVDG DATA SEQUENCE KQVELALWDT AGQEDYDRLR PLSYPDTDVI LMCFSIDSPD SLENIPEKWT DATA SEQUENCE PEVKHFCPNV PIILVGNKKD LRNDEHTRRE LAKMKQEPVK PEEGRDMANR DATA SEQUENCE IGAFGYMECS AKTKDGVREV FEMATRAALQ A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 A N 2.336 125.161 122.820 0.009 0.000 2.524 2 A HA 0.686 5.204 4.320 0.330 0.000 0.250 2 A C 0.731 178.322 177.584 0.012 0.000 1.078 2 A CA 0.442 52.485 52.037 0.010 0.000 0.761 2 A CB -0.277 18.729 19.000 0.010 0.000 1.012 2 A HN 1.014 nan 8.150 nan 0.000 0.500 3 A N 3.059 125.887 122.820 0.013 0.000 2.565 3 A HA 0.363 4.881 4.320 0.330 0.000 0.237 3 A C 0.307 177.903 177.584 0.020 0.000 1.053 3 A CA 0.113 52.159 52.037 0.016 0.000 0.755 3 A CB -0.304 18.705 19.000 0.015 0.000 0.980 3 A HN 0.762 nan 8.150 nan 0.000 0.506 4 I N 2.596 123.180 120.570 0.023 0.000 2.416 4 I HA 0.244 4.612 4.170 0.330 0.000 0.288 4 I C 0.710 176.847 176.117 0.034 0.000 1.051 4 I CA 0.395 61.711 61.300 0.025 0.000 1.375 4 I CB 0.578 38.593 38.000 0.024 0.000 1.407 4 I HN 0.648 nan 8.210 nan 0.000 0.516 5 R N 6.107 126.627 120.500 0.034 0.000 2.561 5 R HA 0.573 5.111 4.340 0.330 0.000 0.297 5 R C -1.128 175.199 176.300 0.046 0.000 0.969 5 R CA -1.054 55.076 56.100 0.049 0.000 0.879 5 R CB 2.091 32.422 30.300 0.051 0.000 1.178 5 R HN 0.364 nan 8.270 nan 0.000 0.445 6 K N 2.352 122.790 120.400 0.062 0.000 2.482 6 K HA 0.275 4.793 4.320 0.330 0.000 0.251 6 K C -1.056 175.588 176.600 0.073 0.000 0.936 6 K CA -0.818 55.495 56.287 0.043 0.000 0.791 6 K CB 2.809 35.327 32.500 0.030 0.000 1.213 6 K HN 0.408 nan 8.250 nan 0.000 0.428 7 K N 3.290 123.697 120.400 0.012 0.000 2.201 7 K HA 0.402 4.920 4.320 0.330 0.000 0.278 7 K C -0.882 175.688 176.600 -0.050 0.000 1.027 7 K CA -0.540 55.724 56.287 -0.038 0.000 0.909 7 K CB 0.803 33.134 32.500 -0.281 0.000 1.062 7 K HN 0.585 nan 8.250 nan 0.000 0.465 8 L N 5.046 126.299 121.223 0.050 0.000 2.356 8 L HA 0.511 5.049 4.340 0.330 0.000 0.277 8 L C -1.591 175.336 176.870 0.095 0.000 0.996 8 L CA -0.854 54.016 54.840 0.049 0.000 0.822 8 L CB 1.766 43.886 42.059 0.102 0.000 1.256 8 L HN 0.422 nan 8.230 nan 0.000 0.413 9 V N 6.176 126.107 119.914 0.029 0.000 2.495 9 V HA 0.456 4.774 4.120 0.330 0.000 0.298 9 V C -0.214 175.907 176.094 0.045 0.000 1.031 9 V CA -0.502 61.850 62.300 0.087 0.000 0.871 9 V CB 1.930 33.798 31.823 0.075 0.000 0.988 9 V HN 0.682 nan 8.190 nan 0.000 0.432 10 I N 4.793 125.385 120.570 0.036 0.000 2.377 10 I HA 0.727 5.096 4.170 0.330 0.000 0.293 10 I C -0.983 175.081 176.117 -0.089 0.000 0.987 10 I CA -0.274 60.995 61.300 -0.051 0.000 1.185 10 I CB 1.563 39.522 38.000 -0.069 0.000 1.341 10 I HN 0.422 nan 8.210 nan 0.000 0.455 11 V N 6.174 125.976 119.914 -0.187 0.000 3.007 11 V HA 0.999 5.317 4.120 0.330 0.000 0.311 11 V C 0.014 175.695 176.094 -0.688 0.000 1.120 11 V CA 0.140 62.213 62.300 -0.378 0.000 0.980 11 V CB 1.867 33.578 31.823 -0.186 0.000 1.033 11 V HN 1.060 nan 8.190 nan 0.000 0.429 12 G N 2.438 110.435 108.800 -1.338 0.000 2.351 12 G HA2 0.171 4.330 3.960 0.330 0.000 0.353 12 G HA3 0.171 4.330 3.960 0.330 0.000 0.353 12 G C -1.607 172.979 174.900 -0.525 0.000 1.358 12 G CA -0.926 43.399 45.100 -1.293 0.000 0.995 12 G HN 0.618 nan 8.290 nan 0.000 0.611 13 D N -0.036 120.388 120.400 0.040 0.000 2.419 13 D HA 0.439 5.277 4.640 0.330 0.000 0.236 13 D C 1.337 177.723 176.300 0.144 0.000 1.165 13 D CA 1.295 55.478 54.000 0.304 0.000 0.882 13 D CB 0.513 41.508 40.800 0.324 0.000 1.201 13 D HN 0.850 nan 8.370 nan 0.000 0.443 14 G N -0.141 108.764 108.800 0.176 0.000 2.380 14 G HA2 0.349 4.507 3.960 0.330 0.000 0.242 14 G HA3 0.349 4.507 3.960 0.330 0.000 0.242 14 G C 0.733 175.689 174.900 0.093 0.000 1.298 14 G CA 0.163 45.336 45.100 0.120 0.000 0.878 14 G HN 0.919 nan 8.290 nan 0.000 0.542 15 A N 0.070 122.930 122.820 0.066 0.000 2.952 15 A HA -0.271 4.247 4.320 0.330 0.000 0.252 15 A C 1.818 179.434 177.584 0.053 0.000 1.323 15 A CA 1.761 53.833 52.037 0.059 0.000 0.957 15 A CB -2.141 16.900 19.000 0.069 0.000 1.130 15 A HN 2.382 nan 8.150 nan 0.000 0.799 16 C N -1.748 117.576 119.300 0.039 0.000 2.673 16 C HA 0.578 5.236 4.460 0.330 0.000 0.274 16 C C 1.955 176.934 174.990 -0.017 0.000 1.276 16 C CA 0.759 59.791 59.018 0.022 0.000 1.701 16 C CB -1.003 26.756 27.740 0.033 0.000 1.836 16 C HN 2.601 nan 8.230 nan 0.000 0.596 17 G N 1.042 109.838 108.800 -0.006 0.000 2.138 17 G HA2 -0.198 3.960 3.960 0.330 0.000 0.193 17 G HA3 -0.198 3.960 3.960 0.330 0.000 0.193 17 G C 0.779 175.661 174.900 -0.029 0.000 0.998 17 G CA 0.348 45.447 45.100 -0.002 0.000 0.668 17 G HN 0.553 nan 8.290 nan 0.000 0.516 18 K N -0.217 120.150 120.400 -0.056 0.000 1.985 18 K HA -0.057 4.461 4.320 0.330 0.000 0.210 18 K C 2.615 179.148 176.600 -0.111 0.000 1.047 18 K CA 1.923 58.157 56.287 -0.088 0.000 0.932 18 K CB -0.392 32.048 32.500 -0.100 0.000 0.716 18 K HN 0.320 nan 8.250 nan 0.000 0.439 19 T N 1.267 115.762 114.554 -0.100 0.000 2.652 19 T HA -0.188 4.360 4.350 0.330 0.000 0.267 19 T C 2.226 176.842 174.700 -0.140 0.000 1.039 19 T CA 1.408 63.424 62.100 -0.139 0.000 1.153 19 T CB -0.580 68.262 68.868 -0.044 0.000 0.863 19 T HN 0.288 nan 8.240 nan 0.000 0.428 20 C N 1.030 120.290 119.300 -0.066 0.000 2.403 20 C HA -0.044 4.614 4.460 0.330 0.000 0.277 20 C C 2.663 177.663 174.990 0.016 0.000 1.248 20 C CA 0.506 59.506 59.018 -0.030 0.000 1.762 20 C CB -1.425 26.369 27.740 0.088 0.000 2.014 20 C HN 0.515 nan 8.230 nan 0.000 0.486 21 L N 0.360 121.590 121.223 0.011 0.000 2.072 21 L HA -0.027 4.512 4.340 0.330 0.000 0.205 21 L C 2.301 179.202 176.870 0.050 0.000 1.079 21 L CA 1.744 56.625 54.840 0.069 0.000 0.752 21 L CB -0.683 41.420 42.059 0.074 0.000 0.906 21 L HN 0.293 nan 8.230 nan 0.000 0.436 22 L N -0.723 120.439 121.223 -0.102 0.000 2.042 22 L HA -0.259 4.279 4.340 0.330 0.000 0.210 22 L C 2.553 179.267 176.870 -0.260 0.000 1.076 22 L CA 1.653 56.303 54.840 -0.316 0.000 0.749 22 L CB -0.566 40.885 42.059 -1.014 0.000 0.893 22 L HN 0.328 nan 8.230 nan 0.000 0.432 23 I N -1.054 119.414 120.570 -0.171 0.000 2.202 23 I HA -0.234 4.135 4.170 0.330 0.000 0.242 23 I C 2.501 178.568 176.117 -0.083 0.000 1.091 23 I CA 0.923 62.202 61.300 -0.035 0.000 1.368 