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 2vku_1_A DATA FIRST_RESID 6 DATA SEQUENCE LPRVSGGHDE HGHLEEFRTD PIGLMQRVRD ELGDVGTFQL AGKQVVLLSG DATA SEQUENCE SHANEFFFRA GDDDLDQAKA YPFMTPIFGE GVVFDASPER RKEMLHNAAL DATA SEQUENCE RGEQMKGHAA TIEDQVRRMI ADWGEAGEID LLDFFAELTI YTSSACLIGK DATA SEQUENCE KFRDQLDGRF AKLYHELERG TDPLAYVDPY LPIESFRRRD EARNGLVALV DATA SEQUENCE ADIMNGRIAN PPTDKSDRDM LDVLIAVKAE TGTPRFSADE ITGMFISMMF DATA SEQUENCE AGHHTSSGTA SWTLIELMRH RDAYAAVIDE LDELYGDGRS VSFHALRQIP DATA SEQUENCE QLENVLKETL RLHPPLIILM RVAKGEFEVQ GHRIHEGDLV AASPAISNRI DATA SEQUENCE PEDFPDPHDF VPARYEQPRQ EDLLNRWTWI PFGAGRHRCV GAAFAIMQIK DATA SEQUENCE AIFSVLLREY EFEMAQPPES YRNDHSKMVV QLAQPAAVRY RRRTG 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.900 176.870 0.050 0.000 1.165 6 L CA 0.000 54.774 54.840 -0.109 0.000 0.813 6 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 7 P HA 0.700 nan 4.420 nan 0.000 0.277 7 P C -0.600 176.764 177.300 0.106 0.000 1.240 7 P CA -0.472 62.675 63.100 0.079 0.000 0.798 7 P CB 1.426 33.164 31.700 0.064 0.000 0.979 8 R N 0.515 121.071 120.500 0.094 0.000 2.787 8 R HA 0.623 4.964 4.340 0.002 0.000 0.271 8 R C -0.507 175.853 176.300 0.100 0.000 0.993 8 R CA -1.080 55.084 56.100 0.106 0.000 0.993 8 R CB 0.934 31.328 30.300 0.156 0.000 1.155 8 R HN 0.239 nan 8.270 nan 0.000 0.486 9 V N 1.964 121.916 119.914 0.062 0.000 3.096 9 V HA 0.084 4.206 4.120 0.002 0.000 0.306 9 V C 0.459 176.658 176.094 0.174 0.000 1.088 9 V CA 0.248 62.580 62.300 0.053 0.000 1.129 9 V CB 1.347 33.135 31.823 -0.057 0.000 1.014 9 V HN 1.076 nan 8.190 nan 0.000 0.486 10 S N 3.804 119.582 115.700 0.130 0.000 2.626 10 S HA 0.500 4.972 4.470 0.002 0.000 0.257 10 S C 1.206 175.917 174.600 0.187 0.000 1.288 10 S CA 0.064 58.345 58.200 0.136 0.000 0.980 10 S CB 0.761 64.005 63.200 0.075 0.000 0.975 10 S HN 2.564 nan 8.310 nan 0.000 0.577 11 G N -0.715 108.148 108.800 0.105 0.000 2.162 11 G HA2 -0.106 3.855 3.960 0.002 0.000 0.260 11 G HA3 -0.106 3.855 3.960 0.002 0.000 0.260 11 G C 0.485 175.371 174.900 -0.023 0.000 0.976 11 G CA 0.032 45.176 45.100 0.072 0.000 0.655 11 G HN 1.456 nan 8.290 nan 0.000 0.533 12 G N -0.858 107.850 108.800 -0.154 0.000 2.313 12 G HA2 0.546 4.507 3.960 0.002 0.000 0.250 12 G HA3 0.546 4.507 3.960 0.002 0.000 0.250 12 G C 0.423 175.158 174.900 -0.275 0.000 1.281 12 G CA 0.873 45.615 45.100 -0.596 0.000 0.917 12 G HN 1.733 nan 8.290 nan 0.000 0.501 13 H N 1.558 120.485 119.070 -0.238 0.000 3.109 13 H HA 0.338 4.896 4.556 0.002 0.000 0.298 13 H C 1.306 176.517 175.328 -0.195 0.000 1.248 13 H