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 2wih_1_C DATA FIRST_RESID 0 DATA SEQUENCE DMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY THEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLRL 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.292 176.300 -0.014 0.000 2.045 0 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 0 D CB 0.000 40.807 40.800 0.011 0.000 0.688 1 M N 1.658 121.259 119.600 0.001 0.000 2.492 1 M HA 0.039 4.519 4.480 0.000 0.000 0.262 1 M C 1.105 177.401 176.300 -0.007 0.000 1.090 1 M CA 1.109 56.400 55.300 -0.015 0.000 1.110 1 M CB -0.449 32.062 32.600 -0.148 0.000 1.407 1 M HN 0.223 nan 8.290 nan 0.000 0.470 2 E N -1.221 118.958 120.200 -0.035 0.000 2.478 2 E HA -0.007 4.343 4.350 0.000 0.000 0.194 2 E C 0.777 177.330 176.600 -0.078 0.000 1.045 2 E CA 0.360 56.734 56.400 -0.044 0.000 0.868 2 E CB -0.620 29.056 29.700 -0.040 0.000 0.885 2 E HN 0.417 nan 8.360 nan 0.000 0.505 3 N N 0.300 118.907 118.700 -0.154 0.000 2.398 3 N HA 0.073 4.813 4.740 0.000 0.000 0.188 3 N C -0.697 174.573 175.510 -0.401 0.000 1.122 3 N CA 0.182 53.062 53.050 -0.283 0.000 0.866 3 N CB 0.071 38.330 38.487 -0.382 0.000 0.970 3 N HN 0.050 nan 8.380 nan 0.000 0.462 4 F N 0.569 120.464 119.950 -0.091 0.000 2.443 4 F HA 0.349 4.876 4.527 0.000 0.000 0.335 4 F C 0.595 176.338 175.800 -0.096 0.000 1.104 4 F CA -1.001 56.944 58.000 -0.092 0.000 1.013 4 F CB 1.479 40.413 39.000 -0.111 0.000 1.136 4 F HN -0.239 nan 8.300 nan 0.000 0.470 5 Q N 3.322 123.197 119.800 0.124 0.000 2.307 5 Q HA 0.321 4.661 4.340 0.000 0.000 0.262 5 Q C -1.058 174.945 176.000 0.004 0.000 0.961 5 Q CA -0.611 55.209 55.803 0.029 0.000 0.882 5 Q CB 1.151 29.891 28.738 0.003 0.000 1.264 5 Q HN 0.458 nan 8.270 nan 0.000 0.446 6 K N 2.935 123.298 120.400 -0.063 0.000 2.379 6 K HA 0.139 4.459 4.320 0.000 0.000 0.284 6 K C -0.014 176.558 176.600 -0.048 0.000 1.044 6 K CA -0.140 56.081 56.287 -0.109 0.000 0.974 6 K CB 1.064 33.395 32.500 -0.281 0.000 0.962 6 K HN 0.526 nan 8.250 nan 0.000 0.474 7 V N 2.016 121.922 119.914 -0.013 0.000 2.690 7 V HA -0.017 4.103 4.120 0.000 0.000 0.240 7 V C 0.329 176.449 176.094 0.043 0.000 1.078 7 V CA 0.772 63.072 62.300 -0.000 0.000 1.102 7 V CB -0.074 31.730 31.823 -0.032 0.000 0.800 7 V HN 0.943 nan 8.190 nan 0.000 0.479 8 E N -0.064 120.194 120.200 0.096 0.000 2.388 8 E HA 0.296 4.646 4.350 0.000 0.000 0.282 8 E C -1.213 175.525 176.600 0.229 0.000 1.026 8 E CA -0.828 55.659 56.400 0.145 0.000 0.820 8 E CB 1.649 31.411 29.700 0.102 0.000 1.226 8 E HN 0.086 nan 8.360 nan 0.000 0.432 9 K N 2.678 123.213 120.400 0.224 0.000 2.379 9 K HA 0.207 4.527 4.320 0.000 0.000 0.284 9 K C 0.787 177.421 176.600 0.056 0.000 1.044 9 K CA 0.137 56.483 56.287 0.099 0.000 0.974 9 K CB 0.362 32.882 32.500 0.033 0.000 0.962 9 K HN 0.593 nan 8.250 nan 0.000 0.474 10 I N 0.279 120.867 120.570 0.031 0.000 4.154 10 I HA 0.420 4.590 4.170 0.000 0.000 0.334 10 I C 0.486 176.618 176.117 0.026 0.000 1.371 10 I CA -0.648 60.692 61.300 0.066 0.000 1.110 10 I CB 1.055 39.145 38.000 0.149 0.000 1.085 10 I HN 0.517 nan 8.210 nan 0.000 0.398 11 G N 0.995 109.785 108.800 -0.017 0.000 2.732 11 G HA2 0.595 4.555 3.960 0.000 0.000 0.296 11 G HA3 0.595 4.555 3.960 0.000 0.000 0.296 11 G C -1.772 173.115 174.900 -0.022 0.000 1.448 11 G CA -0.296 44.821 45.100 0.028 0.000 0.911 11 G HN 0.063 nan 8.290 nan 0.000 0.528 12 E N -0.625 119.559 120.200 -0.027 0.000 2.366 12 E HA 0.721 5.071 4.350 0.000 0.000 0.278 12 E C -0.322 176.081 176.600 -0.328 0.000 0.923 12 E CA -0.587 55.682 56.400 -0.218 0.000 0.761 12 E CB 2.793 32.396 29.700 -0.162 0.000 1.231 12 E HN 1.118 nan 8.360 nan 0.000 0.443 13 G N -0.410 107.964 108.800 -0.709 0.000 2.430 13 G HA2 0.171 4.131 3.960 0.000 0.000 0.300 13 G HA3 0.171 4.131 3.960 0.000 0.000 0.300 13 G C 0.337 174.911 174.900 -0.543 0.000 1.330 13 G CA -0.171 44.583 45.100 -0.576 0.000 0.813 13 G HN 0.305 nan 8.290 nan 0.000 0.487 14 T N 0.141 114.547 114.554 -0.248 0.000 2.788 14 T HA -0.160 4.190 4.350 0.000 0.000 0.268 14 T C 2.071 176.686 174.700 -0.143 0.000 1.044 14 T CA 2.553 64.570 62.100 -0.139 0.000 1.139 14 T CB -0.545 68.306 68.868 -0.029 0.000 0.867 14 T HN 0.648 nan 8.240 nan 0.000 0.454 15 Y N 1.937 122.219 120.300 -0.031 0.000 2.274 15 Y HA 0.305 4.855 4.550 0.000 0.000 0.290 15 Y C 1.348 177.228 175.900 -0.033 0.000 1.145 15 Y CA 0.156 58.239 58.100 -0.029 0.000 1.203 15 Y CB -0.819 37.622 38.460 -0.031 0.000 0.984 15 Y HN 0.359 nan 8.280 nan 0.000 0.533 16 G N -0.465 107.951 108.800 -0.640 0.000 2.295 16 G HA2 0.232 4.192 3.960 0.000 0.000 0.155 16 G HA3 0.232 4.192 3.960 0.000 0.000 0.155 16 G C -1.655 172.944 174.900 -0.502 0.000 1.307 16 G CA -0.425 44.471 45.100 -0.339 0.000 1.140 16 G HN 0.337 nan 8.290 nan 0.000 0.470 17 V N -0.105 119.734 119.914 -0.126 0.000 2.876 17 V HA 0.766 4.886 4.120 0.000 0.000 0.312 17 V C -0.312 175.763 176.094 -0.032 0.000 1.085 17 V CA -0.762 61.434 62.300 -0.174 0.000 0.945 17 V CB 1.830 33.458 31.823 -0.324 0.000 1.017 17 V HN 0.941 nan 8.190 nan 0.000 0.428 18 V N 3.247 123.090 119.914 -0.119 0.000 2.487 18 V HA 0.531 4.651 4.120 0.000 0.000 0.298 18 V C -1.232 174.730 176.094 -0.219 0.000 1.028 18 V CA -0.680 61.581 62.300 -0.065 0.000 0.860 18 V CB 1.521 33.365 31.823 0.035 0.000 0.991 18 V HN 0.760 nan 8.190 nan 0.000 0.427 19 Y N 2.331 122.685 120.300 0.090 0.000 2.420 19 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 19 Y C 0.418 176.341 175.900 0.037 0.000 1.094 19 Y CA -0.789 57.345 58.100 0.057 0.000 1.126 19 Y CB 1.557 40.036 38.460 0.031 0.000 1.217 19 Y HN 0.504 nan 8.280 nan 0.000 0.462 20 K N 2.077 122.580 120.400 0.173 0.000 2.297 20 K HA 0.717 5.037 4.320 0.000 0.000 0.286 20 K C -1.063 175.503 176.600 -0.057 0.000 1.053 20 K CA -0.148 56.109 56.287 -0.050 0.000 0.940 20 K CB 0.344 32.728 32.500 -0.194 0.000 1.019 20 K HN 0.806 nan 8.250 nan 0.000 0.475 21 A N 4.296 127.052 122.820 -0.107 0.000 2.527 21 A HA 0.570 4.890 4.320 0.000 0.000 0.293 21 A C -1.340 176.252 177.584 0.013 0.000 1.117 21 A CA -0.942 51.074 52.037 -0.034 0.000 0.723 21 A CB 1.523 20.500 19.000 -0.039 0.000 1.313 21 A HN 0.827 nan 8.150 nan 0.000 0.411 22 R N 1.285 121.842 120.500 0.095 0.000 2.437 22 R HA 0.270 4.610 4.340 0.000 0.000 0.310 22 R C -0.934 175.456 176.300 0.150 0.000 0.955 22 R CA -0.674 55.478 56.100 0.086 0.000 0.851 22 R CB 0.936 31.244 30.300 0.013 0.000 1.161 22 R HN 0.819 nan 8.270 nan 0.000 0.446 23 N N 3.476 122.231 118.700 0.091 0.000 2.431 23 N HA -0.022 4.718 4.740 0.000 0.000 0.265 23 N C 0.143 175.570 175.510 -0.138 0.000 1.184 23 N CA 0.490 53.437 53.050 -0.172 0.000 0.943 23 N CB 1.024 39.401 38.487 -0.183 0.000 1.080 23 N HN 0.606 nan 8.380 nan 0.000 0.477 24 K N 3.098 123.395 120.400 -0.173 0.000 2.283 24 K HA -0.035 4.285 4.320 0.000 0.000 0.202 24 K C 1.341 177.882 176.600 -0.099 0.000 1.048 24 K CA 0.982 57.205 56.287 -0.107 0.000 0.948 24 K CB 0.325 32.763 32.500 -0.104 0.000 0.742 24 K HN 0.535 nan 8.250 nan 0.000 0.458 25 L N -0.302 120.843 121.223 -0.130 0.000 2.316 25 L HA -0.024 4.316 4.340 0.000 0.000 0.207 25 L C 2.302 179.126 176.870 -0.077 0.000 1.070 25 L CA 1.014 55.795 54.840 -0.100 0.000 0.820 25 L CB -0.052 41.938 42.059 -0.115 0.000 0.992 25 L HN 0.231 nan 8.230 nan 0.000 0.466 26 T N -4.770 109.733 114.554 -0.084 0.000 3.001 26 T HA 0.260 4.610 4.350 0.000 0.000 0.251 26 T C 1.500 176.181 174.700 -0.032 0.000 1.040 26 T CA 0.556 62.624 62.100 -0.053 0.000 0.985 26 T CB 0.886 69.723 68.868 -0.051 0.000 1.011 26 T HN 0.373 nan 8.240 nan 0.000 0.509 27 G N 1.514 110.293 108.800 -0.035 0.000 2.205 27 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 27 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 27 G C -0.099 174.805 174.900 0.007 0.000 0.980 27 G CA 0.296 45.388 45.100 -0.013 0.000 0.632 27 G HN 0.843 nan 8.290 nan 0.000 0.533 28 E N 0.544 120.753 120.200 0.015 0.000 2.465 28 E HA 0.342 4.692 4.350 0.000 0.000 0.260 28 E C 0.278 176.918 176.600 0.067 0.000 0.980 28 E CA -0.224 56.204 56.400 0.047 0.000 0.927 28 E CB 0.549 30.285 29.700 0.061 0.000 0.934 28 E HN 0.148 nan 8.360 nan 0.000 0.459 29 V N 5.167 125.113 119.914 0.052 0.000 2.509 29 V HA 0.335 4.455 4.120 0.000 0.000 0.284 29 V C 0.006 176.124 176.094 0.039 0.000 1.047 29 V CA -0.388 61.907 62.300 -0.009 0.000 0.952 29 V CB 1.601 33.373 31.823 -0.084 0.000 0.988 29 V HN 0.489 nan 8.190 nan 0.000 0.469 30 V N 3.077 122.982 119.914 -0.015 0.000 3.049 30 V HA 0.743 4.863 4.120 0.000 0.000 0.309 30 V C -0.199 175.937 176.094 0.070 0.000 1.148 30 V CA -0.674 61.677 62.300 0.085 0.000 0.990 30 V CB 2.412 34.291 31.823 0.094 0.000 1.039 30 V HN 0.949 nan 8.190 nan 0.000 0.430 31 A N 4.627 127.577 122.820 0.217 0.000 2.294 31 A HA 0.686 5.006 4.320 0.000 0.000 0.316 31 A C -0.705 176.984 177.584 0.176 0.000 1.359 31 A CA -0.212 51.968 52.037 0.238 0.000 0.956 31 A CB 0.133 19.303 19.000 0.283 0.000 1.155 31 A HN 0.770 nan 8.150 nan 0.000 0.544 32 L N 3.205 124.490 121.223 0.103 0.000 2.255 32 L HA 0.353 4.693 4.340 0.000 0.000 0.289 32 L C 0.195 177.193 176.870 0.214 0.000 1.046 32 L CA -0.401 54.481 54.840 0.070 0.000 0.816 32 L CB 0.930 42.946 42.059 -0.071 0.000 1.197 32 L HN 0.746 nan 8.230 nan 0.000 0.427 33 K N 5.536 126.089 120.400 0.255 0.000 2.227 33 K HA 0.242 4.562 4.320 0.000 0.000 0.280 33 K C -0.649 176.104 176.600 0.255 0.000 1.041 33 K CA -0.549 55.885 56.287 0.244 0.000 0.905 33 K CB 0.920 33.572 32.500 0.254 0.000 1.068 33 K HN 0.395 nan 8.250 nan 0.000 0.470 34 K N 6.467 127.000 120.400 0.222 0.000 2.389 34 K HA 0.286 4.606 4.320 0.000 0.000 0.261 34 K C -1.047 175.568 176.600 0.024 0.000 1.014 34 K CA -0.519 55.836 56.287 0.112 0.000 0.920 34 K CB 0.625 33.283 32.500 0.264 0.000 1.149 34 K HN 0.575 nan 8.250 nan 0.000 0.444 35 I N 4.500 125.032 120.570 -0.064 0.000 2.336 35 I HA 0.328 4.498 4.170 0.000 0.000 0.292 35 I C 0.231 176.289 176.117 -0.098 0.000 0.991 35 I CA -0.843 60.436 61.300 -0.035 0.000 1.227 35 I CB 1.487 39.480 38.000 -0.011 0.000 1.366 35 I HN 0.415 nan 8.210 nan 0.000 0.466 36 R N 6.327 126.793 120.500 -0.057 0.000 2.297 36 R HA 0.573 4.913 4.340 0.000 0.000 0.308 36 R C -1.013 175.270 176.300 -0.028 0.000 1.029 36 R CA -0.647 55.422 56.100 -0.050 0.000 0.929 36 R CB 1.079 31.361 30.300 -0.029 0.000 1.046 