23 I CB -0.327 37.643 38.000 -0.050 0.000 1.058 23 I HN 0.019 nan 8.210 nan 0.000 0.410 24 V N 1.088 120.984 119.914 -0.029 0.000 2.255 24 V HA -0.323 3.995 4.120 0.330 0.000 0.247 24 V C 2.344 178.401 176.094 -0.062 0.000 1.051 24 V CA 2.178 64.481 62.300 0.005 0.000 1.018 24 V CB -0.782 31.108 31.823 0.111 0.000 0.641 24 V HN 0.365 nan 8.190 nan 0.000 0.445 25 F N 2.185 121.975 119.950 -0.265 0.000 2.069 25 F HA -0.243 4.483 4.527 0.333 0.000 0.298 25 F C 2.753 178.330 175.800 -0.371 0.000 1.113 25 F CA 2.055 59.783 58.000 -0.453 0.000 1.214 25 F CB -0.663 37.675 39.000 -1.103 0.000 0.978 25 F HN 0.248 nan 8.300 nan 0.000 0.474 26 S N -0.696 114.671 115.700 -0.555 0.000 2.383 26 S HA -0.149 4.519 4.470 0.330 0.000 0.227 26 S C 1.818 176.059 174.600 -0.599 0.000 1.026 26 S CA 1.360 59.083 58.200 -0.796 0.000 0.981 26 S CB -0.444 62.117 63.200 -1.066 0.000 0.818 26 S HN 0.523 nan 8.310 nan 0.000 0.472 27 K N -0.022 120.147 120.400 -0.385 0.000 2.380 27 K HA 0.180 4.698 4.320 0.330 0.000 0.198 27 K C -0.152 176.349 176.600 -0.165 0.000 1.070 27 K CA 0.555 56.694 56.287 -0.246 0.000 1.040 27 K CB 0.426 32.806 32.500 -0.198 0.000 0.903 27 K HN 0.248 nan 8.250 nan 0.000 0.549 28 D N 1.698 121.998 120.400 -0.167 0.000 2.981 28 D HA -0.201 4.637 4.640 0.330 0.000 0.223 28 D C -0.872 175.399 176.300 -0.049 0.000 1.151 28 D CA 1.105 55.043 54.000 -0.104 0.000 0.827 28 D CB -0.829 39.909 40.800 -0.104 0.000 1.101 28 D HN 0.349 nan 8.370 nan 0.000 0.426 29 Q N 0.017 119.793 119.800 -0.040 0.000 2.280 29 Q HA 0.364 4.902 4.340 0.330 0.000 0.259 29 Q C -1.382 174.630 176.000 0.020 0.000 0.964 29 Q CA -0.893 54.906 55.803 -0.006 0.000 0.844 29 Q CB 0.630 29.343 28.738 -0.041 0.000 1.334 29 Q HN 0.117 nan 8.270 nan 0.000 0.423 30 F N 6.316 126.227 119.950 -0.066 0.000 2.495 30 F HA 0.418 5.146 4.527 0.335 0.000 0.365 30 F C -1.869 173.880 175.800 -0.085 0.000 1.090 30 F CA -1.806 56.152 58.000 -0.069 0.000 1.235 30 F CB 0.864 39.833 39.000 -0.051 0.000 1.119 30 F HN 0.388 nan 8.300 nan 0.000 0.562 31 P HA 0.043 nan 4.420 nan 0.000 0.269 31 P C -0.178 176.830 177.300 -0.487 0.000 1.263 31 P CA 0.174 62.920 63.100 -0.590 0.000 0.813 31 P CB 0.932 32.229 31.700 -0.672 0.000 0.868 32 E N 2.259 122.349 120.200 -0.184 0.000 2.021 32 E HA -0.059 4.489 4.350 0.330 0.000 0.189 32 E C 1.803 178.381 176.600 -0.036 0.000 0.980 32 E CA 1.226 57.610 56.400 -0.027 0.000 0.803 32 E CB -0.454 29.264 29.700 0.029 0.000 0.766 32 E HN 0.220 nan 8.360 nan 0.000 0.449 33 V N 0.303 120.199 119.914 -0.030 0.000 2.255 33 V HA -0.121 4.198 4.120 0.330 0.000 0.243 33 V C 1.177 177.321 176.094 0.083 0.000 1.038 33 V CA 1.584 63.911 62.300 0.045 0.000 1.008 33 V CB -0.724 31.159 31.823 0.101 0.000 0.645 33 V HN 0.265 nan 8.190 nan 0.000 0.449 34 Y N -1.002 119.261 120.300 -0.062 0.000 2.442 34 Y HA 0.773 5.523 4.550 0.333 0.000 0.344 34 Y C -0.938 174.903 175.900 -0.098 0.000 0.976 34 Y CA -1.696 56.366 58.100 -0.063 0.000 1.040 34 Y CB 1.826 40.259 38.460 -0.046 0.000 1.228 34 Y HN -0.099 nan 8.280 nan 0.000 0.451 35 V N 6.076 125.887 119.914 -0.171 0.000 2.383 35 V HA 0.618 4.936 4.120 0.330 0.000 0.275 35 V C -2.638 173.404 176.094 -0.087 0.000 1.036 35 V CA -2.616 59.515 62.300 -0.281 0.000 0.889 35 V CB 1.006 32.686 31.823 -0.239 0.000 0.985 35 V HN 0.790 nan 8.190 nan 0.000 0.459 36 P HA 0.268 nan 4.420 nan 0.000 0.269 36 P C 0.589 177.925 177.300 0.060 0.000 1.209 36 P CA 0.046 63.191 63.100 0.076 0.000 0.776 36 P CB 0.747 32.471 31.700 0.041 0.000 0.876 37 T N -0.274 114.331 114.554 0.085 0.000 2.976 37 T HA 0.056 4.604 4.350 0.330 0.000 0.257 37 T C 0.665 175.408 174.700 0.071 0.000 1.051 37 T CA 0.728 62.867 62.100 0.065 0.000 1.141 37 T CB 0.126 69.028 68.868 0.058 0.000 0.881 37 T HN 0.147 nan 8.240 nan 0.000 0.461 38 V N 2.639 122.597 119.914 0.073 0.000 2.326 38 V HA 0.419 4.737 4.120 0.330 0.000 0.281 38 V C -0.976 175.171 176.094 0.088 0.000 1.015 38 V CA -1.178 61.163 62.300 0.068 0.000 0.823 38 V CB 0.661 32.500 31.823 0.026 0.000 1.009 38 V HN 0.358 nan 8.190 nan 0.000 0.436 39 F N 4.968 124.904 119.950 -0.024 0.000 2.421 39 F HA 0.438 5.168 4.527 0.337 0.000 0.358 39 F C 0.877 176.656 175.800 -0.036 0.000 1.115 39 F CA -0.308 57.673 58.000 -0.031 0.000 1.160 39 F CB 0.637 39.622 39.000 -0.024 0.000 1.123 39 F HN 0.478 nan 8.300 nan 0.000 0.508 40 E N 4.884 124.812 120.200 -0.454 0.000 2.383 40 E HA 0.007 4.556 4.350 0.330 0.000 0.264 40 E C -0.241 176.074 176.600 -0.476 0.000 1.050 40 E CA -0.208 55.967 56.400 -0.374 0.000 0.896 40 E CB 0.333 29.850 29.700 -0.304 0.000 0.982 40 E HN 0.694 nan 8.360 nan 0.000 0.424 41 N N 1.354 119.901 118.700 -0.256 0.000 2.353 41 N HA -0.059 4.880 4.740 0.330 0.000 0.248 41 N C -0.800 174.647 175.510 -0.105 0.000 1.240 41 N CA 0.786 53.716 53.050 -0.199 0.000 0.862 41 N CB 0.241 38.448 38.487 -0.468 0.000 1.086 41 N HN 0.391 nan 8.380 nan 0.000 0.453 42 Y N 1.418 121.676 120.300 -0.071 0.000 2.441 42 Y HA 0.326 5.075 4.550 0.332 0.000 0.334 42 Y C -1.204 174.743 175.900 0.079 0.000 1.061 42 Y CA -0.833 57.242 58.100 -0.042 0.000 1.032 42 Y CB 1.031 39.476 38.460 -0.025 0.000 1.266 42 Y HN 0.147 nan 8.280 nan 0.000 0.441 43 V N 5.751 125.429 119.914 -0.394 0.000 2.394 43 V HA 0.788 5.107 4.120 0.330 0.000 0.282 43 V C -0.136 175.792 176.094 -0.278 0.000 1.031 43 V CA -0.291 61.898 62.300 -0.185 0.000 0.881 43 V CB 1.061 32.800 31.823 -0.139 0.000 0.982 43 V HN 0.876 nan 8.190 nan 0.000 0.451 44 A N 3.881 126.756 122.820 0.092 0.000 2.318 44 A HA 0.635 5.154 4.320 0.330 0.000 0.324 44 A C -0.472 177.172 177.584 0.100 0.000 1.170 44 A CA -0.742 51.379 52.037 0.140 0.000 0.810 44 A CB 0.544 19.720 19.000 0.294 0.000 1.198 44 A HN 0.771 nan 8.150 nan 0.000 0.484 45 D N 1.927 122.351 120.400 0.040 0.000 2.317 45 D HA 0.401 5.239 4.640 0.330 0.000 0.252 45 D C -0.614 175.735 176.300 0.081 0.000 1.174 45 D CA 0.725 54.755 54.000 0.049 0.000 0.866 45 D CB 1.655 42.462 40.800 0.012 0.000 1.127 45 D HN 0.519 nan 8.370 nan 0.000 0.467 46 I N 0.616 121.255 120.570 0.115 0.000 2.802 46 I HA 0.262 4.630 4.170 0.330 0.000 0.298 46 I C -1.333 174.847 176.117 0.105 0.000 1.176 46 I CA -0.702 60.684 61.300 