CA 0.465 56.432 56.048 -0.134 0.000 1.204 13 H CB -1.313 28.433 29.762 -0.027 0.000 1.367 13 H HN 0.905 nan 8.280 nan 0.000 0.592 14 D N -0.019 120.275 120.400 -0.175 0.000 4.259 14 D HA -0.306 4.336 4.640 0.002 0.000 0.150 14 D C 1.510 177.708 176.300 -0.171 0.000 0.731 14 D CA 1.815 55.719 54.000 -0.159 0.000 1.138 14 D CB -0.782 39.922 40.800 -0.161 0.000 0.540 14 D HN 0.535 nan 8.370 nan 0.000 0.507 15 E N -0.174 119.872 120.200 -0.256 0.000 2.097 15 E HA -0.186 4.165 4.350 0.002 0.000 0.196 15 E C 2.079 178.636 176.600 -0.073 0.000 1.000 15 E CA 1.983 58.262 56.400 -0.202 0.000 0.804 15 E CB -0.526 29.005 29.700 -0.282 0.000 0.740 15 E HN 0.697 nan 8.360 nan 0.000 0.454 16 H N -0.564 118.501 119.070 -0.007 0.000 2.544 16 H HA 0.215 4.772 4.556 0.002 0.000 0.269 16 H C 1.514 176.843 175.328 0.001 0.000 0.970 16 H CA -0.159 55.895 56.048 0.010 0.000 1.219 16 H CB 0.403 30.174 29.762 0.015 0.000 1.421 16 H HN 0.289 nan 8.280 nan 0.000 0.555 17 G N 1.398 110.197 108.800 -0.002 0.000 2.536 17 G HA2 -0.384 3.577 3.960 0.002 0.000 0.280 17 G HA3 -0.384 3.577 3.960 0.002 0.000 0.280 17 G C -0.036 174.715 174.900 -0.247 0.000 1.152 17 G CA 0.614 45.643 45.100 -0.118 0.000 0.970 17 G HN 0.607 nan 8.290 nan 0.000 0.549 18 H N 0.555 119.702 119.070 0.127 0.000 2.487 18 H HA 0.471 5.028 4.556 0.002 0.000 0.290 18 H C 1.830 177.237 175.328 0.131 0.000 1.081 18 H CA 0.311 56.422 56.048 0.104 0.000 1.116 18 H CB 0.532 30.331 29.762 0.062 0.000 1.560 18 H HN 0.417 nan 8.280 nan 0.000 0.548 19 L N 1.101 122.460 121.223 0.227 0.000 2.013 19 L HA -0.183 4.159 4.340 0.002 0.000 0.212 19 L C 2.241 179.243 176.870 0.219 0.000 1.073 19 L CA 1.943 56.924 54.840 0.236 0.000 0.753 19 L CB -0.204 41.966 42.059 0.185 0.000 0.890 19 L HN 0.207 nan 8.230 nan 0.000 0.432 20 E N -0.192 120.097 120.200 0.149 0.000 2.110 20 E HA -0.254 4.097 4.350 0.002 0.000 0.193 20 E C 2.207 178.864 176.600 0.095 0.000 0.988 20 E CA 1.562 58.021 56.400 0.099 0.000 0.804 20 E CB -0.205 29.539 29.700 0.073 0.000 0.745 20 E HN 0.657 nan 8.360 nan 0.000 0.458 21 E N -1.310 118.958 120.200 0.114 0.000 2.150 21 E HA -0.161 4.190 4.350 0.002 0.000 0.193 21 E C 1.657 178.308 176.600 0.085 0.000 0.985 21 E CA 0.677 57.125 56.400 0.080 0.000 0.814 21 E CB -0.222 29.528 29.700 0.084 0.000 0.752 21 E HN 0.314 nan 8.360 nan 0.000 0.466 22 F N 1.537 121.463 119.950 -0.039 0.000 2.293 22 F HA -0.041 4.488 4.527 0.002 0.000 0.300 22 F C 1.840 177.628 175.800 -0.021 0.000 1.086 22 F CA 1.189 59.147 58.000 -0.070 0.000 1.375 22 F CB 0.140 39.127 39.000 -0.021 0.000 1.045 22 