36 R HN 0.507 nan 8.270 nan 0.000 0.461 37 L N 2.245 123.457 121.223 -0.017 0.000 2.295 37 L HA 0.214 4.554 4.340 0.000 0.000 0.285 37 L C 0.032 176.909 176.870 0.012 0.000 1.035 37 L CA -0.785 54.059 54.840 0.006 0.000 0.806 37 L CB 1.347 43.428 42.059 0.036 0.000 1.214 37 L HN 0.463 nan 8.230 nan 0.000 0.426 38 D N 1.857 122.265 120.400 0.012 0.000 2.344 38 D HA 0.054 4.694 4.640 0.000 0.000 0.253 38 D C 0.606 176.919 176.300 0.021 0.000 1.255 38 D CA -0.009 53.999 54.000 0.013 0.000 0.894 38 D CB 1.116 41.921 40.800 0.010 0.000 1.067 38 D HN 0.465 nan 8.370 nan 0.000 0.492 39 T N 2.907 117.474 114.554 0.022 0.000 3.188 39 T HA -0.008 4.342 4.350 0.000 0.000 0.250 39 T C 1.266 175.977 174.700 0.019 0.000 1.077 39 T CA 0.148 62.263 62.100 0.026 0.000 0.967 39 T CB 0.111 68.993 68.868 0.024 0.000 1.006 39 T HN 0.642 nan 8.240 nan 0.000 0.552 40 E N 0.517 120.726 120.200 0.015 0.000 2.474 40 E HA 0.036 4.386 4.350 0.000 0.000 0.215 40 E C 1.512 178.119 176.600 0.011 0.000 0.867 40 E CA 0.306 56.713 56.400 0.012 0.000 1.135 40 E CB 0.285 29.990 29.700 0.009 0.000 1.147 40 E HN 0.383 nan 8.360 nan 0.000 0.534 41 T N -3.188 111.373 114.554 0.012 0.000 3.130 41 T HA 0.257 4.607 4.350 0.000 0.000 0.288 41 T C 1.062 175.769 174.700 0.011 0.000 0.936 41 T CA -0.050 62.056 62.100 0.010 0.000 0.897 41 T CB 0.572 69.444 68.868 0.007 0.000 1.178 41 T HN 0.131 nan 8.240 nan 0.000 0.543 42 E N 0.669 120.878 120.200 0.015 0.000 2.940 42 E HA 0.456 4.806 4.350 0.000 0.000 0.203 42 E C 1.229 177.842 176.600 0.022 0.000 0.995 42 E CA 0.672 57.082 56.400 0.016 0.000 1.396 42 E CB 0.767 30.475 29.700 0.013 0.000 1.310 42 E HN 0.530 nan 8.360 nan 0.000 0.613 43 G N 1.171 109.988 108.800 0.029 0.000 2.562 43 G HA2 -0.284 3.676 3.960 0.000 0.000 0.250 43 G HA3 -0.284 3.676 3.960 0.000 0.000 0.250 43 G C -0.283 174.636 174.900 0.032 0.000 1.269 43 G CA -0.166 44.961 45.100 0.044 0.000 0.919 43 G HN 0.270 nan 8.290 nan 0.000 0.574 44 V N 3.385 123.315 119.914 0.026 0.000 2.479 44 V HA 0.352 4.472 4.120 0.000 0.000 0.281 44 V C -1.278 174.811 176.094 -0.009 0.000 1.031 44 V CA -0.219 62.067 62.300 -0.023 0.000 1.038 44 V CB 0.861 32.639 31.823 -0.074 0.000 0.981 44 V HN 0.630 nan 8.190 nan 0.000 0.478 45 P HA 0.143 nan 4.420 nan 0.000 0.268 45 P C 0.885 178.192 177.300 0.013 0.000 1.205 45 P CA 0.088 63.194 63.100 0.009 0.000 0.771 45 P CB 0.617 32.327 31.700 0.017 0.000 0.858 46 S N 1.373 117.087 115.700 0.024 0.000 2.387 46 S HA -0.193 4.277 4.470 0.000 0.000 0.230 46 S C 1.848 176.470 174.600 0.036 0.000 1.035 46 S CA 2.126 60.345 58.200 0.032 0.000 1.014 46 S CB -1.139 62.088 63.200 0.044 0.000 0.836 46 S HN 0.763 nan 8.310 nan 0.000 0.466 47 T N 0.812 115.388 114.554 0.038 0.000 2.788 47 T HA 0.035 4.385 4.350 0.000 0.000 0.268 47 T C 1.894 176.613 174.700 0.031 0.000 1.044 47 T CA 1.107 63.228 62.100 0.034 0.000 1.139 47 T CB -0.520 68.368 68.868 0.032 0.000 0.867 47 T HN 0.375 nan 8.240 nan 0.000 0.454 48 A N 1.794 124.628 122.820 0.023 0.000 1.897 48 A HA 0.144 4.464 4.320 0.000 0.000 0.215 48 A C 2.399 179.984 177.584 0.003 0.000 1.181 48 A CA 1.032 53.077 52.037 0.013 0.000 0.620 48 A CB -0.649 18.343 19.000 -0.013 0.000 0.821 48 A HN 0.449 nan 8.150 nan 0.000 0.443 49 I N -0.062 120.508 120.570 0.000 0.000 2.151 49 I HA -0.242 3.928 4.170 0.000 0.000 0.243 49 I C 2.572 178.698 176.117 0.015 0.000 1.080 49 I CA 1.691 62.992 61.300 0.001 0.000 1.339 49 I CB -1.171 36.835 38.000 0.010 0.000 1.039 49 I HN 0.365 nan 8.210 nan 0.000 0.409 50 R N 0.039 120.557 120.500 0.031 0.000 2.100 50 R HA -0.123 4.217 4.340 0.000 0.000 0.220 50 R C 2.182 178.514 176.300 0.054 0.000 1.091 50 R CA 0.899 57.026 56.100 0.044 0.000 0.986 50 R CB -0.132 30.202 30.300 0.057 0.000 0.888 50 R HN 0.420 nan 8.270 nan 0.000 0.444 51 E N 1.268 121.506 120.200 0.063 0.000 2.023 51 E HA -0.204 4.146 4.350 0.000 0.000 0.196 51 E C 1.834 178.458 176.600 0.040 0.000 1.003 51 E CA 1.415 57.873 56.400 0.096 0.000 0.809 51 E CB -0.069 29.704 29.700 0.122 0.000 0.755 51 E HN 0.209 nan 8.360 nan 0.000 0.449 52 I N 1.114 121.694 120.570 0.017 0.000 2.113 52 I HA -0.304 3.866 4.170 0.000 0.000 0.238 52 I C 2.835 178.930 176.117 -0.037 0.000 1.070 52 I CA 1.541 62.823 61.300 -0.030 0.000 1.332 52 I CB -0.566 37.410 38.000 -0.040 0.000 1.044 52 I HN 0.275 nan 8.210 nan 0.000 0.402 53 S N 1.317 117.006 115.700 -0.018 0.000 2.382 53 S HA -0.143 4.327 4.470 0.000 0.000 0.228 53 S C 1.984 176.573 174.600 -0.019 0.000 1.027 53 S CA 1.108 59.299 58.200 -0.015 0.000 0.991 53 S CB -0.863 62.336 63.200 -0.001 0.000 0.823 53 S HN 0.412 nan 8.310 nan 0.000 0.469 54 L N -0.258 120.955 121.223 -0.016 0.000 2.131 54 L HA 0.118 4.458 4.340 0.000 0.000 0.206 54 L C 2.465 179.273 176.870 -0.103 0.000 1.087 54 L CA 0.443 55.268 54.840 -0.025 0.000 0.767 54 L CB -0.437 41.639 42.059 0.028 0.000 0.917 54 L HN 0.287 nan 8.230 nan 0.000 0.441 55 L N -0.041 121.088 121.223 -0.156 0.000 2.217 55 L HA -0.091 4.249 4.340 0.000 0.000 0.211 55 L C 2.383 179.176 176.870 -0.129 0.000 1.107 55 L CA 1.478 56.175 54.840 -0.238 0.000 0.783 55 L CB -0.662 41.267 42.059 -0.216 0.000 0.919 55 L HN 0.111 nan 8.230 nan 0.000 0.442 56 K N -0.241 120.109 120.400 -0.084 0.000 2.280 56 K HA -0.146 4.174 4.320 0.000 0.000 0.202 56 K C 1.471 178.063 176.600 -0.014 0.000 1.047 56 K CA 1.071 57.327 56.287 -0.052 0.000 0.942 56 K CB 0.087 32.564 32.500 -0.039 0.000 0.739 56 K HN 0.541 nan 8.250 nan 0.000 0.457 57 E N 0.122 120.321 120.200 -0.002 0.000 2.364 57 E HA 0.079 4.429 4.350 0.000 0.000 0.196 57 E C 0.316 176.986 176.600 0.116 0.000 0.990 57 E CA -0.003 56.434 56.400 0.061 0.000 0.886 57 E CB 0.352 30.090 29.700 0.062 0.000 0.866 57 E HN 0.136 nan 8.360 nan 0.000 0.493 58 L N 2.506 123.760 121.223 0.053 0.000 2.512 58 L HA 0.229 4.569 4.340 0.000 0.000 0.247 58 L C -0.118 176.817 176.870 0.108 0.000 1.204 58 L CA -0.228 54.703 54.840 0.152 0.000 1.153 58 L CB -0.345 41.697 42.059 -0.028 0.000 1.415 58 L HN 0.014 nan 8.230 nan 0.000 0.406 59 N N 2.066 120.847 118.700 0.134 0.000 2.408 59 N HA 0.182 4.922 4.740 0.000 0.000 0.257 59 N C -0.921 174.450 175.510 -0.232 0.000 1.064 59 N CA -0.199 52.836 53.050 -0.025 0.000 0.952 59 N CB 0.539 39.022 38.487 -0.007 0.000 1.093 59 N HN 0.411 nan 8.380 nan 0.000 0.490 60 H N 3.694 122.543 119.070 -0.369 0.000 3.112 60 H HA 0.152 4.708 4.556 0.000 0.000 0.347 60 H C -2.311 172.844 175.328 -0.288 0.000 1.188 60 H CA -1.173 54.554 56.048 -0.535 0.000 1.240 60 H CB 2.361 31.624 29.762 -0.832 0.000 1.920 60 H HN 0.388 nan 8.280 nan 0.000 0.535 61 P HA -0.058 nan 4.420 nan 0.000 0.220 61 P C 0.125 177.401 177.300 -0.040 0.000 1.148 61 P CA 1.112 64.084 63.100 -0.213 0.000 0.803 61 P CB 0.393 31.922 31.700 -0.285 0.000 0.782 62 N N -0.609 118.192 118.700 0.167 0.000 2.276 62 N HA 0.224 4.964 4.740 0.000 0.000 0.212 62 N C -0.013 175.529 175.510 0.054 0.000 1.127 62 N CA -0.088 53.019 53.050 0.096 0.000 0.834 62 N CB 0.049 38.583 38.487 0.079 0.000 1.014 62 N HN 0.181 nan 8.380 nan 0.000 0.491 63 I N 0.836 121.449 120.570 0.071 0.000 2.478 63 I HA 0.218 4.388 4.170 0.000 0.000 0.287 63 I C -0.249 175.905 176.117 0.060 0.000 1.042 63 I CA -1.094 60.254 61.300 0.080 0.000 1.067 63 I CB 2.203 40.241 38.000 0.064 0.000 1.233 63 I HN -0.244 nan 8.210 nan 0.000 0.431 64 V N 5.804 125.771 119.914 0.088 0.000 2.617 64 V HA -0.062 4.058 4.120 0.000 0.000 0.304 64 V C 0.548 176.734 176.094 0.153 0.000 1.040 64 V CA 0.204 62.558 62.300 0.089 0.000 1.149 64 V CB 0.396 32.254 31.823 0.057 0.000 0.914 64 V HN 0.664 nan 8.190 nan 0.000 0.487 65 K N 4.253 124.735 120.400 0.138 0.000 2.227 65 K HA 0.420 4.740 4.320 0.000 0.000 0.280 65 K C -0.692 175.955 176.600 0.078 0.000 1.041 65 K CA -0.837 55.496 56.287 0.076 0.000 0.905 65 K CB 1.036 33.548 32.500 0.020 0.000 1.068 65 K HN 0.528 nan 8.250 nan 0.000 0.470 66 L N 6.491 127.661 121.223 -0.089 0.000 2.315 66 L HA 0.156 4.496 4.340 0.000 0.000 0.283 66 L C 0.146 176.862 176.870 -0.257 0.000 1.089 66 L CA 0.431 55.011 54.840 -0.433 0.000 0.833 66 L CB 0.534 42.315 42.059 -0.464 0.000 1.170 66 L HN 0.846 nan 8.230 nan 0.000 0.442 67 L N 3.117 124.195 121.223 -0.241 0.000 2.354 67 L HA 0.342 4.682 4.340 0.000 0.000 0.212 67 L C -0.027 176.794 176.870 -0.082 0.000 1.091 67 L CA 0.240 55.021 54.840 -0.099 0.000 0.828 67 L CB 0.033 42.079 42.059 -0.022 0.000 0.973 67 L HN 0.667 nan 8.230 nan 0.000 0.461 68 D N -1.923 118.397 120.400 -0.134 0.000 2.783 68 D HA 0.304 4.944 4.640 0.000 0.000 0.253 68 D C -1.605 174.644 176.300 -0.085 0.000 1.206 68 D CA -0.159 53.803 54.000 -0.063 0.000 0.740 68 D CB 2.316 43.132 40.800 0.026 0.000 1.313 68 D HN -0.347 nan 8.370 nan 0.000 0.427 69 V N 2.140 122.041 119.914 -0.022 0.000 2.569 69 V HA 0.565 4.685 4.120 0.000 0.000 0.301 69 V C -0.541 175.605 176.094 0.086 0.000 1.044 69 V CA -0.599 61.706 62.300 0.007 0.000 0.874 69 V CB 1.530 33.343 31.823 -0.017 0.000 1.002 69 V HN 0.401 nan 8.190 nan 0.000 0.424 70 I N 4.374 125.039 120.570 0.158 0.000 2.389 70 I HA 0.478 4.648 4.170 0.000 0.000 0.288 70 I C -0.474 175.825 176.117 0.303 0.000 0.999 70 I CA -0.383 61.053 61.300 0.226 0.000 1.129 70 I CB 1.378 39.525 38.000 0.244 0.000 1.288 70 I HN 0.584 nan 8.210 nan 0.000 0.444 71 H N 5.266 124.408 119.070 0.119 0.000 2.725 71 H HA 0.511 5.067 4.556 0.000 0.000 0.283 71 H C -0.107 175.270 175.328 0.082 0.000 1.110 71 H CA -0.642 55.454 56.048 0.080 0.000 1.289 71 H CB 0.584 30.373 29.762 0.045 0.000 1.400 71 H HN 0.760 nan 8.280 nan 0.000 0.493 72 T N 0.166 114.848 114.554 0.214 0.000 2.924 72 T HA 0.139 4.489 4.350 0.000 0.000 0.301 72 T C 1.364 176.057 174.700 -0.013 0.000 1.120 72 T CA -0.333 61.818 62.100 0.085 0.000 0.940 72 T CB 0.971 69.934 68.868 0.157 0.000 1.591 72 T HN 0.459 nan 8.240 nan 0.000 0.578 73 E N 1.208 121.407 120.200 -0.001 0.000 2.051 73 E HA -0.145 4.205 4.350 0.000 0.000 0.192 73 E C 1.408 178.015 176.600 0.012 0.000 0.991 73 E CA 1.877 58.264 56.400 -0.021 0.000 0.799 73 E CB -0.072 29.628 29.700 -0.001 0.000 0.748 73 E HN 0.786 nan 8.360 nan 0.000 0.449 74 N N -1.579 117.145 118.700 0.040 0.000 2.232 74 N HA 0.107 4.847 4.740 0.000 0.000 0.240 74 N C -0.849 174.673 175.510 0.019 0.000 1.307 74 N CA -0.204 52.871 53.050 0.042 0.000 0.859 74 N CB 0.773 39.276 38.487 0.027 0.000 1.260 74 N HN -0.161 nan 8.380 nan 0.000 0.501 75 K N 1.022 121.430 120.400 0.014 0.000 2.259 75 K HA 0.511 4.831 4.320 0.000 0.000 0.252 75 K C -1.332 175.195 176.600 -0.122 0.000 0.936 75 K CA -0.543 55.653 56.287 -0.151 0.000 0.810 75 K CB 2.392 34.722 32.500 -0.283 0.000 1.143 75 K HN 0.040 nan 8.250 nan 0.000 0.427 76 L N 3.133 124.198 121.223 -0.263 0.000 2.349 76 L HA 0.484 4.824 4.340 0.000 0.000 0.278 76 L C -1.805 174.894 176.870 -0.285 0.000 0.996 76 L CA -0.377 54.357 54.840 -0.177 0.000 0.825 76 L CB 0.586 42.540 42.059 -0.175 0.000 1.243 76 L HN 0.553 nan 8.230 nan 0.000 0.412 77 Y N 5.374 125.706 120.300 0.054 0.000 2.335 77 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 77 Y C -0.389 175.514 175.900 0.005 0.000 0.977 77 Y CA -0.805 57.320 58.100 0.042 0.000 1.114 77 Y CB 1.565 40.045 38.460 0.033 0.000 1.182 77 Y HN 0.338 nan 8.280 nan 0.000 0.463 78 L N 4.799 126.120 121.223 0.164 0.000 2.287 78 L HA 0.524 4.864 4.340 0.000 0.000 0.287 78 L C -0.788 176.088 176.870 0.009 0.000 1.022 78 L CA -1.074 53.779 54.840 0.023 0.000 0.814 78 L CB 1.260 43.373 42.059 0.089 0.000 1.217 78 L HN 0.354 nan 8.230 nan 0.000 0.420 79 V N 3.964 123.789 119.914 -0.148 0.000 2.383 79 V HA 0.387 4.507 4.120 0.000 0.000 0.275 79 V C -0.202 175.769 176.094 -0.205 0.000 1.036 79 V CA -0.115 62.112 62.300 -0.121 0.000 0.889 79 V CB 0.975 32.740 31.823 -0.098 0.000 0.985 79 V HN 0.394 nan 8.190 nan 0.000 0.459 80 F N 2.151 122.099 119.950 -0.004 0.000 2.556 80 F HA 0.476 5.003 4.527 0.000 0.000 0.327 80 F C 0.689 176.513 175.800 0.039 0.000 1.059 80 F CA -1.063 56.944 58.000 0.012 0.000 0.953 80 F CB 1.450 40.454 39.000 0.007 0.000 1.227 80 F HN 0.619 nan 8.300 nan 0.000 0.478 81 E N 0.955 121.298 120.200 0.238 0.000 2.413 81 E HA 0.066 4.416 4.350 0.000 0.000 0.263 81 E C -1.188 175.520 176.600 0.179 0.000 1.015 81 E CA -0.264 56.235 56.400 0.165 0.000 0.916 81 E CB 0.697 30.451 29.700 0.090 0.000 0.947 81 E HN 0.522 nan 8.360 nan 0.000 0.440 82 F N 3.825 123.769 119.950 -0.010 0.000 2.404 82 F HA 0.303 4.830 4.527 0.000 0.000 0.358 82 F C -1.098 174.588 175.800 -0.191 0.000 1.120 82 F CA -0.935 57.025 58.000 -0.066 0.000 1.144 82 F CB 0.399 39.373 39.000 -0.044 0.000 1.133 82 F HN 0.391 nan 8.300 nan 0.000 0.495 83 L N 5.544 126.330 121.223 -0.729 0.000 2.416 83 L HA 0.307 4.647 4.340 0.000 0.000 0.263 83 L C 0.735 176.843 176.870 -1.270 0.000 1.065 83 L CA -0.146 54.184 54.840 -0.850 0.000 0.798 83 L CB 0.980 42.770 42.059 -0.448 0.000 1.267 83 L HN 0.648 nan 8.230 nan 0.000 0.467 84 H N -1.568 117.166 119.070 -0.560 0.000 2.582 84 H HA 0.264 4.820 4.556 0.000 0.000 0.269 84 H C -0.164 175.007 175.328 -0.261 0.000 0.962 84 H CA 0.106 55.897 56.048 -0.429 0.000 1.230 84 H CB 0.712 30.363 29.762 -0.185 0.000 1.445 84 H HN 0.443 nan 8.280 nan 0.000 0.528 85 Q N 0.775 120.487 119.800 -0.146 0.000 2.527 85 Q HA 0.158 4.498 4.340 0.000 0.000 0.280 85 Q C -1.951 173.981 176.000 -0.114 0.000 0.977 85 Q CA -0.869 54.886 55.803 -0.080 0.000 0.837 85 Q CB 1.708 30.432 28.738 -0.024 0.000 1.454 85 Q HN 0.290 nan 8.270 nan 0.000 0.387 86 D N 1.074 121.433 120.400 -0.067 0.000 2.294 86 D HA 0.237 4.877 4.640 0.000 0.000 0.250 86 D C 0.496 176.789 176.300 -0.011 0.000 1.058 86 D CA -0.706 53.251 54.000 -0.073 0.000 0.950 86 D CB 0.892 41.654 40.800 -0.062 0.000 1.158 86 D HN 0.467 nan 8.370 nan 0.000 0.453 87 L N 0.750 121.955 121.223 -0.029 0.000 2.376 87 L HA 0.030 4.370 4.340 0.000 0.000 0.219 87 L C 1.873 178.823 176.870 0.134 0.000 1.133 87 L CA 1.494 56.373 54.840 0.064 0.000 0.816 87 L CB -0.766 41.285 42.059 -0.013 0.000 0.933 87 L HN 0.643 nan 8.230 nan 0.000 0.449 88 K N -0.302 120.139 120.400 0.068 0.000 2.001 88 K HA -0.226 4.094 4.320 0.000 0.000 0.208 88 K C 2.146 178.799 176.600 0.088 0.000 1.048 88 K CA 1.538 57.869 56.287 0.073 0.000 0.932 88 K CB -0.002 32.522 32.500 0.040 0.000 0.715 88 K HN 0.161 nan 8.250 nan 0.000 0.437 89 K N -0.261 120.191 120.400 0.087 0.000 2.288 89 K HA -0.081 4.239 4.320 0.000 0.000 0.201 89 K C 1.710 178.383 176.600 0.122 0.000 1.048 89 K CA 0.680 57.017 56.287 0.082 0.000 0.956 89 K CB -0.142 32.398 32.500 0.067 0.000 0.746 89 K HN 0.121 nan 8.250 nan 0.000 0.461 90 F N 0.486 120.443 119.950 0.013 0.000 2.325 90 F HA -0.027 4.500 4.527 0.000 0.000 0.299 90 F C 1.585 177.408 175.800 0.038 0.000 1.090 90 F CA 1.239 59.255 58.000 0.026 0.000 1.392 90 F CB 0.076 39.107 39.000 0.051 0.000 1.053 90 F HN -0.035 nan 8.300 nan 0.000 0.521 91 M N -0.445 119.157 119.600 0.004 0.000 2.236 91 M HA -0.129 4.351 4.480 0.000 0.000 0.266 91 M C 1.714 177.964 176.300 -0.084 0.000 1.070 91 M CA 1.155 56.406 55.300 -0.080 0.000 1.137 91 M CB -0.471 32.155 32.600 0.043 0.000 1.378 91 M HN -0.059 nan 8.290 nan 0.000 0.426 92 D N 1.050 121.434 120.400 -0.026 0.000 2.133 92 D HA -0.131 4.509 4.640 0.000 0.000 0.195 92 D C 1.707 177.973 176.300 -0.057 0.000 0.997 92 D CA 1.662 55.650 54.000 -0.021 0.000 0.840 92 D CB -0.073 40.732 40.800 0.008 0.000 0.947 92 D HN 0.336 nan 8.370 nan 0.000 0.452 93 A N -0.428 122.339 122.820 -0.088 0.000 2.238 93 A HA 0.103 4.423 4.320 0.000 0.000 0.208 93 A C 1.667 179.149 177.584 -0.168 0.000 1.177 93 A CA 0.398 52.373 52.037 -0.103 0.000 0.804 93 A CB 0.293 19.244 19.000 -0.081 0.000 0.823 93 A HN 0.050 nan 8.150 nan 0.000 0.482 94 S N -1.064 114.498 115.700 -0.230 0.000 2.730 94 S HA 0.392 4.862 4.470 0.000 0.000 0.244 94 S C 1.628 176.138 174.600 -0.149 0.000 1.022 94 S CA 0.251 58.303 58.200 -0.247 0.000 1.014 94 S CB 0.561 63.480 63.200 -0.467 0.000 0.963 94 S HN 0.660 nan 8.310 nan 0.000 0.540 95 A N 2.157 124.915 122.820 -0.104 0.000 1.902 95 A HA -0.088 4.232 4.320 0.000 0.000 0.217 95 A C 2.065 179.614 177.584 -0.059 0.000 1.181 95 A CA 1.785 53.780 52.037 -0.069 0.000 0.623 95 A CB -0.687 18.285 19.000 -0.046 0.000 0.818 95 A HN 0.556 nan 8.150 nan 0.000 0.443 96 L N -1.931 119.260 121.223 -0.053 0.000 2.027 96 L HA -0.015 4.325 4.340 0.000 0.000 0.206 96 L C 2.146 178.991 176.870 -0.041 0.000 1.074 96 L CA 2.722 57.538 54.840 -0.041 0.000 0.745 96 L CB -1.655 40.386 42.059 -0.031 0.000 0.898 96 L HN 0.155 nan 8.230 nan 0.000 0.433 97 T N -0.085 114.441 114.554 -0.047 0.000 2.809 97 T HA 0.389 4.739 4.350 0.000 0.000 0.260 97 T C 1.047 175.720 174.700 -0.045 0.000 1.039 97 T CA 0.879 62.955 62.100 -0.039 0.000 1.141 97 T CB -0.952 67.894 68.868 -0.037 0.000 0.869 97 T HN 0.897 nan 8.240 nan 0.000 0.437 98 G N 1.116 109.878 108.800 -0.064 0.000 2.895 98 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 98 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 98 G C -0.547 174.320 174.900 -0.055 0.000 1.108 98 G CA -1.005 44.060 45.100 -0.058 0.000 0.761 98 G HN 0.494 nan 8.290 nan 0.000 0.611 99 I N 3.492 124.031 120.570 -0.050 0.000 2.648 99 I HA 0.128 4.298 4.170 0.000 0.000 0.284 99 I C -1.367 174.767 176.117 0.029 0.000 1.153 99 I CA -1.312 59.986 61.300 -0.003 0.000 1.426 99 I CB 0.766 38.817 38.000 0.085 0.000 1.381 99 I HN 0.262 nan 8.210 nan 0.000 0.571 100 P HA 0.017 nan 4.420 nan 0.000 0.265 100 P C 0.855 178.175 177.300 0.034 0.000 1.193 100 P CA -0.058 63.056 63.100 0.024 0.000 0.765 100 P CB 0.527 32.238 31.700 0.019 0.000 0.823 101 L N 4.647 125.894 121.223 0.040 0.000 2.081 101 L HA -0.161 4.179 4.340 0.000 0.000 0.212 101 L C -0.608 176.295 176.870 0.055 0.000 1.080 101 L CA 2.157 57.042 54.840 0.075 0.000 0.754 101 L CB -1.953 40.147 42.059 0.069 0.000 0.893 101 L HN 0.415 nan 8.230 nan 0.000 0.433 102 P HA -0.184 nan 4.420 nan 0.000 0.216 102 P C 1.749 179.022 177.300 -0.045 0.000 1.150 102 P CA 1.096 64.178 63.100 -0.030 0.000 0.837 102 P CB 0.077 31.754 31.700 -0.037 0.000 0.786 103 L N -1.051 120.130 121.223 -0.070 0.000 2.131 103 L HA -0.003 4.337 4.340 0.000 0.000 0.206 103 L C 2.118 178.844 176.870 -0.239 0.000 1.087 103 L CA 1.450 56.157 54.840 -0.222 0.000 0.767 103 L CB -1.040 40.882 42.059 -0.229 0.000 0.917 103 L HN -0.134 nan 8.230 nan 0.000 0.441 104 I N -0.527 120.043 120.570 0.000 0.000 2.226 104 I HA -0.316 3.854 4.170 0.000 0.000 0.245 104 I C 2.504 178.785 176.117 0.274 0.000 1.100 104 I CA 1.386 62.798 61.300 0.187 0.000 1.374 104 I CB -0.355 37.816 38.000 0.284 0.000 1.057 104 I HN 0.297 nan 8.210 nan 0.000 0.413 105 K N 0.654 121.194 120.400 0.235 0.000 2.026 105 K HA -0.221 4.099 4.320 0.000 0.000 0.208 105 K C 2.386 179.174 176.600 0.315 0.000 1.048 105 K CA 1.887 58.334 56.287 0.266 0.000 0.929 105 K CB -0.150 32.323 32.500 -0.045 0.000 0.713 105 K HN 0.100 nan 8.250 nan 0.000 0.439 106 S N -0.412 115.384 115.700 0.160 0.000 2.359 106 S HA -0.202 4.268 4.470 0.000 0.000 0.222 106 S C 1.970 176.796 174.600 0.377 0.000 1.038 106 S CA 1.436 59.758 58.200 0.204 0.000 1.051 106 S CB -0.490 62.745 63.200 0.059 0.000 0.944 106 S HN 0.393 nan 8.310 nan 0.000 0.433 107 Y N 1.090 121.491 120.300 0.168 0.000 2.114 107 Y HA -0.072 4.478 4.550 0.000 0.000 0.282 107 Y C 2.359 178.327 175.900 0.113 0.000 1.165 107 Y CA 0.915 59.085 58.100 0.117 0.000 1.148 107 Y CB -1.368 37.157 38.460 0.108 0.000 0.972 107 Y HN 0.337 nan 8.280 nan 0.000 0.504 108 L N -0.907 120.521 121.223 0.342 0.000 2.362 108 L HA -0.152 4.188 4.340 0.000 0.000 0.219 108 L C 1.990 178.984 176.870 0.206 0.000 1.134 108 L CA 1.248 56.212 54.840 0.207 0.000 0.807 108 L CB -0.905 41.185 42.059 0.051 0.000 0.927 108 L HN 0.098 nan 8.230 nan 0.000 0.447 109 F N -0.256 119.731 119.950 0.061 0.000 2.179 109 F HA -0.066 4.461 4.527 0.000 0.000 0.292 109 F C 2.368 178.046 175.800 -0.203 0.000 1.089 109 F CA 1.427 59.224 58.000 -0.338 0.000 1.295 109 F CB -0.233 38.636 39.000 -0.218 0.000 1.041 109 F HN 0.151 nan 8.300 nan 0.000 0.487 110 Q N 0.303 120.078 119.800 -0.041 0.000 2.084 110 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 110 Q C 2.345 178.251 176.000 -0.156 0.000 0.978 110 Q CA 1.887 57.618 55.803 -0.120 0.000 0.844 110 Q CB -0.360 28.393 28.738 0.026 0.000 0.898 110 Q HN 0.448 nan 8.270 nan 0.000 0.426 111 L N 0.371 121.529 121.223 -0.109 0.000 2.046 111 L HA -0.210 4.130 4.340 0.000 0.000 0.208 111 L C 2.296 179.054 176.870 -0.186 0.000 1.077 111 L CA 0.980 55.737 54.840 -0.138 0.000 0.747 111 L CB -0.399 41.599 42.059 -0.102 0.000 0.896 111 L HN 0.265 nan 8.230 nan 0.000 0.432 112 L N -0.899 120.196 121.223 -0.213 0.000 2.201 112 L HA -0.208 4.132 4.340 0.000 0.000 0.212 