0.145 0.000 1.025 46 I CB 2.707 40.856 38.000 0.248 0.000 1.243 46 I HN 0.164 nan 8.210 nan 0.000 0.424 47 E N 6.284 126.540 120.200 0.094 0.000 2.248 47 E HA 0.621 5.169 4.350 0.330 0.000 0.267 47 E C -1.909 174.735 176.600 0.073 0.000 0.877 47 E CA -0.709 55.734 56.400 0.071 0.000 0.759 47 E CB 2.470 32.202 29.700 0.053 0.000 1.182 47 E HN 0.471 nan 8.360 nan 0.000 0.418 48 V N 0.991 120.943 119.914 0.063 0.000 2.668 48 V HA 0.422 4.740 4.120 0.330 0.000 0.304 48 V C -0.768 175.355 176.094 0.048 0.000 1.071 48 V CA -0.785 61.551 62.300 0.059 0.000 0.894 48 V CB 1.706 33.566 31.823 0.062 0.000 1.008 48 V HN 0.837 nan 8.190 nan 0.000 0.425 49 D N 3.546 123.973 120.400 0.045 0.000 2.723 49 D HA -0.166 4.672 4.640 0.330 0.000 0.236 49 D C 1.346 177.666 176.300 0.034 0.000 1.138 49 D CA 2.093 56.116 54.000 0.039 0.000 0.676 49 D CB -1.295 39.530 40.800 0.042 0.000 1.069 49 D HN 2.137 nan 8.370 nan 0.000 0.430 50 G N -0.567 108.253 108.800 0.033 0.000 2.184 50 G HA2 -0.385 3.773 3.960 0.330 0.000 0.264 50 G HA3 -0.385 3.773 3.960 0.330 0.000 0.264 50 G C 0.276 175.193 174.900 0.028 0.000 0.975 50 G CA 0.781 45.898 45.100 0.028 0.000 0.642 50 G HN 0.486 nan 8.290 nan 0.000 0.536 51 K N 0.630 121.049 120.400 0.032 0.000 2.263 51 K HA 0.451 4.969 4.320 0.330 0.000 0.272 51 K C 0.157 176.780 176.600 0.037 0.000 1.033 51 K CA -0.401 55.905 56.287 0.032 0.000 0.884 51 K CB 1.240 33.758 32.500 0.030 0.000 1.107 51 K HN 0.278 nan 8.250 nan 0.000 0.460 52 Q N 2.151 121.971 119.800 0.034 0.000 2.288 52 Q HA 0.235 4.773 4.340 0.330 0.000 0.258 52 Q C -0.941 175.084 176.000 0.041 0.000 0.957 52 Q CA -0.214 55.612 55.803 0.038 0.000 0.919 52 Q CB 1.072 29.828 28.738 0.030 0.000 1.185 52 Q HN 0.299 nan 8.270 nan 0.000 0.408 53 V N 3.476 123.423 119.914 0.055 0.000 2.680 53 V HA 0.292 4.610 4.120 0.330 0.000 0.309 53 V C -0.666 175.471 176.094 0.073 0.000 1.052 53 V CA -0.759 61.578 62.300 0.061 0.000 0.908 53 V CB 2.164 34.027 31.823 0.067 0.000 1.001 53 V HN 0.754 nan 8.190 nan 0.000 0.431 54 E N 3.166 123.407 120.200 0.068 0.000 2.070 54 E HA 0.360 4.908 4.350 0.330 0.000 0.261 54 E C -1.164 175.500 176.600 0.108 0.000 0.926 54 E CA -0.551 55.892 56.400 0.072 0.000 0.760 54 E CB 1.608 31.335 29.700 0.045 0.000 1.133 54 E HN 0.402 nan 8.360 nan 0.000 0.420 55 L N 3.106 124.423 121.223 0.156 0.000 2.255 55 L HA 0.423 4.962 4.340 0.330 0.000 0.289 55 L C -0.574 176.460 176.870 0.272 0.000 1.046 55 L CA -0.280 54.687 54.840 0.211 0.000 0.816 55 L CB 0.908 43.122 42.059 0.259 0.000 1.197 55 L HN 0.441 nan 8.230 nan 0.000 0.427 56 A N 6.667 129.658 122.820 0.284 0.000 2.276 56 A HA 0.576 5.094 4.320 0.330 0.000 0.300 56 A C -0.599 177.300 177.584 0.525 0.000 1.235 56 A CA -0.487 51.773 52.037 0.373 0.000 0.867 56 A CB -0.019 19.240 19.000 0.433 0.000 1.137 56 A HN 0.730 nan 8.150 nan 0.000 0.527 57 L N 2.786 124.317 121.223 0.513 0.000 2.255 57 L HA 0.298 4.836 4.340 0.330 0.000 0.289 57 L C -1.154 176.024 176.870 0.514 0.000 1.046 57 L CA -0.268 54.893 54.840 0.534 0.000 0.816 57 L CB 0.447 42.841 42.059 0.557 0.000 1.197 57 L HN 0.720 nan 8.230 nan 0.000 0.427 58 W N 2.510 123.921 121.300 0.185 0.000 2.294 58 W HA 0.301 5.158 4.660 0.328 0.000 0.314 58 W C 0.268 176.842 176.519 0.091 0.000 1.044 58 W CA -0.599 56.834 57.345 0.146 0.000 1.284 58 W CB 0.855 30.365 29.460 0.084 0.000 1.231 58 W HN 0.330 nan 8.180 nan 0.000 0.419 59 D N 0.923 121.485 120.400 0.270 0.000 2.304 59 D HA 0.197 5.036 4.640 0.330 0.000 0.247 59 D C 1.126 177.500 176.300 0.123 0.000 1.089 59 D CA 0.228 54.309 54.000 0.135 0.000 0.910 59 D CB 1.460 42.334 40.800 0.122 0.000 1.199 59 D HN 0.416 nan 8.370 nan 0.000 0.426 60 T N -0.405 114.183 114.554 0.056 0.000 3.040 60 T HA 0.416 4.964 4.350 0.330 0.000 0.266 60 T C 0.772 175.499 174.700 0.044 0.000 1.005 60 T CA 0.058 62.182 62.100 0.040 0.000 0.906 60 T CB 0.011 68.879 68.868 0.000 0.000 1.082 60 T HN 0.448 nan 8.240 nan 0.000 0.531 61 A N 0.793 123.634 122.820 0.035 0.000 2.608 61 A HA 0.426 4.944 4.320 0.330 0.000 0.239 61 A C 1.796 179.425 177.584 0.074 0.000 1.018 61 A CA 0.834 52.902 52.037 0.052 0.000 0.766 61 A CB -1.192 17.831 19.000 0.040 0.000 0.928 61 A HN 1.728 nan 8.150 nan 0.000 0.512 62 G N 1.137 109.999 108.800 0.104 0.000 2.217 62 G HA2 -0.263 3.895 3.960 0.330 0.000 0.246 62 G HA3 -0.263 3.895 3.960 0.330 0.000 0.246 62 G C 0.653 175.671 174.900 0.197 0.000 0.990 62 G CA 0.733 45.906 45.100 0.123 0.000 0.627 62 G HN 0.839 nan 8.290 nan 0.000 0.522 63 Q N 0.095 120.018 119.800 0.205 0.000 2.217 63 Q HA 0.113 4.651 4.340 0.330 0.000 0.217 63 Q C 2.055 178.258 176.000 0.339 0.000 0.844 63 Q CA 0.390 56.365 55.803 0.285 0.000 0.957 63 Q CB 0.276 29.103 28.738 0.148 0.000 1.127 63 Q HN 0.741 nan 8.270 nan 0.000 0.503 64 E N 0.688 121.079 120.200 0.319 0.000 2.267 64 E HA -0.195 4.353 4.350 0.330 0.000 0.197 64 E C 0.133 176.856 176.600 0.206 0.000 0.998 64 E CA 1.021 57.643 56.400 0.370 0.000 0.830 64 E CB 0.031 29.978 29.700 0.410 0.000 0.751 64 E HN 0.300 nan 8.360 nan 0.000 0.491 65 D N -0.259 120.212 120.400 0.117 0.000 2.388 65 D HA 0.059 4.897 4.640 0.330 0.000 0.221 65 D C -0.548 175.568 176.300 -0.307 0.000 1.133 65 D CA -0.064 53.865 54.000 -0.119 0.000 0.831 65 D CB -0.021 40.636 40.800 -0.239 0.000 0.962 65 D HN 0.230 nan 8.370 nan 0.000 0.502 66 Y N 1.185 121.521 120.300 0.060 0.000 2.747 66 Y HA 0.142 4.890 4.550 0.329 0.000 0.362 66 Y C 0.934 176.856 175.900 0.038 0.000 1.026 66 Y CA -0.838 57.287 58.100 0.042 0.000 1.135 66 Y CB 0.704 39.185 38.460 0.036 0.000 1.175 66 Y HN -0.271 nan 8.280 nan 0.000 0.643 67 D N 0.225 120.688 120.400 0.105 0.000 2.239 67 D HA -0.200 4.638 4.640 0.330 0.000 0.202 67 D C 1.814 178.173 176.300 0.098 0.000 0.993 67 D CA 1.388 55.441 54.000 0.089 0.000 0.874 67 D CB 0.182 41.012 40.800 0.050 0.000 0.922 67 D HN 0.494 nan 8.370 nan 0.000 0.464 68 R N -0.469 120.097 120.500 0.111 0.000 2.153 68 R HA 0.141 4.680 4.340 0.330 0.000 0.218 68 R C 2.228 178.559 176.300 0.052 0.000 1.072 68 R CA 0.270 56.423 56.100 0.088 0.000 0.990 68 R CB 0.118 30.474 30.300 0.093 0.000 0.889 68 R HN 0.226 nan 8.270 nan 0.000 0.452 69 L N -0.436 120.828 121.223 0.069 