F HN -0.114 nan 8.300 nan 0.000 0.516 23 R N -0.946 119.561 120.500 0.012 0.000 2.310 23 R HA 0.057 4.399 4.340 0.002 0.000 0.202 23 R C 1.458 177.715 176.300 -0.072 0.000 0.933 23 R CA 1.250 57.310 56.100 -0.067 0.000 1.054 23 R CB -0.215 30.091 30.300 0.011 0.000 0.985 23 R HN 0.428 nan 8.270 nan 0.000 0.489 24 T N -4.118 110.403 114.554 -0.055 0.000 3.057 24 T HA 0.039 4.390 4.350 0.002 0.000 0.254 24 T C 0.323 175.003 174.700 -0.033 0.000 0.965 24 T CA -0.080 62.002 62.100 -0.031 0.000 0.978 24 T CB 0.467 69.329 68.868 -0.010 0.000 1.169 24 T HN -0.063 nan 8.240 nan 0.000 0.489 25 D N 2.484 122.846 120.400 -0.062 0.000 2.735 25 D HA 0.347 4.988 4.640 0.002 0.000 0.291 25 D C -1.885 174.328 176.300 -0.144 0.000 1.205 25 D CA -2.053 51.895 54.000 -0.088 0.000 0.777 25 D CB 1.452 42.222 40.800 -0.050 0.000 1.234 25 D HN 0.048 nan 8.370 nan 0.000 0.520 26 P HA -0.123 nan 4.420 nan 0.000 0.216 26 P C 1.783 178.963 177.300 -0.201 0.000 1.150 26 P CA 0.696 63.653 63.100 -0.238 0.000 0.837 26 P CB 0.691 32.114 31.700 -0.462 0.000 0.786 27 I N -0.145 120.258 120.570 -0.277 0.000 2.315 27 I HA -0.131 4.040 4.170 0.002 0.000 0.248 27 I C 2.726 178.761 176.117 -0.137 0.000 1.117 27 I CA 1.667 62.840 61.300 -0.212 0.000 1.404 27 I CB -1.210 36.632 38.000 -0.265 0.000 1.071 27 I HN 0.003 nan 8.210 nan 0.000 0.419 28 G N 1.139 109.864 108.800 -0.125 0.000 2.408 28 G HA2 -0.245 3.717 3.960 0.002 0.000 0.217 28 G HA3 -0.245 3.717 3.960 0.002 0.000 0.217 28 G C 1.651 176.499 174.900 -0.086 0.000 1.150 28 G CA 0.546 45.596 45.100 -0.083 0.000 0.776 28 G HN 0.263 nan 8.290 nan 0.000 0.542 29 L N 0.477 121.629 121.223 -0.118 0.000 2.017 29 L HA 0.081 4.422 4.340 0.002 0.000 0.208 29 L C 2.813 179.559 176.870 -0.206 0.000 1.073 29 L CA 1.786 56.524 54.840 -0.170 0.000 0.745 29 L CB -0.440 41.473 42.059 -0.244 0.000 0.894 29 L HN 0.231 nan 8.230 nan 0.000 0.432 30 M N -1.191 118.292 119.600 -0.195 0.000 2.159 30 M HA -0.201 4.280 4.480 0.002 0.000 0.263 30 M C 2.293 178.559 176.300 -0.058 0.000 1.063 30 M CA 1.731 56.957 55.300 -0.123 0.000 1.110 30 M CB -0.394 32.169 32.600 -0.062 0.000 1.374 30 M HN 0.361 nan 8.290 nan 0.000 0.411 31 Q N 0.805 120.573 119.800 -0.053 0.000 2.119 31 Q HA -0.126 4.215 4.340 0.002 0.000 0.201 31 Q C 1.931 177.923 176.000 -0.014 0.000 0.972 31 Q CA 1.667 57.458 55.803 -0.019 0.000 0.847 31 Q CB -0.209 28.521 28.738 -0.013 0.000 0.903 31 Q HN 0.374 nan 8.270 nan 0.000 0.433 32 R N -0.960 119.521 120.500 -0.031 0.000 2.115 32 R HA -0.059 4.282 4.340 0.002 0.000 0.230 32 R C 1.900 178.192 176.300 -0.014 