112 L C 2.646 179.342 176.870 -0.290 0.000 1.105 112 L CA 1.017 55.711 54.840 -0.242 0.000 0.775 112 L CB -0.353 41.555 42.059 -0.253 0.000 0.913 112 L HN 0.350 nan 8.230 nan 0.000 0.440 113 Q N -0.421 119.170 119.800 -0.349 0.000 2.046 113 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 113 Q C 2.341 178.120 176.000 -0.368 0.000 0.975 113 Q CA 1.456 57.080 55.803 -0.299 0.000 0.836 113 Q CB -0.390 28.198 28.738 -0.251 0.000 0.896 113 Q HN 0.578 nan 8.270 nan 0.000 0.428 114 G N 0.942 109.527 108.800 -0.358 0.000 2.440 114 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 114 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 114 G C 1.350 176.092 174.900 -0.263 0.000 1.154 114 G CA 0.669 45.513 45.100 -0.427 0.000 0.767 114 G HN 0.221 nan 8.290 nan 0.000 0.552 115 L N 1.079 122.156 121.223 -0.243 0.000 2.109 115 L HA 0.320 4.660 4.340 0.000 0.000 0.207 115 L C 3.051 179.698 176.870 -0.372 0.000 1.086 115 L CA 1.807 56.466 54.840 -0.301 0.000 0.760 115 L CB -0.593 41.255 42.059 -0.352 0.000 0.910 115 L HN 0.217 nan 8.230 nan 0.000 0.437 116 A N -1.160 121.508 122.820 -0.254 0.000 1.978 116 A HA -0.265 4.055 4.320 0.000 0.000 0.220 116 A C 2.218 179.790 177.584 -0.019 0.000 1.170 116 A CA 1.871 53.833 52.037 -0.125 0.000 0.636 116 A CB -1.038 17.918 19.000 -0.073 0.000 0.810 116 A HN 0.517 nan 8.150 nan 0.000 0.448 117 F N -0.049 119.755 119.950 -0.244 0.000 2.234 117 F HA -0.129 4.398 4.527 0.000 0.000 0.296 117 F C 2.446 178.152 175.800 -0.157 0.000 1.089 117 F CA 1.228 59.080 58.000 -0.246 0.000 1.343 117 F CB -0.438 38.246 39.000 -0.527 0.000 1.040 117 F HN 0.304 nan 8.300 nan 0.000 0.498 118 C N -0.058 119.250 119.300 0.013 0.000 2.413 118 C HA -0.223 4.237 4.460 0.000 0.000 0.277 118 C C 2.715 177.867 174.990 0.270 0.000 1.228 118 C CA 1.591 60.694 59.018 0.141 0.000 1.731 118 C CB -1.707 26.214 27.740 0.302 0.000 2.042 118 C HN 0.516 nan 8.230 nan 0.000 0.468 119 H N 0.747 119.909 119.070 0.152 0.000 2.389 119 H HA -0.116 4.440 4.556 0.000 0.000 0.299 119 H C 2.448 177.890 175.328 0.190 0.000 1.081 119 H CA 1.476 57.687 56.048 0.271 0.000 1.345 119 H CB -0.062 29.826 29.762 0.209 0.000 1.393 119 H HN 0.609 nan 8.280 nan 0.000 0.520 120 S N 0.362 116.190 115.700 0.214 0.000 2.461 120 S HA -0.114 4.356 4.470 0.000 0.000 0.228 120 S C 0.968 175.578 174.600 0.016 0.000 1.005 120 S CA 0.678 58.942 58.200 0.107 0.000 0.942 120 S CB -0.165 63.090 63.200 0.092 0.000 0.776 120 S HN 0.442 nan 8.310 nan 0.000 0.514 121 H N 2.368 121.292 119.070 -0.242 0.000 2.605 121 H HA 0.397 4.953 4.556 0.000 0.000 0.308 121 H C 0.324 175.501 175.328 -0.250 0.000 1.080 121 H CA -0.105 55.778 56.048 -0.274 0.000 1.119 121 H CB -0.456 29.088 29.762 -0.364 0.000 1.479 121 H HN 0.519 nan 8.280 nan 0.000 0.537 122 R N -1.565 118.768 120.500 -0.278 0.000 3.225 122 R HA -0.146 4.194 4.340 0.000 0.000 0.245 122 R C -1.467 174.597 176.300 -0.393 0.000 0.928 122 R CA 0.423 55.986 56.100 -0.894 0.000 0.632 122 R CB -3.133 26.580 30.300 -0.977 0.000 1.038 122 R HN 0.100 nan 8.270 nan 0.000 0.461 123 V N 1.709 121.738 119.914 0.192 0.000 2.407 123 V HA 0.385 4.505 4.120 0.000 0.000 0.291 123 V C 0.575 176.994 176.094 0.543 0.000 1.018 123 V CA -0.883 61.638 62.300 0.370 0.000 0.842 123 V CB 1.718 33.715 31.823 0.291 0.000 0.996 123 V HN 0.349 nan 8.190 nan 0.000 0.426 124 L N 4.361 125.840 121.223 0.427 0.000 2.331 124 L HA 0.386 4.726 4.340 0.000 0.000 0.278 124 L C 1.503 178.462 176.870 0.149 0.000 1.106 124 L CA -0.442 54.503 54.840 0.176 0.000 0.824 124 L CB 0.771 42.808 42.059 -0.036 0.000 1.142 124 L HN 0.760 nan 8.230 nan 0.000 0.443 125 H N 4.689 123.779 119.070 0.032 0.000 2.317 125 H HA 0.020 4.576 4.556 0.000 0.000 0.304 125 H C 0.959 176.158 175.328 -0.216 0.000 1.067 125 H CA 1.434 57.369 56.048 -0.189 0.000 1.352 125 H CB 0.541 30.113 29.762 -0.316 0.000 1.398 125 H HN 0.635 nan 8.280 nan 0.000 0.510 126 R N -0.597 119.928 120.500 0.043 0.000 3.785 126 R HA -0.175 4.165 4.340 0.000 0.000 0.476 126 R C -0.465 175.819 176.300 -0.025 0.000 0.905 126 R CA 1.257 57.302 56.100 -0.091 0.000 1.412 126 R CB -1.568 28.540 30.300 -0.320 0.000 2.077 126 R HN 0.348 nan 8.270 nan 0.000 0.504 127 D N 0.528 121.028 120.400 0.166 0.000 2.908 127 D HA 0.233 4.873 4.640 0.000 0.000 0.361 127 D C -0.583 175.746 176.300 0.047 0.000 1.416 127 D CA -0.193 53.857 54.000 0.083 0.000 0.796 127 D CB 0.293 41.077 40.800 -0.027 0.000 1.185 127 D HN 0.107 nan 8.370 nan 0.000 0.451 128 L N 2.276 123.441 121.223 -0.096 0.000 2.515 128 L HA 0.199 4.539 4.340 0.000 0.000 0.281 128 L C 0.602 177.265 176.870 -0.344 0.000 1.131 128 L CA 0.333 54.971 54.840 -0.337 0.000 0.905 128 L CB -0.154 41.721 42.059 -0.307 0.000 1.246 128 L HN 0.076 nan 8.230 nan 0.000 0.463 129 K N 2.568 122.734 120.400 -0.390 0.000 2.482 129 K HA 0.552 4.872 4.320 0.000 0.000 0.257 129 K C -2.614 173.750 176.600 -0.393 0.000 0.969 129 K CA -1.930 53.989 56.287 -0.614 0.000 0.842 129 K CB 1.863 34.101 32.500 -0.437 0.000 1.359 129 K HN -0.167 nan 8.250 nan 0.000 0.441 130 P HA -0.273 nan 4.420 nan 0.000 0.217 130 P C 0.843 178.076 177.300 -0.112 0.000 1.148 130 P CA 1.532 64.538 63.100 -0.157 0.000 0.828 130 P CB 0.098 31.777 31.700 -0.035 0.000 0.783 131 Q N -2.065 117.673 119.800 -0.103 0.000 2.403 131 Q HA 0.083 4.423 4.340 0.000 0.000 0.203 131 Q C 0.933 176.868 176.000 -0.109 0.000 0.932 131 Q CA 0.389 56.146 55.803 -0.078 0.000 0.945 131 Q CB -0.480 28.231 28.738 -0.045 0.000 1.045 131 Q HN 0.121 nan 8.270 nan 0.000 0.511 132 N N 0.481 119.095 118.700 -0.144 0.000 2.336 132 N HA 0.194 4.934 4.740 0.000 0.000 0.189 132 N C -0.544 174.859 175.510 -0.179 0.000 1.113 132 N CA 0.250 53.209 53.050 -0.153 0.000 0.858 132 N CB 0.509 38.911 38.487 -0.142 0.000 0.970 132 N HN 0.270 nan 8.380 nan 0.000 0.471 133 L N 1.542 122.651 121.223 -0.188 0.000 2.272 133 L HA 0.441 4.781 4.340 0.000 0.000 0.289 133 L C -0.292 176.457 176.870 -0.201 0.000 1.032 133 L CA -0.414 54.303 54.840 -0.205 0.000 0.810 133 L CB 1.231 43.159 42.059 -0.218 0.000 1.205 133 L HN -0.231 nan 8.230 nan 0.000 0.422 134 L N 5.226 126.323 121.223 -0.210 0.000 2.334 134 L HA 0.670 5.010 4.340 0.000 0.000 0.273 134 L C -0.154 176.558 176.870 -0.263 0.000 1.013 134 L CA -0.793 53.914 54.840 -0.220 0.000 0.816 134 L CB 2.066 43.999 42.059 -0.211 0.000 1.278 134 L HN 0.578 nan 8.230 nan 0.000 0.431 135 I N -0.350 120.062 120.570 -0.263 0.000 2.785 135 I HA 0.614 4.784 4.170 0.000 0.000 0.302 135 I C -1.095 174.927 176.117 -0.160 0.000 1.069 135 I CA -0.780 60.362 61.300 -0.262 0.000 1.045 135 I CB 2.207 39.998 38.000 -0.349 0.000 1.236 135 I HN 0.596 nan 8.210 nan 0.000 0.429 136 N N 0.880 119.543 118.700 -0.063 0.000 2.457 136 N HA 0.335 5.075 4.740 0.000 0.000 0.290 136 N C 0.710 176.312 175.510 0.154 0.000 1.232 136 N CA -0.201 52.951 53.050 0.170 0.000 0.852 136 N CB 0.926 39.476 38.487 0.106 0.000 1.313 136 N HN 0.778 nan 8.380 nan 0.000 0.522 137 T N -2.641 112.022 114.554 0.182 0.000 2.803 137 T HA -0.173 4.177 4.350 0.000 0.000 0.269 137 T C 0.785 175.505 174.700 0.033 0.000 1.052 137 T CA 1.454 63.547 62.100 -0.013 0.000 1.136 137 T CB -0.491 68.282 68.868 -0.159 0.000 0.864 137 T HN 0.583 nan 8.240 nan 0.000 0.467 138 E N 1.167 121.409 120.200 0.070 0.000 2.511 138 E HA 0.356 4.706 4.350 0.000 0.000 0.196 138 E C 1.509 178.144 176.600 0.058 0.000 1.066 138 E CA 0.590 57.024 56.400 0.057 0.000 0.871 138 E CB -0.528 29.209 29.700 0.061 0.000 0.863 138 E HN 0.738 nan 8.360 nan 0.000 0.520 139 G N -0.561 108.282 108.800 0.072 0.000 2.159 139 G HA2 -0.238 3.722 3.960 0.000 0.000 0.227 139 G HA3 -0.238 3.722 3.960 0.000 0.000 0.227 139 G C 0.333 175.337 174.900 0.175 0.000 0.986 139 G CA -0.116 45.053 45.100 0.115 0.000 0.651 139 G HN 0.502 nan 8.290 nan 0.000 0.523 140 A N -0.347 122.528 122.820 0.091 0.000 2.302 140 A HA 0.868 5.188 4.320 0.000 0.000 0.285 140 A C -0.032 177.512 177.584 -0.066 0.000 1.105 140 A CA 0.033 52.093 52.037 0.039 0.000 0.816 140 A CB 1.062 20.058 19.000 -0.006 0.000 1.067 140 A HN 1.433 nan 8.150 nan 0.000 0.489 141 I N 0.381 120.870 120.570 -0.135 0.000 2.619 141 I HA 0.553 4.723 4.170 0.000 0.000 0.292 141 I C -1.113 174.891 176.117 -0.188 0.000 1.100 141 I CA -0.553 60.563 61.300 -0.306 0.000 1.043 141 I CB 1.833 39.437 38.000 -0.660 0.000 1.239 141 I HN 0.726 nan 8.210 nan 0.000 0.420 142 K N 7.151 127.443 120.400 -0.180 0.000 2.469 142 K HA 0.548 4.868 4.320 0.000 0.000 0.254 142 K C -1.420 175.121 176.600 -0.098 0.000 0.939 142 K CA -0.777 55.447 56.287 -0.104 0.000 0.812 142 K CB 2.520 34.980 32.500 -0.068 0.000 1.301 142 K HN 0.482 nan 8.250 nan 0.000 0.433 143 L N 2.132 123.330 121.223 -0.041 0.000 2.416 143 L HA 0.445 4.785 4.340 0.000 0.000 0.272 143 L C 0.190 177.141 176.870 0.135 0.000 1.161 143 L CA -0.054 54.770 54.840 -0.027 0.000 0.845 143 L CB 0.658 42.732 42.059 0.026 0.000 1.119 143 L HN 0.774 nan 8.230 nan 0.000 0.464 144 A N 1.927 124.781 122.820 0.057 0.000 2.530 144 A HA 0.590 4.910 4.320 0.000 0.000 0.288 144 A C -0.773 176.861 177.584 0.083 0.000 1.172 144 A CA -0.416 51.685 52.037 0.106 0.000 0.733 144 A CB 1.400 20.347 19.000 -0.089 0.000 1.320 144 A HN 0.734 nan 8.150 nan 0.000 0.419 145 D N -1.482 118.927 120.400 0.014 0.000 4.044 145 D HA -0.146 4.494 4.640 0.000 0.000 0.242 145 D C -0.965 175.219 176.300 -0.192 0.000 1.076 145 D CA 0.671 54.612 54.000 -0.098 0.000 1.171 145 D CB -1.162 39.545 40.800 -0.155 0.000 0.866 145 D HN 0.437 nan 8.370 nan 0.000 0.413 146 F N 0.974 120.807 119.950 -0.195 0.000 2.750 146 F HA 0.381 4.908 4.527 0.000 0.000 0.297 146 F C 2.167 177.845 175.800 -0.203 0.000 1.138 146 F CA 0.181 58.017 58.000 -0.273 0.000 1.346 146 F CB 0.598 39.528 39.000 -0.117 0.000 0.965 146 F HN 0.379 nan 8.300 nan 0.000 0.514 147 G N 0.231 108.981 108.800 -0.083 0.000 2.442 147 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 147 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 147 G C 1.478 176.333 174.900 -0.075 0.000 1.141 147 G CA 0.672 45.738 45.100 -0.057 0.000 0.763 147 G HN 0.396 nan 8.290 nan 0.000 0.554 148 L N 0.658 121.779 121.223 -0.170 0.000 2.607 148 L HA 0.388 4.728 4.340 0.000 0.000 0.228 148 L C 1.594 178.351 176.870 -0.189 0.000 1.123 148 L CA -0.447 54.283 54.840 -0.182 0.000 0.890 148 L CB -0.072 41.842 42.059 -0.242 