0.000 2.249 69 L HA 0.025 4.563 4.340 0.330 0.000 0.207 69 L C 2.275 179.107 176.870 -0.063 0.000 1.090 69 L CA 0.683 55.532 54.840 0.014 0.000 0.802 69 L CB -0.229 41.845 42.059 0.025 0.000 0.947 69 L HN 0.083 nan 8.230 nan 0.000 0.453 70 R N 0.380 120.838 120.500 -0.070 0.000 2.096 70 R HA -0.135 4.403 4.340 0.330 0.000 0.235 70 R C -0.463 175.525 176.300 -0.520 0.000 1.127 70 R CA 1.276 57.247 56.100 -0.215 0.000 0.968 70 R CB -1.351 28.924 30.300 -0.041 0.000 0.861 70 R HN 0.331 nan 8.270 nan 0.000 0.440 71 P HA -0.082 nan 4.420 nan 0.000 0.223 71 P C 0.895 178.007 177.300 -0.314 0.000 1.151 71 P CA 1.017 63.721 63.100 -0.660 0.000 0.787 71 P CB 0.004 31.221 31.700 -0.806 0.000 0.788 72 L N -1.604 119.493 121.223 -0.211 0.000 2.551 72 L HA -0.024 4.514 4.340 0.330 0.000 0.228 72 L C 1.742 178.565 176.870 -0.078 0.000 1.153 72 L CA 0.959 55.747 54.840 -0.087 0.000 0.851 72 L CB -0.527 41.511 42.059 -0.034 0.000 0.959 72 L HN -0.033 nan 8.230 nan 0.000 0.451 73 S N -1.832 113.739 115.700 -0.215 0.000 2.503 73 S HA 0.042 4.710 4.470 0.330 0.000 0.215 73 S C 1.475 175.923 174.600 -0.254 0.000 1.003 73 S CA -0.029 58.069 58.200 -0.171 0.000 0.910 73 S CB 0.052 63.106 63.200 -0.243 0.000 0.790 73 S HN 0.319 nan 8.310 nan 0.000 0.514 74 Y N 1.569 121.793 120.300 -0.127 0.000 2.365 74 Y HA 0.218 4.964 4.550 0.328 0.000 0.293 74 Y C -1.860 173.954 175.900 -0.144 0.000 1.119 74 Y CA -1.238 56.788 58.100 -0.123 0.000 1.203 74 Y CB -1.800 36.630 38.460 -0.049 0.000 1.026 74 Y HN 0.145 nan 8.280 nan 0.000 0.549 75 P HA 0.026 nan 4.420 nan 0.000 0.269 75 P C -0.083 177.156 177.300 -0.102 0.000 1.209 75 P CA 0.763 63.857 63.100 -0.010 0.000 0.776 75 P CB 0.359 32.059 31.700 0.000 0.000 0.876 76 D N -1.175 119.183 120.400 -0.070 0.000 2.945 76 D HA -0.131 4.708 4.640 0.330 0.000 0.225 76 D C -0.404 175.809 176.300 -0.144 0.000 1.158 76 D CA 1.129 55.075 54.000 -0.090 0.000 0.805 76 D CB -2.092 38.662 40.800 -0.077 0.000 1.098 76 D HN 0.329 nan 8.370 nan 0.000 0.426 77 T N 0.460 114.928 114.554 -0.143 0.000 2.918 77 T HA 0.132 4.680 4.350 0.330 0.000 0.302 77 T C 1.226 175.864 174.700 -0.103 0.000 1.045 77 T CA -0.112 61.892 62.100 -0.159 0.000 1.114 77 T CB 1.304 70.113 68.868 -0.098 0.000 0.965 77 T HN -0.017 nan 8.240 nan 0.000 0.540 78 D N 0.446 120.786 120.400 -0.100 0.000 2.454 78 D HA 0.217 5.056 4.640 0.330 0.000 0.219 78 D C 0.060 176.302 176.300 -0.096 0.000 1.081 78 D CA 0.370 54.322 54.000 -0.081 0.000 0.867 78 D CB 0.988 41.749 40.800 -0.064 0.000 1.054 78 D HN 0.261 nan 8.370 nan 0.000 0.500 79 V N 1.511 121.366 119.914 -0.097 0.000 2.924 79 V HA 0.273 4.591 4.120 0.330 0.000 0.300 79 V C -1.890 174.148 176.094 -0.092 0.000 1.227 79 V CA -0.751 61.478 62.300 -0.118 0.000 0.954 79 V CB 2.566 34.292 31.823 -0.161 0.000 1.055 79 V HN -0.148 nan 8.190 nan 0.000 0.429 80 I N 6.768 127.288 120.570 -0.083 0.000 2.377 80 I HA 0.443 4.811 4.170 0.330 0.000 0.293 80 I C -0.406 175.656 176.117 -0.092 0.000 0.987 80 I CA -0.462 60.804 61.300 -0.055 0.000 1.185 80 I CB 1.705 39.692 38.000 -0.022 0.000 1.341 80 I HN 0.483 nan 8.210 nan 0.000 0.455 81 L N 6.912 128.065 121.223 -0.117 0.000 2.272 81 L HA 0.510 5.048 4.340 0.330 0.000 0.289 81 L C -0.136 176.661 176.870 -0.121 0.000 1.032 81 L CA -0.243 54.499 54.840 -0.164 0.000 0.810 81 L CB 1.592 43.488 42.059 -0.273 0.000 1.205 81 L HN 0.518 nan 8.230 nan 0.000 0.422 82 M N 4.057 123.609 119.600 -0.079 0.000 2.125 82 M HA 0.439 5.118 4.480 0.330 0.000 0.321 82 M C -1.419 174.863 176.300 -0.031 0.000 0.983 82 M CA -0.206 55.059 55.300 -0.058 0.000 0.934 82 M CB 1.140 33.762 32.600 0.037 0.000 1.542 82 M HN 0.633 nan 8.290 nan 0.000 0.424 83 C N 5.457 124.692 119.300 -0.108 0.000 2.411 83 C HA 0.807 5.465 4.460 0.330 0.000 0.330 83 C C -0.413 174.602 174.990 0.041 0.000 1.224 83 C CA -0.672 58.291 59.018 -0.092 0.000 1.770 83 C CB 0.727 28.364 27.740 -0.172 0.000 2.297 83 C HN 0.879 nan 8.230 nan 0.000 0.507 84 F N 0.126 120.071 119.950 -0.008 0.000 2.640 84 F HA 0.800 5.394 4.527 0.112 0.000 0.324 84 F C -0.239 175.579 175.800 0.031 0.000 1.077 84 F CA -0.820 57.200 58.000 0.032 0.000 0.965 84 F CB 1.078 40.126 39.000 0.080 0.000 1.351 84 F HN 0.402 nan 8.300 nan 0.000 0.487 85 S N 1.066 116.826 115.700 0.100 0.000 2.462 85 S HA 0.453 5.122 4.470 0.330 0.000 0.294 85 S C 0.809 175.513 174.600 0.173 0.000 1.144 85 S CA -0.711 57.482 58.200 -0.012 0.000 1.088 85 S CB 0.564 63.796 63.200 0.053 0.000 1.009 85 S HN 0.721 nan 8.310 nan 0.000 0.484 86 I N 2.966 123.556 120.570 0.033 0.000 2.423 86 I HA -0.137 4.232 4.170 0.330 0.000 0.254 86 I C 2.052 178.262 176.117 0.155 0.000 1.151 86 I CA 1.223 62.636 61.300 0.190 0.000 1.421 86 I CB -0.086 37.958 38.000 0.073 0.000 1.079 86 I HN 0.730 nan 8.210 nan 0.000 0.431 87 D N -0.490 119.970 120.400 0.101 0.000 2.340 87 D HA -0.065 4.773 4.640 0.330 0.000 0.220 87 D C 0.715 177.071 176.300 0.093 0.000 1.039 87 D CA 0.338 54.387 54.000 0.081 0.000 0.866 87 D CB 0.260 41.095 40.800 0.057 0.000 0.913 87 D HN 0.138 nan 8.370 nan 0.000 0.523 88 S N 0.370 116.151 115.700 0.135 0.000 2.383 88 S HA 0.390 5.058 4.470 0.330 0.000 0.196 88 S C -2.302 172.390 174.600 0.153 0.000 1.364 88 S CA -1.102 57.176 58.200 0.130 0.000 1.212 88 S CB 1.518 64.796 63.200 0.131 0.000 1.171 88 S HN -0.257 nan 8.310 nan 0.000 0.456 89 P HA -0.066 nan 4.420 nan 0.000 0.221 89 P C 0.551 177.881 177.300 0.051 0.000 1.145 89 P CA 1.043 64.180 63.100 0.062 0.000 0.795 89 P CB 0.158 31.878 31.700 0.034 0.000 0.775 90 D N -1.272 119.171 120.400 0.070 0.000 2.149 90 D HA -0.109 4.730 4.640 0.330 0.000 0.201 90 D C 2.087 178.449 176.300 0.104 0.000 0.972 90 D CA 1.534 55.575 54.000 0.068 0.000 0.835 90 D CB -0.759 40.079 40.800 0.064 0.000 0.966 90 D HN 0.210 nan 8.370 nan 0.000 0.476 91 S N 0.128 115.920 115.700 0.153 0.000 2.423 91 S HA -0.113 4.555 4.470 0.330 0.000 0.231 91 S C 1.922 176.663 174.600 0.235 0.000 1.014 91 S CA 0.439 58.774 58.200 0.224 0.000 0.965 91 S CB -0.358 62.992 63.200 0.250 0.000 0.785 91 S HN 0.225 nan 8.310 nan 0.000 0.495 92 L N 1.373 122.667 121.223 0.119 0.000 2.179 92 L HA 0.249 4.787 4.340 0.330 0.000 0.208 92 L C 2.330 179.165 