0.000 1.111 32 R CA 1.171 57.261 56.100 -0.017 0.000 0.976 32 R CB -0.101 30.187 30.300 -0.021 0.000 0.870 32 R HN 0.212 nan 8.270 nan 0.000 0.445 33 V N 0.944 120.840 119.914 -0.030 0.000 2.343 33 V HA -0.241 3.880 4.120 0.002 0.000 0.247 33 V C 2.537 178.637 176.094 0.009 0.000 1.051 33 V CA 2.158 64.452 62.300 -0.009 0.000 1.036 33 V CB -0.586 31.244 31.823 0.011 0.000 0.654 33 V HN 0.403 nan 8.190 nan 0.000 0.451 34 R N -0.102 120.404 120.500 0.010 0.000 2.062 34 R HA -0.144 4.197 4.340 0.002 0.000 0.229 34 R C 2.062 178.375 176.300 0.022 0.000 1.128 34 R CA 1.770 57.882 56.100 0.019 0.000 0.960 34 R CB -0.320 29.995 30.300 0.024 0.000 0.855 34 R HN 0.471 nan 8.270 nan 0.000 0.432 35 D N 0.563 120.975 120.400 0.020 0.000 2.123 35 D HA -0.169 4.473 4.640 0.002 0.000 0.196 35 D C 1.632 177.945 176.300 0.022 0.000 0.992 35 D CA 1.445 55.459 54.000 0.022 0.000 0.833 35 D CB -0.037 40.775 40.800 0.021 0.000 0.954 35 D HN 0.462 nan 8.370 nan 0.000 0.455 36 E N -0.472 119.740 120.200 0.021 0.000 2.086 36 E HA 0.072 4.423 4.350 0.002 0.000 0.190 36 E C 1.777 178.394 176.600 0.028 0.000 0.975 36 E CA 0.389 56.804 56.400 0.024 0.000 0.813 36 E CB 0.304 30.019 29.700 0.026 0.000 0.768 36 E HN 0.242 nan 8.360 nan 0.000 0.457 37 L N -0.688 120.552 121.223 0.029 0.000 2.766 37 L HA 0.325 4.666 4.340 0.002 0.000 0.242 37 L C 1.023 177.913 176.870 0.032 0.000 1.136 37 L CA 0.010 54.871 54.840 0.036 0.000 0.933 37 L CB 0.587 42.672 42.059 0.044 0.000 1.241 37 L HN 0.179 nan 8.230 nan 0.000 0.522 38 G N 0.995 109.811 108.800 0.027 0.000 2.512 38 G HA2 -0.288 3.674 3.960 0.002 0.000 0.240 38 G HA3 -0.288 3.674 3.960 0.002 0.000 0.240 38 G C 0.055 174.969 174.900 0.024 0.000 1.246 38 G CA 0.110 45.226 45.100 0.026 0.000 0.919 38 G HN 0.154 nan 8.290 nan 0.000 0.577 39 D N -0.201 120.216 120.400 0.028 0.000 2.310 39 D HA 0.145 4.786 4.640 0.002 0.000 0.212 39 D C 1.067 177.368 176.300 0.001 0.000 0.965 39 D CA 1.754 55.773 54.000 0.031 0.000 0.879 39 D CB 0.143 40.975 40.800 0.054 0.000 0.921 39 D HN 0.512 nan 8.370 nan 0.000 0.510 40 V N -0.036 119.867 119.914 -0.019 0.000 2.567 40 V HA 0.694 4.815 4.120 0.002 0.000 0.298 40 V C 0.411 176.438 176.094 -0.112 0.000 1.047 40 V CA -0.799 61.437 62.300 -0.108 0.000 0.880 40 V CB 1.883 33.622 31.823 -0.140 0.000 1.009 40 V HN 0.093 nan 8.190 nan 0.000 0.429 41 G N 2.411 111.127 108.800 -0.139 0.000 2.766 41 G HA2 0.889 4.850 3.960 0.002 0.000 0.288 41 G HA3 0.889 4.850 3.960 0.002 0.000 0.288 41 G C -0.707 174.135 174.900 -0.098 0.000 1.408 41 G CA -0.104 44.958 45.100 -0.063 0.000 