0.000 1.103 148 L HN 0.200 nan 8.230 nan 0.000 0.468 149 A N 1.103 123.820 122.820 -0.172 0.000 2.425 149 A HA 0.521 4.841 4.320 0.000 0.000 0.242 149 A C 0.191 177.794 177.584 0.033 0.000 1.077 149 A CA 0.121 52.109 52.037 -0.081 0.000 0.781 149 A CB 0.367 19.416 19.000 0.083 0.000 1.020 149 A HN 0.296 nan 8.150 nan 0.000 0.494 150 R N 0.055 120.604 120.500 0.081 0.000 2.651 150 R HA 0.528 4.868 4.340 0.000 0.000 0.278 150 R C -0.780 175.633 176.300 0.189 0.000 1.010 150 R CA -0.539 55.634 56.100 0.122 0.000 0.896 150 R CB 2.304 32.673 30.300 0.116 0.000 1.211 150 R HN 0.897 nan 8.270 nan 0.000 0.456 151 A N 2.758 125.664 122.820 0.143 0.000 2.409 151 A HA 0.301 4.621 4.320 0.000 0.000 0.262 151 A C 0.159 177.845 177.584 0.170 0.000 1.113 151 A CA -0.174 51.924 52.037 0.102 0.000 0.790 151 A CB -0.392 18.622 19.000 0.024 0.000 1.046 151 A HN 0.672 nan 8.150 nan 0.000 0.496 152 F N 1.651 121.618 119.950 0.028 0.000 2.850 152 F HA 0.466 4.993 4.527 0.000 0.000 0.306 152 F C 1.172 176.971 175.800 -0.002 0.000 1.162 152 F CA -0.574 57.437 58.000 0.019 0.000 1.327 152 F CB -0.409 38.600 39.000 0.016 0.000 0.953 152 F HN 0.473 nan 8.300 nan 0.000 0.507 153 G N 0.592 109.299 108.800 -0.155 0.000 2.475 153 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 153 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 153 G C 0.495 175.378 174.900 -0.028 0.000 1.125 153 G CA 1.217 46.234 45.100 -0.138 0.000 0.755 153 G HN 0.386 nan 8.290 nan 0.000 0.565 154 V N 0.691 120.620 119.914 0.024 0.000 2.769 154 V HA 0.591 4.711 4.120 0.000 0.000 0.312 154 V C -2.268 173.874 176.094 0.080 0.000 1.058 154 V CA -2.394 59.927 62.300 0.035 0.000 0.952 154 V CB 2.275 34.118 31.823 0.032 0.000 1.019 154 V HN -0.011 nan 8.190 nan 0.000 0.445 155 P HA 0.130 nan 4.420 nan 0.000 0.265 155 P C -1.005 176.380 177.300 0.142 0.000 1.193 155 P CA 0.152 63.228 63.100 -0.040 0.000 0.765 155 P CB 0.437 31.835 31.700 -0.503 0.000 0.823 156 V N 4.900 124.966 119.914 0.253 0.000 2.406 156 V HA 0.233 4.353 4.120 0.000 0.000 0.272 156 V C 0.952 177.350 176.094 0.506 0.000 1.043 156 V CA -0.331 62.182 62.300 0.356 0.000 0.915 156 V CB 0.465 32.491 31.823 0.339 0.000 0.988 156 V HN 0.466 nan 8.190 nan 0.000 0.466 157 R N 3.111 123.865 120.500 0.423 0.000 2.490 157 R HA 0.348 4.688 4.340 0.000 0.000 0.280 157 R C 0.390 176.858 176.300 0.280 0.000 1.077 157 R CA -0.309 55.959 56.100 0.279 0.000 1.065 157 R CB 0.848 31.235 30.300 0.145 0.000 1.003 157 R HN 0.870 nan 8.270 nan 0.000 0.470 158 T N 1.632 116.190 114.554 0.006 0.000 2.814 158 T HA 0.112 4.462 4.350 0.000 0.000 0.297 158 T C -0.146 174.684 174.700 0.217 0.000 0.956 158 T CA -0.446 61.618 62.100 -0.061 0.000 1.123 158 T CB 0.217 68.855 68.868 -0.383 0.000 0.902 158 T HN 0.289 nan 8.240 nan 0.000 0.528 159 Y N 2.726 123.140 120.300 0.190 0.000 2.717 159 Y HA 0.059 4.609 4.550 0.000 0.000 0.330 159 Y C 2.243 178.207 175.900 0.107 0.000 1.217 159 Y CA -0.018 58.175 58.100 0.154 0.000 1.506 159 Y CB -0.279 38.295 38.460 0.190 0.000 1.268 159 Y HN 0.823 nan 8.280 nan 0.000 0.561 160 T N 2.088 116.766 114.554 0.207 0.000 2.778 160 T HA -0.192 4.158 4.350 0.000 0.000 0.269 160 T C 0.139 175.001 174.700 0.269 0.000 1.050 160 T CA 1.563 63.781 62.100 0.196 0.000 1.137 160 T CB -0.365 68.627 68.868 0.207 0.000 0.860 160 T HN 0.477 nan 8.240 nan 0.000 0.468 161 H N 0.493 119.647 119.070 0.140 0.000 2.616 161 H HA 0.453 5.009 4.556 0.000 0.000 0.353 161 H C 0.015 175.438 175.328 0.158 0.000 1.170 161 H CA -1.214 54.908 56.048 0.124 0.000 1.212 161 H CB 0.698 30.522 29.762 0.104 0.000 1.653 161 H HN 0.227 nan 8.280 nan 0.000 0.537 162 E N 0.269 120.567 120.200 0.164 0.000 2.492 162 E HA 0.007 4.357 4.350 0.000 0.000 0.266 162 E C -0.010 176.630 176.600 0.066 0.000 1.047 162 E CA 0.273 56.733 56.400 0.100 0.000 0.968 162 E CB 0.773 30.504 29.700 0.052 0.000 0.960 162 E HN 0.250 nan 8.360 nan 0.000 0.452 163 V N 1.538 121.459 119.914 0.012 0.000 3.668 163 V HA -0.020 4.100 4.120 0.000 0.000 0.199 163 V C 0.227 176.278 176.094 -0.070 0.000 1.241 163 V CA -0.120 62.098 62.300 -0.137 0.000 1.308 163 V CB 0.520 32.157 31.823 -0.309 0.000 1.411 163 V HN 0.444 nan 8.190 nan 0.000 0.535 164 V N 2.450 122.361 119.914 -0.005 0.000 2.694 164 V HA 0.048 4.168 4.120 0.000 0.000 0.306 164 V C 0.706 176.846 176.094 0.078 0.000 1.054 164 V CA 0.405 62.734 62.300 0.050 0.000 1.161 164 V CB 0.283 32.181 31.823 0.125 0.000 0.916 164 V HN 0.593 nan 8.190 nan 0.000 0.490 165 T N 5.908 120.520 114.554 0.096 0.000 2.933 165 T HA -0.007 4.343 4.350 0.000 0.000 0.306 165 T C 1.072 175.852 174.700 0.133 0.000 1.045 165 T CA -0.115 62.040 62.100 0.091 0.000 1.143 165 T CB 0.412 69.362 68.868 0.136 0.000 1.003 165 T HN 0.612 nan 8.240 nan 0.000 0.540 166 L N 2.915 124.155 121.223 0.028 0.000 2.042 166 L HA -0.038 4.302 4.340 0.000 0.000 0.210 166 L C 1.804 178.799 176.870 0.209 0.000 1.076 166 L CA 1.800 56.691 54.840 0.086 0.000 0.749 166 L CB -0.643 41.449 42.059 0.054 0.000 0.893 166 L HN 0.729 nan 8.230 nan 0.000 0.432 167 W N -0.926 120.308 121.300 -0.110 0.000 2.392 167 W HA -0.141 4.519 4.660 0.000 0.000 0.279 167 W C 1.786 178.120 176.519 -0.308 0.000 1.225 167 W CA 0.717 57.880 57.345 -0.303 0.000 1.233 167 W CB -1.062 28.033 29.460 -0.609 0.000 1.122 167 W HN 0.262 nan 8.180 nan 0.000 0.561 168 Y N -0.741 119.793 120.300 0.390 0.000 2.555 168 Y HA 0.259 4.809 4.550 0.000 0.000 0.259 168 Y C 1.236 177.369 175.900 0.387 0.000 1.179 168 Y CA -0.628 57.693 58.100 0.369 0.000 1.230 168 Y CB -0.477 38.126 38.460 0.238 0.000 1.146 168 Y HN -0.310 nan 8.280 nan 0.000 0.526 169 R N 1.521 122.236 120.500 0.359 0.000 2.441 169 R HA 0.632 4.972 4.340 0.000 0.000 0.284 169 R C -0.063 176.219 176.300 -0.029 0.000 1.070 169 R CA -0.272 55.942 56.100 0.190 0.000 1.047 169 R CB 0.588 30.953 30.300 0.109 0.000 1.016 169 R HN 0.197 nan 8.270 nan 0.000 0.477 170 A N 5.374 128.053 122.820 -0.235 0.000 2.322 170 A HA 0.341 4.661 4.320 0.000 0.000 0.269 170 A C -1.718 175.513 177.584 -0.587 0.000 1.094 170 A CA -1.615 49.908 52.037 -0.856 0.000 0.807 170 A CB 0.423 19.140 19.000 -0.472 0.000 1.047 170 A HN 0.737 nan 8.150 nan 0.000 0.487 171 P HA -0.182 nan 4.420 nan 0.000 0.218 171 P C 0.601 177.968 177.300 0.111 0.000 1.148 171 P CA 1.506 64.494 63.100 -0.187 0.000 0.822 171 P CB 0.160 31.885 31.700 0.041 0.000 0.784 172 E N 0.120 120.366 120.200 0.077 0.000 2.077 172 E HA -0.138 4.212 4.350 0.000 0.000 0.193 172 E C 2.211 178.859 176.600 0.080 0.000 0.989 172 E CA 1.068 57.602 56.400 0.223 0.000 0.800 172 E CB -1.012 28.756 29.700 0.113 0.000 0.746 172 E HN 0.301 nan 8.360 nan 0.000 0.452 173 I N 0.498 121.059 120.570 -0.015 0.000 2.202 173 I HA -0.231 3.939 4.170 0.000 0.000 0.242 173 I C 2.174 178.280 176.117 -0.018 0.000 1.091 173 I CA 0.934 62.210 61.300 -0.040 0.000 1.368 173 I CB -0.299 37.699 38.000 -0.004 0.000 1.058 173 I HN 0.071 nan 8.210 nan 0.000 0.410 174 L N 0.318 121.529 121.223 -0.020 0.000 2.083 174 L HA -0.194 4.146 4.340 0.000 0.000 0.209 174 L C 2.252 179.142 176.870 0.034 0.000 1.083 174 L CA 1.250 56.079 54.840 -0.019 0.000 0.752 174 L CB -0.451 41.569 42.059 -0.067 0.000 0.899 174 L HN 0.295 nan 8.230 nan 0.000 0.433 175 L N -0.328 120.951 121.223 0.094 0.000 2.599 175 L HA 0.126 4.466 4.340 0.000 0.000 0.230 175 L C 1.214 178.125 176.870 0.068 0.000 1.141 175 L CA 0.498 55.419 54.840 0.134 0.000 0.877 175 L CB -0.347 41.825 42.059 0.187 0.000 1.009 175 L HN 0.517 nan 8.230 nan 0.000 0.447 176 G N 0.357 109.173 108.800 0.026 0.000 2.140 176 G HA2 -0.268 3.692 3.960 0.000 0.000 0.211 176 G HA3 -0.268 3.692 3.960 0.000 0.000 0.211 176 G C 0.423 175.298 174.900 -0.042 0.000 1.013 176 G CA -0.096 44.994 45.100 -0.017 0.000 0.705 176 G HN 0.439 nan 8.290 nan 0.000 0.508 177 C N -0.957 118.326 119.300 -0.030 0.000 2.741 177 C HA 0.592 5.053 4.460 0.000 0.000 0.403 177 C C 1.977 176.878 174.990 -0.148 0.000 1.282 177 C CA 0.528 59.521 59.018 -0.043 0.000 2.053 177 C CB 0.884 28.636 27.740 0.019 0.000 2.731 177 C HN 0.564 nan 8.230 nan 0.000 0.680 178 K N 0.287 120.572 120.400 -0.191 0.000 2.116 178 K HA 0.092 4.412 4.320 0.000 0.000 0.203 178 K C -0.218 176.029 176.600 -0.588 0.000 1.052 178 K CA 1.070 57.100 56.287 -0.428 0.000 0.952 178 K CB 0.023 32.191 32.500 -0.553 0.000 0.729 178 K HN 0.802 nan 8.250 nan 0.000 0.446 179 Y N -1.240 119.009 120.300 -0.085 0.000 2.536 179 Y HA 0.292 4.842 4.550 0.000 0.000 0.347 179 Y C -0.601 175.205 175.900 -0.157 0.000 1.000 179 Y CA -1.376 56.677 58.100 -0.078 0.000 1.051 179 Y CB 0.864 39.329 38.460 0.009 0.000 1.259 179 Y HN -0.145 nan 8.280 nan 0.000 0.468 180 Y N 0.851 121.259 120.300 0.179 0.000 2.326 180 Y HA 0.401 4.951 4.550 0.000 0.000 0.333 180 Y C 0.839 176.718 175.900 -0.035 0.000 1.240 180 Y CA 0.192 58.324 58.100 0.052 0.000 1.365 180 Y CB 1.070 39.541 38.460 0.018 0.000 1.289 180 Y HN 0.630 nan 8.280 nan 0.000 0.548 181 S N -1.480 114.252 115.700 0.054 0.000 2.811 181 S HA 0.260 4.730 4.470 0.000 0.000 0.311 181 S C 0.812 175.253 174.600 -0.265 0.000 1.152 181 S CA -0.169 57.937 58.200 -0.158 0.000 0.864 181 S CB 0.973 64.123 63.200 -0.085 0.000 1.226 181 S HN 0.708 nan 8.310 nan 0.000 0.541 182 T N -1.575 112.713 114.554 -0.443 0.000 2.929 182 T HA 0.012 4.362 4.350 0.000 0.000 0.271 182 T C 1.938 176.580 174.700 -0.096 0.000 1.085 182 T CA 1.131 62.910 62.100 -0.537 0.000 1.125 182 T CB -1.004 67.480 68.868 -0.640 0.000 0.874 182 T HN 0.997 nan 8.240 nan 0.000 0.494 183 A N 1.774 124.579 122.820 -0.024 0.000 2.024 183 A HA 0.051 4.371 4.320 0.000 0.000 0.220 183 A C 2.648 180.327 177.584 0.158 0.000 1.164 183 A CA 1.665 53.751 52.037 0.082 0.000 0.643 183 A CB -1.016 18.012 19.000 0.047 0.000 0.806 183 A HN 0.822 nan 8.150 nan 0.000 0.451 184 V N -2.674 117.319 119.914 0.132 0.000 2.719 184 V HA -0.105 4.015 4.120 0.000 0.000 0.252 184 V C 1.628 177.863 176.094 0.235 0.000 1.065 184 V CA 2.130 64.547 62.300 0.196 0.000 1.086 184 V CB -0.614 31.330 31.823 0.202 0.000 0.700 184 V HN 0.331 nan 8.190 nan 0.000 0.467 185 D N 0.789 121.306 120.400 0.195 0.000 2.117 185 D HA -0.049 4.591 4.640 0.000 0.000 0.198 185 D C 2.220 178.634 176.300 0.190 0.000 0.982 185 D CA 1.446 55.568 54.000 0.203 0.000 0.828 185 D CB -0.068 40.929 40.800 0.329 0.000 0.967 185 D HN 0.397 nan 8.370 nan 0.000 