176.870 -0.058 0.000 1.096 92 L CA 1.505 56.276 54.840 -0.115 0.000 0.779 92 L CB -0.528 41.232 42.059 -0.497 0.000 0.922 92 L HN 0.225 nan 8.230 nan 0.000 0.443 93 E N -0.222 119.972 120.200 -0.010 0.000 2.153 93 E HA -0.229 4.320 4.350 0.330 0.000 0.194 93 E C 1.605 178.223 176.600 0.031 0.000 0.988 93 E CA 1.447 57.843 56.400 -0.006 0.000 0.811 93 E CB -0.132 29.567 29.700 -0.002 0.000 0.746 93 E HN 0.623 nan 8.360 nan 0.000 0.466 94 N N -0.073 118.686 118.700 0.098 0.000 2.512 94 N HA -0.077 4.862 4.740 0.330 0.000 0.183 94 N C 1.298 176.932 175.510 0.207 0.000 1.073 94 N CA 0.146 53.267 53.050 0.118 0.000 0.911 94 N CB 0.220 38.819 38.487 0.188 0.000 0.964 94 N HN 0.100 nan 8.380 nan 0.000 0.447 95 I N 1.348 122.061 120.570 0.237 0.000 2.163 95 I HA -0.125 4.243 4.170 0.330 0.000 0.240 95 I C -0.772 175.431 176.117 0.144 0.000 1.081 95 I CA 1.467 62.921 61.300 0.257 0.000 1.353 95 I CB -2.138 35.945 38.000 0.138 0.000 1.054 95 I HN 0.080 nan 8.210 nan 0.000 0.407 96 P HA -0.072 nan 4.420 nan 0.000 0.227 96 P C 1.392 178.694 177.300 0.003 0.000 1.161 96 P CA 1.175 64.290 63.100 0.024 0.000 0.788 96 P CB 0.211 31.906 31.700 -0.008 0.000 0.822 97 E N 0.005 120.196 120.200 -0.015 0.000 2.190 97 E HA -0.031 4.517 4.350 0.330 0.000 0.191 97 E C 1.985 178.521 176.600 -0.107 0.000 0.978 97 E CA 1.032 57.400 56.400 -0.054 0.000 0.839 97 E CB -0.027 29.642 29.700 -0.053 0.000 0.787 97 E HN -0.002 nan 8.360 nan 0.000 0.473 98 K N -1.646 118.650 120.400 -0.174 0.000 2.418 98 K HA 0.064 4.582 4.320 0.330 0.000 0.208 98 K C 1.726 178.162 176.600 -0.273 0.000 1.261 98 K CA 0.207 56.279 56.287 -0.357 0.000 0.874 98 K CB -0.389 31.671 32.500 -0.734 0.000 1.451 98 K HN 0.087 nan 8.250 nan 0.000 0.466 99 W N 1.568 122.912 121.300 0.074 0.000 2.418 99 W HA -0.047 4.810 4.660 0.329 0.000 0.292 99 W C 2.084 178.644 176.519 0.068 0.000 1.213 99 W CA 1.025 58.426 57.345 0.093 0.000 1.283 99 W CB -0.176 29.345 29.460 0.101 0.000 1.119 99 W HN 0.125 nan 8.180 nan 0.000 0.542 100 T N 0.348 115.048 114.554 0.243 0.000 2.732 100 T HA -0.101 4.448 4.350 0.330 0.000 0.261 100 T C -0.687 174.067 174.700 0.090 0.000 1.040 100 T CA 1.420 63.607 62.100 0.145 0.000 1.145 100 T CB -1.643 67.285 68.868 0.100 0.000 0.866 100 T HN -0.089 nan 8.240 nan 0.000 0.427 101 P HA -0.116 nan 4.420 nan 0.000 0.214 101 P C 1.459 178.788 177.300 0.048 0.000 1.163 101 P CA 1.266 64.377 63.100 0.018 0.000 0.889 101 P CB -0.050 31.637 31.700 -0.022 0.000 0.790 102 E N -0.366 119.895 120.200 0.102 0.000 2.048 102 E HA -0.206 4.343 4.350 0.330 0.000 0.202 102 E C 1.853 178.581 176.600 0.212 0.000 1.021 102 E CA 1.739 58.288 56.400 0.247 0.000 0.825 102 E CB -0.621 29.279 29.700 0.333 0.000 0.756 102 E HN -0.102 nan 8.360 nan 0.000 0.454 103 V N 0.824 120.791 119.914 0.089 0.000 2.515 103 V HA -0.214 4.104 4.120 0.330 0.000 0.250 103 V C 2.176 178.227 176.094 -0.071 0.000 1.058 103 V CA 1.974 64.214 62.300 -0.099 0.000 1.064 103 V CB -0.351 31.460 31.823 -0.019 0.000 0.675 103 V HN 0.251 nan 8.190 nan 0.000 0.461 104 K N -1.142 119.253 120.400 -0.008 0.000 2.296 104 K HA -0.103 4.415 4.320 0.330 0.000 0.200 104 K C 2.049 178.627 176.600 -0.037 0.000 1.048 104 K CA 0.843 57.119 56.287 -0.019 0.000 0.966 104 K CB -0.117 32.384 32.500 0.002 0.000 0.754 104 K HN 0.559 nan 8.250 nan 0.000 0.466 105 H N 0.354 119.321 119.070 -0.171 0.000 2.268 105 H HA -0.064 4.690 4.556 0.329 0.000 0.304 105 H C 1.492 176.602 175.328 -0.363 0.000 1.064 105 H CA 1.802 57.654 56.048 -0.326 0.000 1.316 105 H CB -0.210 29.239 29.762 -0.522 0.000 1.386 105 H HN 0.021 nan 8.280 nan 0.000 0.496 106 F N -0.509 119.298 119.950 -0.238 0.000 2.259 106 F HA 0.073 4.797 4.527 0.329 0.000 0.298 106 F C 1.409 177.074 175.800 -0.226 0.000 1.088 106 F CA 0.509 58.347 58.000 -0.269 0.000 1.358 106 F CB -0.000 38.919 39.000 -0.134 0.000 1.040 106 F HN 0.157 nan 8.300 nan 0.000 0.505 107 C N 1.741 120.984 119.300 -0.095 0.000 3.075 107 C HA 0.382 5.040 4.460 0.330 0.000 0.262 107 C C -2.313 172.634 174.990 -0.071 0.000 1.371 107 C CA -1.944 57.024 59.018 -0.084 0.000 1.594 107 C CB -1.242 26.429 27.740 -0.115 0.000 1.849 107 C HN -0.055 nan 8.230 nan 0.000 0.475 108 P HA 0.048 nan 4.420 nan 0.000 0.264 108 P C 0.697 177.975 177.300 -0.036 0.000 1.193 108 P CA 1.060 64.129 63.100 -0.053 0.000 0.763 108 P CB 0.218 31.883 31.700 -0.058 0.000 0.810 109 N N 0.262 118.948 118.700 -0.023 0.000 2.878 109 N HA -0.145 4.794 4.740 0.330 0.000 0.247 109 N C -1.108 174.392 175.510 -0.016 0.000 1.021 109 N CA -0.051 52.992 53.050 -0.012 0.000 0.873 109 N CB -0.663 37.816 38.487 -0.012 0.000 1.128 109 N HN 0.130 nan 8.380 nan 0.000 0.571 110 V N 2.563 122.461 119.914 -0.026 0.000 2.383 110 V HA 0.395 4.714 4.120 0.330 0.000 0.275 110 V C -1.735 174.340 176.094 -0.031 0.000 1.036 110 V CA -1.023 61.253 62.300 -0.040 0.000 0.889 110 V CB 1.295 33.088 31.823 -0.051 0.000 0.985 110 V HN 0.060 nan 8.190 nan 0.000 0.459 111 P HA 0.175 nan 4.420 nan 0.000 0.264 111 P C -0.641 176.636 177.300 -0.038 0.000 1.193 111 P CA 0.344 63.421 63.100 -0.038 0.000 0.763 111 P CB 0.706 32.288 31.700 -0.196 0.000 0.810 112 I N 4.436 125.027 120.570 0.036 0.000 2.362 112 I HA 0.261 4.629 4.170 0.330 0.000 0.289 112 I C 0.196 176.355 176.117 0.071 0.000 0.994 112 I CA -0.978 60.342 61.300 0.034 0.000 1.158 112 I CB 1.344 39.379 38.000 0.058 0.000 1.315 112 I HN 0.078 nan 8.210 nan 0.000 0.451 113 I N 7.101 127.677 120.570 0.011 0.000 2.315 113 I HA 0.251 4.619 4.170 0.330 0.000 0.291 113 I C -0.194 175.940 176.117 0.027 0.000 1.006 113 I CA -0.791 60.522 61.300 0.022 0.000 1.265 113 I CB 1.115 39.061 38.000 -0.089 0.000 1.387 113 I HN 0.349 nan 8.210 nan 0.000 0.475 114 L N 8.476 129.771 121.223 0.121 0.000 2.265 114 L HA 0.484 5.022 4.340 0.330 0.000 0.288 114 L C -0.465 176.484 176.870 0.132 0.000 1.058 114 L CA -0.034 54.934 54.840 0.212 0.000 0.809 114 L CB 1.227 43.514 42.059 0.380 0.000 1.179 114 L HN 0.310 nan 8.230 nan 0.000 0.429 115 V N 4.818 124.744 119.914 0.021 0.000 2.444 115 V HA 0.590 4.908 4.120 0.330 0.000 0.294 115 V C 0.505 176.341 176.094 -0.431 0.000 1.022 115 V CA -0.528 61.637 62.300 -0.224 0.000 0.850 115 V CB 1.493 33.165 31.823 -0.251 0.000 0.992 115 V HN 0.881 nan 8.190 nan 0.000 0.426 116 G N 3.784 112.217 108.800 -0.612 0.000 2.350 116 G HA2 0.399 4.557 3.960 0.330 0.000 0.306 116 G HA3 0.399 4.557 3.960 0.330 0.000 0.306 116 G C -0.267 174.297 174.900 -0.560 0.000 1.094 116 G CA -0.353 44.159 45.100 -0.979 0.000 0.953 116 G HN 0.558 nan 8.290 nan 0.000 0.420 117 N N 0.922 119.310 118.700 -0.520 0.000 2.458 117 N HA 0.300 5.238 4.740 0.330 0.000 0.271 117 N C 0.416 175.811 175.510 -0.191 0.000 1.210 117 N CA -0.480 52.403 53.050 -0.278 0.000 0.978 117 N CB 0.900 39.259 38.487 -0.213 0.000 1.206 117 N HN 0.547 nan 8.380 nan 0.000 0.536 118 K N -0.512 119.815 120.400 -0.121 0.000 3.096 118 K HA -0.242 4.276 4.320 0.330 0.000 0.266 118 K C 0.849 177.405 176.600 -0.074 0.000 1.043 118 K CA 0.704 56.940 56.287 -0.085 0.000 0.758 118 K CB -0.932 31.540 32.500 -0.046 0.000 1.260 118 K HN 0.636 nan 8.250 nan 0.000 0.481 119 K N 1.065 121.413 120.400 -0.087 0.000 2.209 119 K HA -0.208 4.310 4.320 0.330 0.000 0.204 119 K C 1.296 177.871 176.600 -0.042 0.000 1.048 119 K CA 2.010 58.264 56.287 -0.056 0.000 0.940 119 K CB -0.031 32.432 32.500 -0.063 0.000 0.729 119 K HN 0.448 nan 8.250 nan 0.000 0.451 120 D N 1.484 121.846 120.400 -0.064 0.000 2.271 120 D HA -0.216 4.622 4.640 0.330 0.000 0.207 120 D C 1.807 178.086 176.300 -0.034 0.000 0.983 120 D CA 0.953 54.917 54.000 -0.060 0.000 0.878 120 D CB -0.213 40.526 40.800 -0.101 0.000 0.920 120 D HN 0.398 nan 8.370 nan 0.000 0.479 121 L N -0.189 121.020 121.223 -0.022 0.000 2.529 121 L HA 0.143 4.681 4.340 0.330 0.000 0.223 121 L C 2.768 179.648 176.870 0.018 0.000 1.113 121 L CA -0.176 54.666 54.840 0.004 0.000 0.861 121 L CB -0.224 41.845 42.059 0.016 0.000 1.012 121 L HN -0.057 nan 8.230 nan 0.000 0.461 122 R N 1.195 121.705 120.500 0.016 0.000 2.096 122 R HA -0.161 4.378 4.340 0.330 0.000 0.240 122 R C 1.076 177.391 176.300 0.025 0.000 1.139 122 R CA 1.818 57.936 56.100 0.029 0.000 0.952 122 R CB -0.007 30.314 30.300 0.034 0.000 0.854 122 R HN 0.390 nan 8.270 nan 0.000 0.436 123 N N 0.905 119.615 118.700 0.018 0.000 2.251 123 N HA -0.027 4.911 4.740 0.330 0.000 0.217 123 N C -0.941 174.580 175.510 0.019 0.000 1.124 123 N CA 0.036 53.096 53.050 0.017 0.000 0.843 123 N CB 0.352 38.846 38.487 0.013 0.000 1.024 123 N HN 0.286 nan 8.380 nan 0.000 0.501 124 D N 1.432 121.846 120.400 0.024 0.000 2.343 124 D HA -0.022 4.816 4.640 0.330 0.000 0.255 124 D C 1.348 177.676 176.300 0.047 0.000 1.187 124 D CA -0.104 53.918 54.000 0.036 0.000 0.875 124 D CB 1.201 42.028 40.800 0.045 0.000 1.136 124 D HN 0.157 nan 8.370 nan 0.000 0.469 125 E N 3.532 123.763 120.200 0.052 0.000 2.035 125 E HA -0.392 4.156 4.350 0.330 0.000 0.204 125 E C 1.533 178.175 176.600 0.069 0.000 1.025 125 E CA 1.290 57.722 56.400 0.053 0.000 0.835 125 E CB -0.208 29.524 29.700 0.053 0.000 0.764 125 E HN 0.761 nan 8.360 nan 0.000 0.457 126 H N -0.219 118.857 119.070 0.010 0.000 2.353 126 H HA -0.130 4.623 4.556 0.328 0.000 0.298 126 H C 1.990 177.327 175.328 0.016 0.000 1.103 126 H CA 2.158 58.214 56.048 0.013 0.000 1.293 126 H CB -0.196 29.574 29.762 0.013 0.000 1.372 126 H HN 0.271 nan 8.280 nan 0.000 0.501 127 T N 1.206 115.789 114.554 0.047 0.000 2.652 127 T HA -0.141 4.408 4.350 0.330 0.000 0.267 127 T C 2.227 176.898 174.700 -0.048 0.000 1.039 127 T CA 1.363 63.461 62.100 -0.005 0.000 1.153 127 T CB -0.091 68.805 68.868 0.047 0.000 0.863 127 T HN 0.404 nan 8.240 nan 0.000 0.428 128 R N 0.487 120.975 120.500 -0.020 0.000 2.083 128 R HA -0.043 4.496 4.340 0.330 0.000 0.237 128 R C 2.713 178.988 176.300 -0.042 0.000 1.137 128 R CA 1.375 57.464 56.100 -0.018 0.000 0.951 128 R CB -0.309 29.990 30.300 -0.001 0.000 0.851 128 R HN 0.207 nan 8.270 nan 0.000 0.434 129 R N 0.616 121.078 120.500 -0.064 0.000 2.091 129 R HA -0.155 4.383 4.340 0.330 0.000 0.238 129 R C 2.191 178.431 176.300 -0.100 0.000 1.136 129 R CA 1.485 57.541 56.100 -0.074 0.000 0.959 129 R CB -0.306 29.945 30.300 -0.081 0.000 0.856 129 R HN 0.113 nan 8.270 nan 0.000 0.437 130 E N -0.166 119.932 120.200 -0.170 0.000 2.028 130 E HA -0.098 4.450 4.350 0.330 0.000 0.191 130 E C 1.639 178.193 176.600 -0.076 0.000 0.988 130 E CA 1.033 57.334 56.400 -0.165 0.000 0.799 130 E CB -0.216 29.322 29.700 -0.270 0.000 0.755 130 E HN 0.061 nan 8.360 nan 0.000 0.447 131 L N 0.435 121.625 121.223 -0.054 0.000 2.083 131 L HA -0.054 4.485 4.340 0.330 0.000 0.209 131 L C 2.301 179.161 176.870 -0.017 0.000 1.083 131 L CA 1.825 56.653 54.840 -0.021 0.000 0.752 131 L CB -1.739 40.318 42.059 -0.004 0.000 0.899 131 L HN 0.173 nan 8.230 nan 0.000 0.433 132 A N -0.524 122.282 122.820 -0.023 0.000 1.978 132 A HA -0.239 4.280 4.320 0.330 0.000 0.220 132 A C 2.349 179.924 177.584 -0.015 0.000 1.170 132 A CA 1.609 53.637 52.037 -0.016 0.000 0.636 132 A CB -0.401 18.588 19.000 -0.017 0.000 0.810 132 A HN 0.386 nan 8.150 nan 0.000 0.448 133 K N -1.052 119.335 120.400 -0.022 0.000 2.209 133 K HA 0.010 4.528 4.320 0.330 0.000 0.204 133 K C 1.408 178.003 176.600 -0.009 0.000 1.048 133 K CA 1.454 57.732 56.287 -0.016 0.000 0.940 133 K CB -0.173 32.314 32.500 -0.021 0.000 0.729 133 K HN 0.532 nan 8.250 nan 0.000 0.451 134 M N 0.285 119.880 119.600 -0.008 0.000 2.431 134 M HA 0.072 4.750 4.480 0.330 0.000 0.237 134 M C -0.090 176.210 176.300 -0.000 0.000 1.130 134 M CA 0.153 55.452 55.300 -0.002 0.000 1.002 134 M CB 0.363 32.964 32.600 0.002 0.000 1.524 134 M HN -0.040 nan 8.290 nan 0.000 0.482 135 K N 1.929 122.328 120.400 -0.003 0.000 3.096 135 K HA -0.193 4.326 4.320 0.330 0.000 0.266 135 K C -0.960 175.640 176.600 0.000 0.000 1.043 135 K CA 0.589 56.875 56.287 -0.002 0.000 0.758 135 K CB -0.695 31.804 32.500 -0.001 0.000 1.260 135 K HN 0.524 nan 8.250 nan 0.000 0.481 136 Q N -0.241 119.560 119.800 0.001 0.000 2.587 136 Q HA 0.513 5.051 4.340 0.330 0.000 0.293 136 Q C -1.029 174.975 176.000 0.007 0.000 1.083 136 Q CA -1.056 54.751 55.803 0.006 0.000 0.792 136 Q CB 2.152 30.897 28.738 0.011 0.000 1.484 136 Q HN 0.283 nan 8.270 nan 0.000 0.446 137 E N 0.212 120.421 120.200 0.014 0.000 2.429 137 E HA 0.421 4.970 4.350 0.330 0.000 0.276 137 E C -2.650 173.970 176.600 0.033 0.000 0.953 137 