0.464 186 I N 0.519 121.222 120.570 0.222 0.000 2.179 186 I HA -0.237 3.933 4.170 0.000 0.000 0.242 186 I C 2.425 178.655 176.117 0.188 0.000 1.088 186 I CA 0.804 62.205 61.300 0.168 0.000 1.357 186 I CB -1.138 36.963 38.000 0.168 0.000 1.051 186 I HN 0.293 nan 8.210 nan 0.000 0.409 187 W N 2.290 123.649 121.300 0.098 0.000 2.302 187 W HA -0.295 4.365 4.660 0.000 0.000 0.320 187 W C 2.639 179.252 176.519 0.156 0.000 1.241 187 W CA 2.309 59.726 57.345 0.120 0.000 1.264 187 W CB -0.431 29.100 29.460 0.117 0.000 1.154 187 W HN 0.142 nan 8.180 nan 0.000 0.483 188 S N 1.133 117.068 115.700 0.392 0.000 2.374 188 S HA -0.241 4.229 4.470 0.000 0.000 0.227 188 S C 1.689 176.369 174.600 0.133 0.000 1.037 188 S CA 1.616 60.003 58.200 0.312 0.000 1.024 188 S CB -0.828 62.500 63.200 0.213 0.000 0.861 188 S HN 0.173 nan 8.310 nan 0.000 0.456 189 L N 1.724 122.987 121.223 0.068 0.000 2.109 189 L HA 0.113 4.453 4.340 0.000 0.000 0.207 189 L C 2.426 179.323 176.870 0.045 0.000 1.086 189 L CA 1.500 56.353 54.840 0.021 0.000 0.760 189 L CB -1.404 40.653 42.059 -0.004 0.000 0.910 189 L HN 0.350 nan 8.230 nan 0.000 0.437 190 G N -1.449 107.347 108.800 -0.007 0.000 2.446 190 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 190 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 190 G C 1.681 176.538 174.900 -0.072 0.000 1.168 190 G CA 1.067 46.144 45.100 -0.038 0.000 0.771 190 G HN 0.484 nan 8.290 nan 0.000 0.551 191 C N 0.458 119.680 119.300 -0.131 0.000 2.413 191 C HA 0.019 4.479 4.460 0.000 0.000 0.276 191 C C 2.832 177.870 174.990 0.080 0.000 1.248 191 C CA 0.499 59.477 59.018 -0.067 0.000 1.742 191 C CB -0.964 26.858 27.740 0.137 0.000 2.017 191 C HN 0.470 nan 8.230 nan 0.000 0.481 192 I N -0.138 120.528 120.570 0.159 0.000 2.493 192 I HA -0.156 4.014 4.170 0.000 0.000 0.254 192 I C 2.402 178.625 176.117 0.176 0.000 1.160 192 I CA 1.235 62.627 61.300 0.153 0.000 1.445 192 I CB -0.527 37.503 38.000 0.050 0.000 1.086 192 I HN 0.265 nan 8.210 nan 0.000 0.433 193 F N 2.317 122.251 119.950 -0.026 0.000 2.084 193 F HA -0.125 4.402 4.527 0.000 0.000 0.296 193 F C 2.489 178.246 175.800 -0.072 0.000 1.111 193 F CA 1.282 59.262 58.000 -0.034 0.000 1.224 193 F CB -0.771 38.184 39.000 -0.075 0.000 0.991 193 F HN -0.006 nan 8.300 nan 0.000 0.471 194 A N 0.033 122.698 122.820 -0.258 0.000 1.902 194 A HA -0.244 4.076 4.320 0.000 0.000 0.217 194 A C 2.247 179.674 177.584 -0.262 0.000 1.181 194 A CA 1.740 53.525 52.037 -0.421 0.000 0.623 194 A CB -1.095 17.640 19.000 -0.441 0.000 0.818 194 A HN 0.578 nan 8.150 nan 0.000 0.443 195 E N -1.051 119.070 120.200 -0.133 0.000 2.204 195 E HA -0.190 4.160 4.350 0.000 0.000 0.195 195 E C 1.909 178.496 176.600 -0.021 0.000 0.990 195 E CA 1.274 57.635 56.400 -0.064 0.000 0.821 195 E CB -0.179 29.553 29.700 0.053 0.000 0.750 195 E HN 0.642 nan 8.360 nan 0.000 0.477 196 M N -0.397 119.218 119.600 0.025 0.000 2.156 196 M HA -0.099 4.381 4.480 0.000 0.000 0.264 196 M C 1.966 178.275 176.300 0.014 0.000 1.067 196 M CA 0.905 56.255 55.300 0.082 0.000 1.131 196 M CB 0.285 33.010 32.600 0.209 0.000 1.368 196 M HN 0.057 nan 8.290 nan 0.000 0.416 197 V N -0.325 119.544 119.914 -0.076 0.000 2.358 197 V HA -0.206 3.914 4.120 0.000 0.000 0.246 197 V C 2.289 178.310 176.094 -0.122 0.000 1.047 197 V CA 2.180 64.405 62.300 -0.124 0.000 1.035 197 V CB -1.044 30.608 31.823 -0.286 0.000 0.658 197 V HN 0.694 nan 8.190 nan 0.000 0.452 198 T N -3.274 111.189 114.554 -0.152 0.000 3.086 198 T HA 0.122 4.472 4.350 0.000 0.000 0.250 198 T C 1.131 175.766 174.700 -0.109 0.000 1.074 198 T CA 0.143 62.156 62.100 -0.146 0.000 0.988 198 T CB -0.069 68.682 68.868 -0.195 0.000 0.988 198 T HN 0.407 nan 8.240 nan 0.000 0.530 199 R N -0.578 119.873 120.500 -0.082 0.000 4.016 199 R HA -0.164 4.176 4.340 0.000 0.000 0.385 199 R C 0.310 176.573 176.300 -0.062 0.000 1.158 199 R CA 1.435 57.498 56.100 -0.061 0.000 1.117 199 R CB -1.731 28.532 30.300 -0.062 0.000 1.635 199 R HN 0.618 nan 8.270 nan 0.000 0.560 200 R N 0.108 120.553 120.500 -0.092 0.000 2.673 200 R HA 0.678 5.018 4.340 0.000 0.000 0.281 200 R C -0.817 175.398 176.300 -0.141 0.000 0.991 200 R CA -0.107 55.928 56.100 -0.107 0.000 0.896 200 R CB 1.485 31.701 30.300 -0.140 0.000 1.201 200 R HN 0.123 nan 8.270 nan 0.000 0.457 201 A N 3.988 126.727 122.820 -0.136 0.000 2.561 201 A HA -0.013 4.307 4.320 0.000 0.000 0.234 201 A C 0.841 178.209 177.584 -0.361 0.000 1.055 201 A CA -0.173 51.744 52.037 -0.200 0.000 0.756 201 A CB 0.227 19.045 19.000 -0.303 0.000 0.986 201 A HN 0.788 nan 8.150 nan 0.000 0.505 202 L N 1.275 122.255 121.223 -0.405 0.000 2.249 202 L HA 0.242 4.582 4.340 0.000 0.000 0.207 202 L C -0.277 176.143 176.870 -0.750 0.000 1.090 202 L CA 1.652 56.115 54.840 -0.629 0.000 0.802 202 L CB -0.278 41.317 42.059 -0.774 0.000 0.947 202 L HN 0.682 nan 8.230 nan 0.000 0.453 203 F N 1.595 121.330 119.950 -0.359 0.000 2.646 203 F HA 0.365 4.892 4.527 0.000 0.000 0.336 203 F C -2.046 173.368 175.800 -0.644 0.000 1.437 203 F CA -2.955 54.830 58.000 -0.358 0.000 1.142 203 F CB 0.381 39.289 39.000 -0.152 0.000 1.530 203 F HN -0.020 nan 8.300 nan 0.000 0.591 204 P HA 0.125 nan 4.420 nan 0.000 0.226 204 P C 0.746 177.615 177.300 -0.718 0.000 1.783 204 P CA 0.303 62.366 63.100 -1.729 0.000 0.980 204 P CB 0.154 30.954 31.700 -1.500 0.000 1.967 205 G N 1.452 110.075 108.800 -0.295 0.000 2.614 205 G HA2 -0.005 3.955 3.960 0.000 0.000 0.239 205 G HA3 -0.005 3.955 3.960 0.000 0.000 0.239 205 G C 0.513 175.518 174.900 0.177 0.000 1.240 205 G CA -0.289 44.805 45.100 -0.009 0.000 0.842 205 G HN 0.190 nan 8.290 nan 0.000 0.584 206 D N -0.913 119.526 120.400 0.066 0.000 2.277 206 D HA 0.073 4.713 4.640 0.000 0.000 0.209 206 D C 1.424 177.747 176.300 0.038 0.000 0.970 206 D CA 1.212 55.259 54.000 0.078 0.000 0.874 206 D CB 0.471 41.285 40.800 0.024 0.000 0.982 206 D HN 0.468 nan 8.370 nan 0.000 0.504 207 S N -0.898 114.793 115.700 -0.014 0.000 2.671 207 S HA 0.296 4.766 4.470 0.000 0.000 0.277 207 S C 0.768 175.317 174.600 -0.085 0.000 1.165 207 S CA -0.801 57.370 58.200 -0.048 0.000 0.822 207 S CB 2.474 65.627 63.200 -0.079 0.000 1.150 207 S HN -0.180 nan 8.310 nan 0.000 0.479 208 E N -0.078 120.064 120.200 -0.096 0.000 2.070 208 E HA -0.179 4.171 4.350 0.000 0.000 0.197 208 E C 1.720 178.189 176.600 -0.218 0.000 1.004 208 E CA 1.616 57.943 56.400 -0.122 0.000 0.805 208 E CB -0.329 29.309 29.700 -0.103 0.000 0.744 208 E HN 0.579 nan 8.360 nan 0.000 0.451 209 I N 1.778 122.182 120.570 -0.277 0.000 2.252 209 I HA -0.235 3.935 4.170 0.000 0.000 0.245 209 I C 1.966 177.697 176.117 -0.643 0.000 1.102 209 I CA 1.758 62.753 61.300 -0.508 0.000 1.385 209 I CB -0.219 37.489 38.000 -0.487 0.000 1.064 209 I HN -0.039 nan 8.210 nan 0.000 0.414 210 D N -0.679 119.486 120.400 -0.393 0.000 2.144 210 D HA -0.258 4.382 4.640 0.000 0.000 0.200 210 D C 2.135 178.284 176.300 -0.252 0.000 0.978 210 D CA 1.164 54.987 54.000 -0.294 0.000 0.833 210 D CB -0.109 40.597 40.800 -0.157 0.000 0.961 210 D HN 0.396 nan 8.370 nan 0.000 0.470 211 Q N 0.193 119.862 119.800 -0.219 0.000 2.002 211 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 211 Q C 2.265 178.055 176.000 -0.350 0.000 0.988 211 Q CA 1.356 57.039 55.803 -0.201 0.000 0.843 211 Q CB -0.713 27.961 28.738 -0.106 0.000 0.908 211 Q HN 0.403 nan 8.270 nan 0.000 0.420 212 L N -0.605 120.368 121.223 -0.416 0.000 2.051 212 L HA -0.220 4.120 4.340 0.000 0.000 0.214 212 L C 2.042 178.419 176.870 -0.822 0.000 1.076 212 L CA 1.477 55.939 54.840 -0.630 0.000 0.758 212 L CB -0.356 41.336 42.059 -0.611 0.000 0.890 212 L HN 0.333 nan 8.230 nan 0.000 0.433 213 F N -0.185 119.284 119.950 -0.803 0.000 2.293 213 F HA -0.042 4.485 4.527 0.000 0.000 0.297 213 F C 2.685 178.092 175.800 -0.655 0.000 1.089 213 F CA 0.641 58.197 58.000 -0.741 0.000 1.377 213 F CB -0.751 37.960 39.000 -0.480 0.000 1.051 213 F HN 0.039 nan 8.300 nan 0.000 0.511 214 R N 0.213 120.524 120.500 -0.315 0.000 2.096 214 R HA -0.136 4.204 4.340 0.000 0.000 0.235 214 R C 2.219 178.323 176.300 -0.327 0.000 1.127 214 R CA 1.413 57.361 56.100 -0.254 0.000 0.968 214 R CB -0.691 29.537 30.300 -0.120 0.000 0.861 214 R HN 0.293 nan 8.270 nan 0.000 0.440 215 I N 0.227 120.370 120.570 -0.711 0.000 2.226 215 I HA -0.269 3.901 4.170 0.000 0.000 0.245 215 I C 1.939 178.042 176.117 -0.024 0.000 1.100 215 I CA 1.188 61.977 61.300 -0.851 0.000 1.374 215 I CB -0.291 37.286 38.000 -0.705 0.000 1.057 215 I HN 0.005 nan 8.210 nan 0.000 0.413 216 F N 1.289 121.150 119.950 -0.148 0.000 2.171 216 F HA -0.128 4.399 4.527 0.000 0.000 0.300 216 F C 2.534 178.227 175.800 -0.179 0.000 1.090 216 F CA 1.218 59.184 58.000 -0.056 0.000 1.293 216 F CB -1.061 37.852 39.000 -0.146 0.000 1.013 216 F HN 0.028 nan 8.300 nan 0.000 0.486 217 R N -1.020 119.279 120.500 -0.335 0.000 2.307 217 R HA -0.002 4.338 4.340 0.000 0.000 0.199 217 R C 1.572 177.823 176.300 -0.081 0.000 1.000 217 R CA 1.156 56.978 56.100 -0.463 0.000 1.023 217 R CB -0.338 29.526 30.300 -0.727 0.000 0.908 217 R HN 0.186 nan 8.270 nan 0.000 0.473 218 T N -0.073 114.519 114.554 0.064 0.000 3.018 218 T HA 0.194 4.544 4.350 0.000 0.000 0.246 218 T C 1.398 176.202 174.700 0.173 0.000 1.026 218 T CA 0.368 62.536 62.100 0.113 0.000 1.081 218 T CB 0.425 69.424 68.868 0.217 0.000 0.970 218 T HN 0.074 nan 8.240 nan 0.000 0.475 219 L N 0.466 121.854 121.223 0.276 0.000 2.766 219 L HA 0.454 4.794 4.340 0.000 0.000 0.242 219 L C 1.020 178.139 176.870 0.416 0.000 1.136 219 L CA -0.326 54.714 54.840 0.333 0.000 0.933 219 L CB 0.172 42.382 42.059 0.252 0.000 1.241 219 L HN 0.381 nan 8.230 nan 0.000 0.522 220 G N 0.500 109.517 108.800 0.362 0.000 2.705 220 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 220 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 220 G C -0.301 174.727 174.900 0.214 0.000 1.285 220 G CA -0.789 44.490 45.100 0.299 0.000 0.800 220 G HN -0.061 nan 8.290 nan 0.000 0.611 221 T N 4.548 119.114 114.554 0.020 0.000 2.752 221 T HA 0.506 4.856 4.350 0.000 0.000 0.295 221 T C -1.470 173.022 174.700 -0.347 0.000 0.923 221 T CA -0.122 61.736 62.100 -0.404 0.000 1.112 221 T CB 1.173 69.861 68.868 -0.300 0.000 0.884 221 T HN 0.634 nan 8.240 nan 0.000 0.525 222 P HA 0.210 nan 4.420 nan 0.000 0.271 222 P C -0.731 176.435 177.300 -0.224 0.000 1.216 222 P CA -0.343 62.503 63.100 -0.424 0.000 0.771 222 P CB 0.699 31.971 31.700 -0.714 0.000 0.864 223 D N 0.638 120.963 120.400 -0.126 0.000 2.621 223 D HA 0.181 4.821 4.640 0.000 0.000 0.255 223 D C 0.856 177.091 176.300 -0.108 0.000 1.122 223 D CA -0.637 53.295 54.000 -0.113 0.000 1.096 223 D CB 0.301 41.065 40.800 -0.060 0.000 1.282 223 D HN 0.110 nan 8.370 nan 0.000 0.619 224 E N -0.696 119.434 120.200 -0.116 0.000 2.409 224 E HA -0.032 4.318 4.350 0.000 0.000 0.198 224 E C 1.727 178.324 176.600 -0.005 0.000 1.024 224 E CA 0.355 56.699 56.400 -0.093 0.000 0.861 224 E CB 0.013 29.654 29.700 -0.100 0.000 0.788 224 E HN 0.347 nan 8.360 nan 0.000 0.521 225 V N -0.117 119.807 119.914 0.016 0.000 2.500 225 V HA -0.107 4.013 4.120 0.000 0.000 0.243 225 V C 2.312 178.469 176.094 0.105 0.000 1.039 225 V CA 0.702 63.034 62.300 0.053 0.000 1.053 225 V CB -0.062 31.784 31.823 0.038 0.000 0.695 225 V HN 0.038 nan 8.190 nan 0.000 0.463 226 V N -1.406 118.576 119.914 0.114 0.000 2.809 226 V HA -0.072 4.048 4.120 0.000 0.000 0.256 226 V C 0.623 176.904 176.094 0.311 0.000 1.080 226 V CA 1.074 63.480 62.300 0.177 0.000 1.102 226 V CB -0.146 31.770 31.823 0.157 0.000 0.705 226 V HN 0.731 nan 8.190 nan 0.000 0.475 227 W N 1.505 122.821 121.300 0.026 0.000 2.525 227 W HA 0.414 5.074 4.660 0.000 0.000 0.294 227 W C -3.365 173.146 176.519 -0.012 0.000 1.044 227 W CA -3.230 54.141 57.345 0.043 0.000 1.169 227 W CB 0.629 30.106 29.460 0.029 0.000 1.042 227 W HN 0.004 nan 8.180 nan 0.000 0.316 228 P HA 0.284 nan 4.420 nan 0.000 0.263 228 P C 0.881 178.190 177.300 0.016 0.000 1.195 228 P CA 2.509 65.677 63.100 0.112 0.000 0.762 228 P CB 0.714 32.491 31.700 0.129 0.000 0.799 229 G N 1.581 110.277 108.800 -0.174 0.000 2.195 229 G HA2 -0.297 3.663 3.960 0.000 0.000 0.224 229 G HA3 -0.297 3.663 3.960 0.000 0.000 0.224 229 G C 0.959 175.544 174.900 -0.525 0.000 0.990 229 G CA 0.140 45.091 45.100 -0.250 0.000 0.639 229 G HN 0.352 nan 8.290 nan 0.000 0.514 230 V N 1.779 121.169 119.914 -0.874 0.000 2.282 230 V HA -0.220 3.900 4.120 0.000 0.000 0.249 230 V C 3.097 178.569 176.094 -1.037 0.000 1.057 230 V CA 3.381 64.965 62.300 -1.194 0.000 1.032 230 V CB -1.355 29.764 31.823 -1.172 0.000 0.645 230 V HN 1.026 nan 8.190 nan 0.000 0.447 231 T N -3.028 110.893 114.554 -1.056 0.000 3.163 231 T HA -0.021 4.329 4.350 0.000 0.000 0.260 231 T C 1.488 175.885 174.700 -0.505 0.000 1.156 231 T CA 1.197 62.573 62.100 -1.207 0.000 1.072 231 T CB -0.110 68.307 68.868 -0.751 0.000 0.937 231 T HN 0.402 nan 8.240 nan 0.000 0.528 232 S N 0.607 116.075 115.700 -0.386 0.000 2.524 232 S HA 0.399 4.869 4.470 0.000 0.000 0.215 232 S C 0.692 175.201 174.600 -0.152 0.000 0.986 232 S CA -0.348 57.730 58.200 -0.204 0.000 0.911 232 S CB -0.157 62.947 63.200 -0.161 0.000 0.805 232 S HN 0.528 nan 8.310 nan 0.000 0.501 233 M N 1.966 121.450 119.600 -0.193 0.000 2.243 233 M HA 0.177 4.657 4.480 0.000 0.000 0.341 233 M C -1.740 174.547 176.300 -0.023 0.000 1.130 233 M CA -1.828 53.410 55.300 -0.104 0.000 1.162 233 M CB -0.082 32.435 32.600 -0.138 0.000 1.497 233 M HN -0.150 nan 8.290 nan 0.000 0.456 234 P HA -0.162 nan 4.420 nan 0.000 0.215 234 P C 0.224 177.528 177.300 0.007 0.000 1.157 234 P CA 1.463 64.556 63.100 -0.013 0.000 0.874 234 P CB 0.149 31.835 31.700 -0.024 0.000 0.790 235 D N -3.157 117.264 120.400 0.035 0.000 2.340 235 D HA 0.024 4.664 4.640 0.000 0.000 0.217 235 D C 0.101 176.460 176.300 0.098 0.000 1.081 235 D CA -0.127 53.906 54.000 0.056 0.000 0.842 235 D CB -0.681 40.159 40.800 0.065 0.000 0.934 235 D HN 0.222 nan 8.370 nan 0.000 0.511 236 Y N 1.876 122.135 120.300 -0.068 0.000 2.335 236 Y HA 0.210 4.760 4.550 0.000 0.000 0.331 236 Y C -0.073 175.571 175.900 -0.426 0.000 1.094 236 Y CA -0.277 57.700 58.100 -0.204 0.000 1.253 236 Y CB 0.459 38.797 38.460 -0.203 0.000 1.203 236 Y HN -0.345 nan 8.280 nan 0.000 0.508 237 K N 8.197 127.674 120.400 -1.539 0.000 2.292 237 K HA 0.279 4.599 4.320 0.000 0.000 0.257 237 K C -2.092 173.664 176.600 -1.406 0.000 0.940 237 K CA -1.918 53.696 56.287 -1.122 0.000 0.811 237 K CB 1.719 33.748 32.500 -0.785 0.000 1.120 237 K HN 0.398 nan 8.250 nan 0.000 0.428 238 P HA -0.159 nan 4.420 nan 0.000 0.230 238 P C 0.594 177.748 177.300 -0.244 0.000 1.158 238 P CA 0.980 63.930 63.100 -0.250 0.000 0.769 238 P CB 0.171 31.849 31.700 -0.037 0.000 0.807 239 S N -1.828 113.709 115.700 -0.271 0.000 2.720 239 S HA 0.039 4.509 4.470 0.000 0.000 0.222 239 S C 0.551 175.177 174.600 0.044 0.000 0.958 239 S CA -0.530 57.610 58.200 -0.100 0.000 0.943 239 S CB -1.136 62.031 63.200 -0.056 0.000 0.779 239 S HN -0.201 nan 8.310 nan 0.000 0.526 240 F N 3.348 123.207 119.950 -0.152 0.000 2.518 240 F HA 0.436 4.963 4.527 0.000 0.000 0.359 240 F C -1.966 173.706 175.800 -0.213 0.000 1.118 240 F CA -2.957 54.976 58.000 -0.112 0.000 1.287 240 F CB -0.547 38.372 39.000 -0.134 0.000 1.132 240 F HN 0.073 nan 8.300 nan 0.000 0.587 241 P HA 0.110 nan 4.420 nan 0.000 0.269 241 P C -1.107 175.882 177.300 -0.518 0.000 1.209 241 P CA -0.276 62.497 63.100 -0.546 0.000 0.776 241 P CB 0.463 31.466 31.700 -1.161 0.000 0.876 242 K N 2.165 122.282 120.400 -0.473 0.000 2.264 242 K HA 0.262 4.582 4.320 0.000 0.000 0.277 242 K C -0.427 175.963 176.600 -0.350 0.000 1.067 242 K CA -0.287 55.826 56.287 -0.291 0.000 0.900 242 K CB 0.697 33.091 32.500 -0.177 0.000 1.124 242 K HN 0.462 nan 8.250 nan 0.000 0.469 243 W N 1.240 122.484 121.300 -0.094 0.000 2.497 243 W HA 0.540 5.200 4.660 0.000 0.000 0.359 243 W C 0.216 176.730 176.519 -0.007 0.000 1.131 243 W CA -0.999 56.324 57.345 -0.036 0.000 1.280 243 W CB 1.473 30.929 29.460 -0.006 0.000 1.319 243 W HN 0.458 nan 8.180 nan 0.000 0.626 244 A N 1.706 124.687 122.820 0.268 0.000 2.295 244 A HA 0.526 4.846 4.320 0.000 0.000 0.318 244 A C -0.127 177.574 177.584 0.194 0.000 1.134 244 A CA -0.801 51.341 52.037 0.174 0.000 0.827 244 A CB 0.726 19.799 19.000 0.122 0.000 1.136 244 A HN 0.650 nan 8.150 nan 0.000 0.493 245 R N 1.712 122.315 120.500 0.173 0.000 2.351 245 R HA 0.095 4.435 4.340 0.000 0.000 0.318 245 R C -0.349 176.050 176.300 0.165 0.000 1.055 245 R CA -0.256 55.960 56.100 0.194 0.000 0.968 245 R CB 0.234 30.651 30.300 0.196 0.000 0.974 245 R HN 0.732 nan 8.270 nan 0.000 0.439 246 Q N 2.207 122.095 119.800 0.146 0.000 2.432 246 Q HA -0.063 4.277 4.340 0.000 0.000 0.264 246 Q C -0.437 175.649 176.000 0.143 0.000 1.035 246 Q CA 0.586 56.447 55.803 0.095 0.000 0.908 246 Q CB 0.610 29.358 28.738 0.016 0.000 1.280 246 Q HN 0.646 nan 8.270 nan 0.000 0.455 247 D N 0.836 121.301 120.400 0.109 0.000 2.350 247 D HA 0.003 4.643 4.640 0.000 0.000 0.249 247 D C 0.302 176.699 176.300 0.162 0.000 1.119 247 D CA -0.161 53.932 54.000 0.154 0.000 0.886 247 D CB 0.503 41.356 40.800 0.088 0.000 1.195 247 D HN 0.314 nan 8.370 nan 0.000 0.437 248 F N 1.584 121.513 119.950 -0.036 0.000 2.502 248 F HA -0.101 4.426 4.527 0.000 0.000 0.298 248 F C 2.599 178.355 175.800 -0.074 0.000 1.111 248 F CA 0.346 58.306 58.000 -0.068 0.000 1.445 248 F CB -0.154 38.802 39.000 -0.074 0.000 1.081 248 F HN 0.309 nan 8.300 nan 0.000 0.558 249 S N -0.367 115.393 115.700 0.101 0.000 2.419 249 S HA -0.159 4.311 4.470 0.000 0.000 0.233 249 S C 1.934 176.518 174.600 -0.026 0.000 1.016 249 S CA 1.094 59.311 58.200 0.028 0.000 0.974 249 S CB -0.147 63.071 63.200 0.030 0.000 0.786 249 S HN 0.411 nan 8.310 nan 0.000 0.492 250 K N 0.349 120.724 120.400 -0.041 0.000 2.323 250 K HA 0.168 4.488 4.320 0.000 0.000 0.197 250 K C 1.771 178.283 176.600 -0.147 0.000 1.043 250 K CA 0.375 56.616 56.287 -0.076 0.000 0.997 250 K CB 0.090 32.559 32.500 -0.051 0.000 0.807 250 K HN 0.189 nan 8.250 nan 0.000 0.497 251 V N 1.400 121.178 119.914 -0.226 0.000 2.346 251 V HA -0.081 4.039 4.120 0.000 0.000 0.244 251 V C 1.151 177.037 176.094 -0.348 0.000 1.037 251 V CA 0.958 63.036 62.300 -0.368 0.000 1.029 251 V CB 0.256 31.668 31.823 -0.686 0.000 0.663 251 V HN 0.119 nan 8.190 nan 0.000 0.454 252 V N -3.034 116.703 119.914 -0.295 0.000 2.383 252 V HA 0.442 4.562 4.120 0.000 0.000 0.264 252 V C -2.057 173.945 176.094 -0.153 0.000 1.001 252 V CA -1.591 60.558 62.300 -0.251 0.000 0.828 252 V CB 0.708 32.339 31.823 -0.321 0.000 1.069 252 V HN 0.156 nan 8.190 nan 0.000 0.451 253 P HA -0.027 nan 4.420 nan 0.000 0.215 253 P C -1.273 175.992 177.300 -0.058 0.000 1.157 253 P CA 1.954 65.009 63.100 -0.076 0.000 0.874 253 P CB -0.926 30.731 31.700 -0.072 0.000 0.790 254 P HA -0.062 nan 4.420 nan 0.000 0.221 254 P C 0.135 177.424 177.300 -0.018 0.000 1.145 254 P CA 0.769 63.844 63.100 -0.041 0.000 0.795 254 P CB -0.222 31.449 31.700 -0.048 0.000 0.775 255 L N 1.352 122.552 121.223 -0.039 0.000 2.397 255 L HA 0.120 4.460 4.340 0.000 0.000 0.271 255 L C 0.980 177.871 176.870 0.035 0.000 1.148 255 L CA -0.183 54.656 54.840 -0.001 0.000 0.825 255 L CB -0.104 41.910 42.059 -0.074 0.000 1.117 255 L HN 0.023 nan 8.230 nan 0.000 0.456 256 D N 1.872 122.323 120.400 0.084 0.000 2.440 256 D HA -0.012 4.628 4.640 0.000 0.000 0.269 256 D C 0.713 177.063 176.300 0.083 0.000 1.249 256 D CA -0.462 53.586 54.000 0.080 0.000 1.055 256 D CB 0.353 41.209 40.800 0.093 0.000 1.104 256 D HN 0.625 nan 8.370 nan 0.000 0.561 257 E N -0.608 119.637 120.200 0.075 0.000 2.118 257 E HA -0.216 4.134 4.350 0.000 0.000 0.195 257 E C 0.949 177.611 176.600 0.103 0.000 0.992 257 E CA 1.239 57.681 56.400 0.069 0.000 0.804 257 E CB 0.117 29.850 29.700 0.054 0.000 0.741 257 E HN 0.312 nan 8.360 nan 0.000 0.458 258 D N -0.615 119.884 120.400 0.165 0.000 2.103 258 D HA -0.072 4.568 4.640 0.000 0.000 0.199 258 D C 1.862 178.279 176.300 0.194 0.000 0.978 258 D CA 1.286 55.455 54.000 0.281 0.000 0.829 258 D CB -0.687 40.322 40.800 0.349 0.000 0.981 258 D HN 0.333 nan 8.370 nan 0.000 0.464 259 G N 0.718 109.614 108.800 0.161 0.000 2.450 259 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 259 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 259 G C 1.704 176.515 174.900 -0.147 0.000 1.130 259 G CA 0.430 45.396 45.100 -0.222 0.000 0.760 259 G HN 0.230 nan 8.290 nan 0.000 0.557 260 R N 0.019 120.501 120.500 -0.030 0.000 2.093 260 R HA 0.080 4.420 4.340 0.000 0.000 0.224 260 R C 2.845 179.092 176.300 -0.089 0.000 1.101 260 R CA 1.004 57.111 56.100 0.012 0.000 0.979 260 R CB -0.418 29.918 30.300 0.060 0.000 0.877 260 R HN 0.372 nan 8.270 nan 0.000 0.441 261 S N 1.274 116.938 