E CA -2.103 54.307 56.400 0.018 0.000 0.787 137 E CB 2.055 31.765 29.700 0.016 0.000 1.307 137 E HN 0.284 nan 8.360 nan 0.000 0.458 138 P HA -0.005 nan 4.420 nan 0.000 0.270 138 P C -0.621 176.725 177.300 0.077 0.000 1.223 138 P CA -0.313 62.825 63.100 0.064 0.000 0.785 138 P CB 0.374 32.109 31.700 0.059 0.000 0.923 139 V N 2.466 122.455 119.914 0.124 0.000 2.673 139 V HA -0.030 4.288 4.120 0.330 0.000 0.303 139 V C 0.946 177.119 176.094 0.132 0.000 1.046 139 V CA 0.455 62.839 62.300 0.139 0.000 1.126 139 V CB -0.463 31.527 31.823 0.278 0.000 0.934 139 V HN 0.448 nan 8.190 nan 0.000 0.487 140 K N 6.022 126.473 120.400 0.084 0.000 2.144 140 K HA 0.285 4.803 4.320 0.330 0.000 0.270 140 K C -1.635 175.024 176.600 0.097 0.000 1.005 140 K CA -1.529 54.802 56.287 0.074 0.000 0.932 140 K CB 1.057 33.576 32.500 0.032 0.000 1.021 140 K HN 0.313 nan 8.250 nan 0.000 0.462 141 P HA -0.238 nan 4.420 nan 0.000 0.216 141 P C 0.309 177.630 177.300 0.035 0.000 1.157 141 P CA 1.548 64.744 63.100 0.161 0.000 0.880 141 P CB 0.262 32.043 31.700 0.135 0.000 0.791 142 E N -0.234 119.965 120.200 -0.003 0.000 2.110 142 E HA -0.184 4.365 4.350 0.330 0.000 0.193 142 E C 1.954 178.483 176.600 -0.119 0.000 0.988 142 E CA 1.092 57.457 56.400 -0.058 0.000 0.804 142 E CB -0.998 28.681 29.700 -0.034 0.000 0.745 142 E HN 0.413 nan 8.360 nan 0.000 0.458 143 E N 0.171 120.312 120.200 -0.097 0.000 2.085 143 E HA -0.165 4.383 4.350 0.330 0.000 0.194 143 E C 2.181 178.622 176.600 -0.265 0.000 0.994 143 E CA 1.157 57.470 56.400 -0.145 0.000 0.801 143 E CB -0.334 29.303 29.700 -0.105 0.000 0.743 143 E HN 0.425 nan 8.360 nan 0.000 0.453 144 G N 0.526 109.140 108.800 -0.311 0.000 2.394 144 G HA2 -0.242 3.917 3.960 0.330 0.000 0.215 144 G HA3 -0.242 3.917 3.960 0.330 0.000 0.215 144 G C 1.520 175.661 174.900 -1.265 0.000 1.165 144 G CA 0.353 45.050 45.100 -0.671 0.000 0.784 144 G HN 0.084 nan 8.290 nan 0.000 0.535 145 R N 0.003 119.857 120.500 -1.076 0.000 2.091 145 R HA -0.109 4.430 4.340 0.330 0.000 0.238 145 R C 2.277 178.388 176.300 -0.316 0.000 1.136 145 R CA 1.682 57.432 56.100 -0.583 0.000 0.959 145 R CB -0.358 29.796 30.300 -0.244 0.000 0.856 145 R HN 0.389 nan 8.270 nan 0.000 0.437 146 D N -0.102 120.145 120.400 -0.255 0.000 2.104 146 D HA -0.204 4.634 4.640 0.330 0.000 0.194 146 D C 1.817 178.025 176.300 -0.153 0.000 0.994 146 D CA 1.308 55.209 54.000 -0.164 0.000 0.830 146 D CB 0.062 40.780 40.800 -0.137 0.000 0.959 146 D HN 0.001 nan 8.370 nan 0.000 0.452 147 M N 0.165 119.647 119.600 -0.197 0.000 2.175 147 M HA 0.049 4.727 4.480 0.330 0.000 0.264 147 M C 1.893 178.138 176.300 -0.092 0.000 1.063 147 M CA 1.554 56.764 55.300 -0.149 0.000 1.119 147 M CB -0.509 31.968 32.600 -0.205 0.000 1.377 147 M HN 0.078 nan 8.290 nan 0.000 0.415 148 A N 0.413 123.162 122.820 -0.118 0.000 1.859 148 A HA -0.271 4.247 4.320 0.330 0.000 0.217 148 A C 2.135 179.712 177.584 -0.011 0.000 1.198 148 A CA 2.397 54.428 52.037 -0.010 0.000 0.629 148 A CB -1.384 17.628 19.000 0.020 0.000 0.830 148 A HN 0.650 nan 8.150 nan 0.000 0.446 149 N N -0.150 118.522 118.700 -0.046 0.000 2.084 149 N HA -0.199 4.739 4.740 0.330 0.000 0.190 149 N C 1.912 177.406 175.510 -0.027 0.000 1.030 149 N CA 1.857 54.887 53.050 -0.034 0.000 0.849 149 N CB -0.521 37.938 38.487 -0.047 0.000 1.012 149 N HN 0.542 nan 8.380 nan 0.000 0.423 150 R N 0.606 121.083 120.500 -0.039 0.000 2.117 150 R HA -0.133 4.405 4.340 0.330 0.000 0.243 150 R C 1.982 178.273 176.300 -0.014 0.000 1.143 150 R CA 1.846 57.927 56.100 -0.031 0.000 0.968 150 R CB -0.431 29.842 30.300 -0.044 0.000 0.863 150 R HN 0.567 nan 8.270 nan 0.000 0.444 151 I N -3.494 117.075 120.570 -0.002 0.000 3.728 151 I HA 0.360 4.728 4.170 0.330 0.000 0.307 151 I C 0.826 176.959 176.117 0.026 0.000 1.276 151 I CA 0.516 61.827 61.300 0.018 0.000 1.285 151 I CB 0.508 38.532 38.000 0.039 0.000 1.038 151 I HN 0.231 nan 8.210 nan 0.000 0.445 152 G N 1.842 110.655 108.800 0.021 0.000 2.212 152 G HA2 -0.155 4.003 3.960 0.330 0.000 0.255 152 G HA3 -0.155 4.003 3.960 0.330 0.000 0.255 152 G C 0.302 175.236 174.900 0.056 0.000 1.062 152 G CA 0.018 45.135 45.100 0.028 0.000 0.815 152 G HN 0.923 nan 8.290 nan 0.000 0.497 153 A N -0.766 122.096 122.820 0.069 0.000 2.386 153 A HA 0.700 5.218 4.320 0.330 0.000 0.248 153 A C 1.005 178.673 177.584 0.141 0.000 1.082 153 A CA 0.593 52.699 52.037 0.115 0.000 0.789 153 A CB 0.424 19.502 19.000 0.131 0.000 1.025 153 A HN 1.223 nan 8.150 nan 0.000 0.490 154 F N 1.376 121.336 119.950 0.016 0.000 2.186 154 F HA 0.289 5.011 4.527 0.325 0.000 0.299 154 F C 1.087 176.899 175.800 0.020 0.000 1.090 154 F CA 1.688 59.694 58.000 0.009 0.000 1.307 154 F CB 0.032 39.029 39.000 -0.006 0.000 1.019 154 F HN 0.728 nan 8.300 nan 0.000 0.489 155 G N -1.974 106.944 108.800 0.196 0.000 2.608 155 G HA2 0.369 4.527 3.960 0.330 0.000 0.291 155 G HA3 0.369 4.527 3.960 0.330 0.000 0.291 155 G C -2.516 172.504 174.900 0.201 0.000 1.425 155 G CA -0.567 44.606 45.100 0.121 0.000 0.787 155 G HN 0.061 nan 8.290 nan 0.000 0.484 156 Y N 0.653 120.974 120.300 0.036 0.000 2.425 156 Y HA 0.844 5.526 4.550 0.219 0.000 0.344 156 Y C -0.797 175.120 175.900 0.029 0.000 0.969 156 Y CA -1.408 56.720 58.100 0.047 0.000 1.052 156 Y CB 2.009 40.502 38.460 0.055 0.000 1.215 156 Y HN 0.476 nan 8.280 nan 0.000 0.451 157 M N 4.947 124.137 119.600 -0.684 0.000 2.371 157 M HA 0.311 4.990 4.480 0.330 0.000 0.287 157 M C -1.495 174.391 176.300 -0.690 0.000 1.149 157 M CA -0.584 54.402 55.300 -0.524 0.000 0.929 157 M CB 2.455 34.893 32.600 -0.271 0.000 1.683 157 M HN 0.739 nan 8.290 nan 0.000 0.470 158 E N 1.697 121.605 120.200 -0.486 0.000 2.183 158 E HA 0.696 5.245 4.350 0.330 0.000 0.271 158 E C -1.020 175.450 176.600 -0.217 0.000 0.919 158 E CA -0.574 55.607 56.400 -0.365 0.000 0.781 158 E CB 2.550 32.109 29.700 -0.235 0.000 1.140 158 E HN 0.871 nan 8.360 nan 0.000 0.402 159 C N 0.198 119.382 119.300 -0.194 0.000 3.173 159 C HA 0.776 5.435 4.460 0.330 0.000 0.310 159 C C -0.501 174.422 174.990 -0.111 0.000 1.306 159 C CA -0.922 58.023 59.018 -0.122 0.000 1.426 159 C CB 1.311 28.995 27.740 -0.093 0.000 1.800 159 C HN 0.609 nan 8.230 nan 0.000 0.470 160 S N 0.782 116.430 115.700 -0.087 0.000 2.596 160 S HA 0.616 5.284 4.470 0.330 0.000 0.318 160 S C 0.874 175.417 174.600 -0.095 0.000 1.097 160 S CA 0.269 58.405 58.200 -0.107 0.000 1.080 160 S CB 1.235 64.360 63.200 -0.125 0.000 0.991 160 S HN 2.012 nan 8.310 nan 0.000 0.471 161 A N 5.105 127.886 122.820 -0.065 0.000 2.024 161 A HA -0.087 4.431 4.320 0.330 0.000 0.220 161 A C 2.030 179.519 177.584 -0.158 0.000 1.164 161 A CA 1.771 53.824 52.037 0.027 0.000 0.643 161 A CB -0.463 18.658 19.000 0.202 0.000 0.806 161 A HN 0.851 nan 8.150 nan 0.000 0.451 162 K N -0.584 119.486 120.400 -0.549 0.000 2.116 162 K HA -0.096 4.422 4.320 0.330 0.000 0.203 162 K C 1.729 178.011 176.600 -0.530 0.000 1.052 162 K CA 1.702 57.284 56.287 -1.175 0.000 0.952 162 K CB -0.110 31.777 32.500 -1.021 0.000 0.729 162 K HN 0.591 nan 8.250 nan 0.000 0.446 163 T N -2.418 111.966 114.554 -0.283 0.000 3.069 163 T HA 0.246 4.794 4.350 0.330 0.000 0.252 163 T C 0.361 175.013 174.700 -0.081 0.000 1.053 163 T CA -0.053 61.956 62.100 -0.152 0.000 0.964 163 T CB 0.099 68.896 68.868 -0.117 0.000 1.005 163 T HN 0.243 nan 8.240 nan 0.000 0.532 164 K N 0.099 120.459 120.400 -0.067 0.000 3.529 164 K HA -0.169 4.349 4.320 0.330 0.000 0.313 164 K C -0.270 176.328 176.600 -0.003 0.000 1.316 164 K CA 1.092 57.374 56.287 -0.009 0.000 0.988 164 K CB -1.727 30.778 32.500 0.009 0.000 1.252 164 K HN 0.508 nan 8.250 nan 0.000 0.438 165 D N 0.350 120.732 120.400 -0.029 0.000 2.450 165 D HA 0.265 5.103 4.640 0.330 0.000 0.247 165 D C 1.385 177.675 176.300 -0.017 0.000 1.162 165 D CA 1.989 55.975 54.000 -0.023 0.000 0.879 165 D CB 0.481 41.258 40.800 -0.039 0.000 1.163 165 D HN 0.359 nan 8.370 nan 0.000 0.472 166 G N 2.287 111.086 108.800 -0.002 0.000 2.220 166 G HA2 -0.352 3.806 3.960 0.330 0.000 0.269 166 G HA3 -0.352 3.806 3.960 0.330 0.000 0.269 166 G C 1.357 176.273 174.900 0.028 0.000 0.977 166 G CA 0.494 45.590 45.100 -0.006 0.000 0.634 166 G HN 0.511 nan 8.290 nan 0.000 0.539 167 V N 0.714 120.669 119.914 0.069 0.000 2.231 167 V HA -0.247 4.072 4.120 0.330 0.000 0.248 167 V C 2.831 179.081 176.094 0.260 0.000 1.054 167 V CA 2.969 65.370 62.300 0.169 0.000 1.015 167 V CB -0.576 31.348 31.823 0.168 0.000 0.638 167 V HN 0.545 nan 8.190 nan 0.000 0.444 168 R N -0.373 120.253 120.500 0.210 0.000 2.073 168 R HA -0.217 4.321 4.340 0.330 0.000 0.234 168 R C 2.385 178.784 176.300 0.165 0.000 1.134 168 R CA 1.978 58.218 56.100 0.234 0.000 0.952 168 R CB -0.230 30.172 30.300 0.169 0.000 0.850 168 R HN 0.572 nan 8.270 nan 0.000 0.433 169 E N -0.258 119.998 120.200 0.094 0.000 2.097 169 E HA -0.196 4.353 4.350 0.330 0.000 0.196 169 E C 1.917 178.517 176.600 -0.000 0.000 1.000 169 E CA 1.457 57.884 56.400 0.045 0.000 0.804 169 E CB -0.246 29.463 29.700 0.016 0.000 0.740 169 E HN 0.100 nan 8.360 nan 0.000 0.454 170 V N 0.086 119.981 119.914 -0.033 0.000 2.255 170 V HA -0.266 4.052 4.120 0.330 0.000 0.247 170 V C 1.843 177.731 176.094 -0.343 0.000 1.051 170 V CA 1.931 64.106 62.300 -0.209 0.000 1.018 170 V CB -0.469 31.171 31.823 -0.305 0.000 0.641 170 V HN 0.218 nan 8.190 nan 0.000 0.445 171 F N 0.184 119.968 119.950 -0.277 0.000 2.206 171 F HA -0.050 4.676 4.527 0.331 0.000 0.298 171 F C 2.438 178.124 175.800 -0.190 0.000 1.090 171 F CA 1.299 59.060 58.000 -0.398 0.000 1.323 171 F CB -0.559 37.822 39.000 -1.032 0.000 1.028 171 F HN 0.168 nan 8.300 nan 0.000 0.492 172 E N 0.010 120.259 120.200 0.081 0.000 2.118 172 E HA -0.280 4.268 4.350 0.330 0.000 0.195 172 E C 2.192 178.808 176.600 0.026 0.000 0.992 172 E CA 1.506 57.951 56.400 0.075 0.000 0.804 172 E CB -0.298 29.457 29.700 0.091 0.000 0.741 172 E HN 0.439 nan 8.360 nan 0.000 0.458 173 M N 0.503 120.101 119.600 -0.002 0.000 2.132 173 M HA -0.098 4.581 4.480 0.330 0.000 0.263 173 M C 2.276 178.517 176.300 -0.099 0.000 1.065 173 M CA 1.604 56.916 55.300 0.020 0.000 1.122 173 M CB -0.016 32.620 32.600 0.060 0.000 1.365 173 M HN 0.106 nan 8.290 nan 0.000 0.411 174 A N -0.074 122.632 122.820 -0.190 0.000 1.972 174 A HA -0.128 4.390 4.320 0.330 0.000 0.219 174 A C 2.014 179.474 177.584 -0.206 0.000 1.169 174 A CA 2.185 54.068 52.037 -0.258 0.000 0.635 174 A CB -1.159 17.655 19.000 -0.311 0.000 0.810 174 A HN 0.621 nan 8.150 nan 0.000 0.446 175 T N -0.392 114.095 114.554 -0.111 0.000 2.732 175 T HA -0.104 4.444 4.350 0.330 0.000 0.261 175 T C 2.060 176.707 174.700 -0.089 0.000 1.040 175 T CA 1.224 63.292 62.100 -0.053 0.000 1.145 175 T CB -0.243 68.642 68.868 0.028 0.000 0.866 175 T HN 0.488 nan 8.240 nan 0.000 0.427 176 R N 1.173 121.628 120.500 -0.075 0.000 2.096 176 R HA -0.090 4.448 4.340 0.330 0.000 0.240 176 R C 2.860 179.019 176.300 -0.234 0.000 1.139 176 R CA 1.511 57.580 56.100 -0.053 0.000 0.952 176 R CB -0.717 29.628 30.300 0.075 0.000 0.854 176 R HN 0.403 nan 8.270 nan 0.000 0.436 177 A N 1.385 123.831 122.820 -0.624 0.000 1.883 177 A HA -0.163 4.355 4.320 0.330 0.000 0.217 177 A C 2.412 179.698 177.584 -0.498 0.000 1.186 177 A CA 1.887 53.212 52.037 -1.186 0.000 0.624 177 A CB -0.778 17.330 19.000 -1.486 0.000 0.822 177 A HN 0.434 nan 8.150 nan 0.000 0.444 178 A N -0.937 121.694 122.820 -0.315 0.000 2.076 178 A HA -0.007 4.511 4.320 0.330 0.000 0.220 178 A C 1.951 179.473 177.584 -0.103 0.000 1.160 178 A CA 1.544 53.481 52.037 -0.167 0.000 0.653 178 A CB -0.459 18.475 19.000 -0.110 0.000 0.801 178 A HN 0.492 nan 8.150 nan 0.000 0.455 179 L N -0.967 120.200 121.223 -0.093 0.000 2.616 179 L HA 0.078 4.616 4.340 0.330 0.000 0.229 179 L C 0.847 177.706 176.870 -0.017 0.000 1.110 179 L CA -0.314 54.504 54.840 -0.038 0.000 0.884 179 L CB -0.067 41.983 42.059 -0.014 0.000 1.115 179 L HN 0.397 nan 8.230 nan 0.000 0.481 180 Q N 1.310 121.094 119.800 -0.027 0.000 2.310 180 Q HA 0.025 4.563 4.340 0.330 0.000 0.315 180 Q C 0.759 176.773 176.000 0.023 0.000 1.081 180 Q CA 0.297 56.117 55.803 0.028 0.000 0.981 180 Q CB 0.849 29.621 28.738 0.056 0.000 1.184 180 Q HN 0.358 nan 8.270 nan 0.000 0.389 181 A N 0.000 122.842 122.820 0.036 0.000 2.254 181 A HA 0.000 4.518 4.320 0.330 0.000 0.244 181 A CA 0.000 52.052 52.037 0.026 0.000 0.836 181 A CB 0.000 19.017 19.000 0.029 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486