115.700 -0.061 0.000 2.356 261 S HA -0.125 4.345 4.470 0.000 0.000 0.223 261 S C 1.924 176.423 174.600 -0.169 0.000 1.032 261 S CA 1.006 59.172 58.200 -0.055 0.000 1.005 261 S CB -0.155 63.139 63.200 0.156 0.000 0.867 261 S HN 0.200 nan 8.310 nan 0.000 0.449 262 L N 1.548 122.530 121.223 -0.402 0.000 1.989 262 L HA 0.009 4.349 4.340 0.000 0.000 0.211 262 L C 2.223 178.964 176.870 -0.215 0.000 1.071 262 L CA 1.943 56.426 54.840 -0.596 0.000 0.749 262 L CB -1.004 40.569 42.059 -0.810 0.000 0.890 262 L HN 0.467 nan 8.230 nan 0.000 0.431 263 L N -0.492 120.687 121.223 -0.074 0.000 2.042 263 L HA -0.189 4.151 4.340 0.000 0.000 0.210 263 L C 2.669 179.572 176.870 0.056 0.000 1.076 263 L CA 2.242 57.125 54.840 0.071 0.000 0.749 263 L CB -0.965 41.148 42.059 0.089 0.000 0.893 263 L HN 0.597 nan 8.230 nan 0.000 0.432 264 S N -1.712 113.948 115.700 -0.067 0.000 2.423 264 S HA -0.204 4.266 4.470 0.000 0.000 0.231 264 S C 1.842 176.417 174.600 -0.043 0.000 1.014 264 S CA 1.060 59.135 58.200 -0.208 0.000 0.965 264 S CB -0.584 62.199 63.200 -0.695 0.000 0.785 264 S HN 0.679 nan 8.310 nan 0.000 0.495 265 Q N 0.443 120.234 119.800 -0.014 0.000 2.187 265 Q HA 0.202 4.542 4.340 0.000 0.000 0.199 265 Q C 2.090 178.139 176.000 0.081 0.000 0.957 265 Q CA 1.035 56.884 55.803 0.076 0.000 0.857 265 Q CB -0.297 28.458 28.738 0.028 0.000 0.929 265 Q HN 0.595 nan 8.270 nan 0.000 0.453 266 M N -0.036 119.580 119.600 0.027 0.000 2.557 266 M HA -0.044 4.436 4.480 0.000 0.000 0.259 266 M C 1.084 177.384 176.300 -0.001 0.000 1.086 266 M CA 1.007 56.324 55.300 0.028 0.000 1.096 266 M CB 0.320 32.918 32.600 -0.002 0.000 1.424 266 M HN 0.164 nan 8.290 nan 0.000 0.488 267 L N -1.781 119.428 121.223 -0.023 0.000 2.906 267 L HA 0.191 4.531 4.340 0.000 0.000 0.255 267 L C 0.699 177.651 176.870 0.136 0.000 1.166 267 L CA -0.391 54.357 54.840 -0.152 0.000 0.977 267 L CB -0.173 41.701 42.059 -0.309 0.000 1.313 267 L HN 0.192 nan 8.230 nan 0.000 0.549 268 H N -0.225 118.885 119.070 0.066 0.000 3.092 268 H HA -0.137 4.419 4.556 0.000 0.000 0.332 268 H C 0.474 175.844 175.328 0.070 0.000 1.029 268 H CA 1.225 57.307 56.048 0.057 0.000 1.376 268 H CB 0.834 30.620 29.762 0.039 0.000 1.329 268 H HN 0.054 nan 8.280 nan 0.000 0.598 269 Y N 1.426 121.758 120.300 0.054 0.000 2.153 269 Y HA -0.162 4.388 4.550 0.000 0.000 0.289 269 Y C 1.377 176.841 175.900 -0.726 0.000 1.127 269 Y CA 1.384 59.397 58.100 -0.144 0.000 1.131 269 Y CB -0.146 38.355 38.460 0.068 0.000 0.995 269 Y HN 0.602 nan 8.280 nan 0.000 0.505 270 D N 0.671 120.868 120.400 -0.339 0.000 2.382 270 D HA 0.014 4.654 4.640 0.000 0.000 0.259 270 D C -1.917 174.199 176.300 -0.307 0.000 1.224 270 D CA -1.736 51.874 54.000 -0.651 0.000 0.894 270 D CB 1.191 41.921 40.800 -0.117 0.000 1.127 270 D HN 0.044 nan 8.370 nan 0.000 0.487 271 P HA -0.125 nan 4.420 nan 0.000 0.216 271 P C 0.953 178.219 177.300 -0.057 0.000 1.150 271 P CA 0.839 63.863 63.100 -0.127 0.000 0.837 271 P CB 0.268 31.921 31.700 -0.079 0.000 0.786 272 N N -0.567 118.107 118.700 -0.043 0.000 2.289 272 N HA -0.125 4.615 4.740 0.000 0.000 0.184 272 N C 1.302 176.783 175.510 -0.048 0.000 1.016 272 N CA 1.093 54.134 53.050 -0.015 0.000 0.872 272 N CB -0.228 38.271 38.487 0.020 0.000 0.973 272 N HN 0.210 nan 8.380 nan 0.000 0.433 273 K N 0.637 120.975 120.400 -0.103 0.000 2.354 273 K HA 0.091 4.411 4.320 0.000 0.000 0.194 273 K C 0.619 177.032 176.600 -0.311 0.000 1.038 273 K CA -0.201 55.944 56.287 -0.237 0.000 1.052 273 K CB 0.512 32.792 32.500 -0.367 0.000 0.861 273 K HN 0.136 nan 8.250 nan 0.000 0.535 274 R N 1.941 122.360 120.500 -0.135 0.000 2.522 274 R HA 0.074 4.414 4.340 0.000 0.000 0.284 274 R C 0.130 176.428 176.300 -0.003 0.000 1.032 274 R CA -0.029 56.063 56.100 -0.012 0.000 1.049 274 R CB 0.111 30.465 30.300 0.091 0.000 0.956 274 R HN 0.064 nan 8.270 nan 0.000 0.422 275 I N 4.076 124.657 120.570 0.017 0.000 2.775 275 I HA -0.097 4.073 4.170 0.000 0.000 0.290 275 I C 0.382 176.539 176.117 0.066 0.000 1.203 275 I CA 0.508 61.829 61.300 0.036 0.000 1.433 275 I CB 0.658 38.689 38.000 0.051 0.000 1.354 275 I HN 0.869 nan 8.210 nan 0.000 0.579 276 S N 5.945 121.689 115.700 0.073 0.000 2.624 276 S HA 0.348 4.818 4.470 0.000 0.000 0.263 276 S C 1.057 175.709 174.600 0.087 0.000 1.287 276 S CA -0.139 58.121 58.200 0.101 0.000 0.990 276 S CB 1.652 64.913 63.200 0.102 0.000 0.950 276 S HN 0.798 nan 8.310 nan 0.000 0.561 277 A N 1.341 124.206 122.820 0.075 0.000 1.930 277 A HA -0.034 4.286 4.320 0.000 0.000 0.217 277 A C 2.169 179.755 177.584 0.004 0.000 1.175 277 A CA 1.543 53.580 52.037 -0.001 0.000 0.627 277 A CB -0.921 18.011 19.000 -0.114 0.000 0.815 277 A HN 0.954 nan 8.150 nan 0.000 0.443 278 K N -0.090 120.330 120.400 0.033 0.000 2.020 278 K HA -0.175 4.145 4.320 0.000 0.000 0.212 278 K C 2.078 178.716 176.600 0.063 0.000 1.050 278 K CA 1.542 57.854 56.287 0.041 0.000 0.929 278 K CB -0.358 32.180 32.500 0.063 0.000 0.714 278 K HN 0.359 nan 8.250 nan 0.000 0.443 279 A N 0.572 123.441 122.820 0.082 0.000 2.015 279 A HA -0.007 4.313 4.320 0.000 0.000 0.219 279 A C 2.176 179.856 177.584 0.160 0.000 1.163 279 A CA 1.582 53.684 52.037 0.108 0.000 0.646 279 A CB -0.473 18.585 19.000 0.096 0.000 0.806 279 A HN 0.508 nan 8.150 nan 0.000 0.448 280 A N -0.295 122.615 122.820 0.150 0.000 1.968 280 A HA 0.106 4.426 4.320 0.000 0.000 0.217 280 A C 2.005 179.795 177.584 0.343 0.000 1.169 280 A CA 1.071 53.250 52.037 0.235 0.000 0.638 280 A CB -0.458 18.640 19.000 0.164 0.000 0.812 280 A HN 0.450 nan 8.150 nan 0.000 0.446 281 L N -0.833 120.477 121.223 0.145 0.000 2.275 281 L HA -0.145 4.195 4.340 0.000 0.000 0.215 281 L C 2.820 179.857 176.870 0.279 0.000 1.119 281 L CA 0.832 55.715 54.840 0.072 0.000 0.790 281 L CB -0.321 41.691 42.059 -0.078 0.000 0.919 281 L HN 0.437 nan 8.230 nan 0.000 0.443 282 A N -2.063 120.912 122.820 0.258 0.000 2.123 282 A HA -0.099 4.221 4.320 0.000 0.000 0.214 282 A C 1.154 178.905 177.584 0.278 0.000 1.152 282 A CA 0.097 52.270 52.037 0.228 0.000 0.728 282 A CB -0.549 18.542 19.000 0.153 0.000 0.814 282 A HN 0.324 nan 8.150 nan 0.000 0.464 283 H N 0.980 120.235 119.070 0.307 0.000 2.972 283 H HA 0.032 4.588 4.556 0.000 0.000 0.343 283 H C -1.441 174.030 175.328 0.240 0.000 1.054 283 H CA -0.643 55.561 56.048 0.260 0.000 1.412 283 H CB 1.115 31.039 29.762 0.270 0.000 1.385 283 H HN 0.107 nan 8.280 nan 0.000 0.600 284 P HA -0.202 nan 4.420 nan 0.000 0.221 284 P C 1.551 178.898 177.300 0.078 0.000 1.145 284 P CA 0.876 63.945 63.100 -0.050 0.000 0.795 284 P CB -0.255 31.348 31.700 -0.161 0.000 0.775 285 F N 0.416 120.428 119.950 0.102 0.000 2.192 285 F HA -0.165 4.362 4.527 0.000 0.000 0.301 285 F C 1.457 177.110 175.800 -0.244 0.000 1.079 285 F CA 1.467 59.415 58.000 -0.087 0.000 1.303 285 F CB -0.699 38.157 39.000 -0.241 0.000 1.024 285 F HN -0.251 nan 8.300 nan 0.000 0.494 286 F N 0.065 120.013 119.950 -0.003 0.000 2.693 286 F HA 0.142 4.669 4.527 0.000 0.000 0.303 286 F C 2.243 177.881 175.800 -0.270 0.000 1.097 286 F CA 0.214 58.077 58.000 -0.229 0.000 1.330 286 F CB -0.928 38.066 39.000 -0.010 0.000 1.067 286 F HN 0.094 nan 8.300 nan 0.000 0.565 287 Q N 1.172 120.949 119.800 -0.039 0.000 2.124 287 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 287 Q C 1.172 177.106 176.000 -0.110 0.000 0.977 287 Q CA 2.065 57.837 55.803 -0.052 0.000 0.850 287 Q CB -0.133 28.583 28.738 -0.038 0.000 0.901 287 Q HN 0.536 nan 8.270 nan 0.000 0.429 288 D N -0.229 120.073 120.400 -0.164 0.000 2.349 288 D HA 0.005 4.645 4.640 0.000 0.000 0.214 288 D C 0.698 176.881 176.300 -0.196 0.000 1.063 288 D CA -0.152 53.753 54.000 -0.158 0.000 0.847 288 D CB 0.026 40.738 40.800 -0.147 0.000 0.933 288 D HN 0.082 nan 8.370 nan 0.000 0.513 289 V N 2.141 121.895 119.914 -0.267 0.000 2.953 289 V HA 0.088 4.208 4.120 0.000 0.000 0.304 289 V C 0.470 176.430 176.094 -0.223 0.000 1.138 289 V CA 1.048 63.165 62.300 -0.304 0.000 1.266 289 V CB 0.789 32.282 31.823 -0.549 0.000 0.923 289 V HN 0.556 nan 8.190 nan 0.000 0.505 290 T N 3.106 117.570 114.554 -0.151 0.000 2.693 290 T HA 0.523 4.873 4.350 0.000 0.000 0.278 290 T C -0.409 174.269 174.700 -0.037 0.000 0.994 290 T CA -0.685 61.364 62.100 -0.086 0.000 1.033 290 T CB 1.534 70.362 68.868 -0.068 0.000 1.342 290 T HN 0.673 nan 8.240 nan 0.000 0.538 291 K N 1.959 122.352 120.400 -0.013 0.000 2.954 291 K HA 0.362 4.682 4.320 0.000 0.000 0.171 291 K C -2.504 174.097 176.600 0.002 0.000 1.079 291 K CA -1.628 54.669 56.287 0.017 0.000 0.908 291 K CB 0.395 32.920 32.500 0.043 0.000 1.142 291 K HN 0.476 nan 8.250 nan 0.000 0.613 292 P HA 0.002 nan 4.420 nan 0.000 0.270 292 P C -0.295 176.993 177.300 -0.019 0.000 1.223 292 P CA -0.461 62.624 63.100 -0.026 0.000 0.785 292 P CB 0.972 32.646 31.700 -0.044 0.000 0.923 293 V N -1.754 118.161 119.914 0.002 0.000 2.547 293 V HA 0.605 4.725 4.120 0.000 0.000 0.299 293 V C -2.283 173.833 176.094 0.038 0.000 1.040 293 V CA -2.320 59.991 62.300 0.019 0.000 0.913 293 V CB 0.890 32.731 31.823 0.029 0.000 0.992 293 V HN 0.478 nan 8.190 nan 0.000 0.449 294 P HA 0.196 nan 4.420 nan 0.000 0.274 294 P C -0.663 176.756 177.300 0.199 0.000 1.231 294 P CA -0.130 63.040 63.100 0.116 0.000 0.790 294 P CB 0.400 32.041 31.700 -0.098 0.000 0.951 295 H N 3.091 122.268 119.070 0.178 0.000 2.969 295 H HA 0.248 4.804 4.556 0.000 0.000 0.269 295 H C -0.565 174.898 175.328 0.225 0.000 1.223 295 H CA -0.512 55.623 56.048 0.146 0.000 1.400 295 H CB -0.124 29.703 29.762 0.109 0.000 1.500 295 H HN 0.286 nan 8.280 nan 0.000 0.486 296 L N 6.581 127.840 121.223 0.059 0.000 2.268 296 L HA 0.255 4.595 4.340 0.000 0.000 0.289 296 L C 0.602 177.396 176.870 -0.126 0.000 1.064 296 L CA -0.438 54.409 54.840 0.011 0.000 0.824 296 L CB 0.682 42.745 42.059 0.006 0.000 1.202 296 L HN 0.553 nan 8.230 nan 0.000 0.433 297 R N 4.133 124.515 120.500 -0.195 0.000 2.488 297 R HA 0.220 4.560 4.340 0.000 0.000 0.306 297 R C -0.176 176.106 176.300 -0.030 0.000 1.271 297 R CA 0.022 56.031 56.100 -0.152 0.000 1.022 297 R CB -0.080 30.136 30.300 -0.139 0.000 1.054 297 R HN 0.541 nan 8.270 nan 0.000 0.500 298 L N 0.000 121.219 121.223 -0.007 0.000 2.949 298 L HA 0.000 4.340 4.340 0.000 0.000 0.249 298 L CA 0.000 54.854 54.840 0.023 0.000 0.813 298 L CB 0.000 42.074 42.059 0.026 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502