0.852 41 G HN 0.828 nan 8.290 nan 0.000 0.487 42 T N -2.267 112.276 114.554 -0.019 0.000 2.896 42 T HA 0.808 5.160 4.350 0.002 0.000 0.297 42 T C -0.984 173.711 174.700 -0.008 0.000 1.108 42 T CA -0.752 61.309 62.100 -0.065 0.000 1.004 42 T CB 1.883 70.741 68.868 -0.017 0.000 1.159 42 T HN 1.608 nan 8.240 nan 0.000 0.499 43 F N -0.766 119.072 119.950 -0.186 0.000 2.645 43 F HA 0.873 5.402 4.527 0.002 0.000 0.310 43 F C -1.566 174.184 175.800 -0.083 0.000 1.102 43 F CA -1.275 56.532 58.000 -0.321 0.000 0.952 43 F CB 1.478 40.130 39.000 -0.580 0.000 1.326 43 F HN 0.561 nan 8.300 nan 0.000 0.456 44 Q N 1.963 122.007 119.800 0.408 0.000 2.345 44 Q HA 0.691 5.032 4.340 0.002 0.000 0.268 44 Q C -1.275 174.862 176.000 0.227 0.000 1.054 44 Q CA -0.613 55.301 55.803 0.186 0.000 0.835 44 Q CB 2.629 31.466 28.738 0.165 0.000 1.339 44 Q HN 0.781 nan 8.270 nan 0.000 0.447 45 L N 2.149 123.405 121.223 0.056 0.000 2.356 45 L HA 0.691 5.033 4.340 0.002 0.000 0.264 45 L C 0.377 177.305 176.870 0.096 0.000 1.029 45 L CA -0.456 54.426 54.840 0.071 0.000 0.897 45 L CB 0.111 42.135 42.059 -0.058 0.000 1.256 45 L HN 0.923 nan 8.230 nan 0.000 0.444 46 A N 2.991 125.889 122.820 0.129 0.000 5.195 46 A HA -0.265 4.056 4.320 0.002 0.000 0.310 46 A C 1.463 179.099 177.584 0.087 0.000 1.951 46 A CA 1.090 53.203 52.037 0.128 0.000 0.714 46 A CB -1.847 17.230 19.000 0.128 0.000 1.301 46 A HN 0.781 nan 8.150 nan 0.000 0.369 47 G N -0.358 108.486 108.800 0.073 0.000 2.777 47 G HA2 0.291 4.252 3.960 0.002 0.000 0.211 47 G HA3 0.291 4.252 3.960 0.002 0.000 0.211 47 G C 0.543 175.460 174.900 0.029 0.000 1.149 47 G CA 0.935 46.063 45.100 0.047 0.000 0.785 47 G HN 0.676 nan 8.290 nan 0.000 0.536 48 K N 0.964 121.381 120.400 0.027 0.000 2.322 48 K HA 0.204 4.525 4.320 0.002 0.000 0.283 48 K C -0.302 176.257 176.600 -0.068 0.000 1.042 48 K CA -0.275 56.007 56.287 -0.010 0.000 0.958 48 K CB 1.627 34.128 32.500 0.001 0.000 0.984 48 K HN 0.232 nan 8.250 nan 0.000 0.473 49 Q N 1.894 121.645 119.800 -0.082 0.000 2.278 49 Q HA 0.274 4.615 4.340 0.002 0.000 0.257 49 Q C -1.271 174.584 176.000 -0.241 0.000 0.928 49 Q CA -0.476 55.252 55.803 -0.124 0.000 0.932 49 Q CB 1.295 30.004 28.738 -0.048 0.000 1.221 49 Q HN 0.297 nan 8.270 nan 0.000 0.434 50 V N 5.248 124.893 119.914 -0.449 0.000 2.378 50 V HA 0.371 4.492 4.120 0.002 0.000 0.288 50 V C -0.692 175.075 176.094 -0.545 0.000 1.016 50 V CA -0.885 61.023 62.300 -0.654 0.000 0.840 50 V CB 1.756 32.758 31.823 -1.367 0.000 0.994 50 V HN 0.676 nan 8.190 nan 0.000 0.431 51 V N 6.517 126.243 119.914 -0.313 0.000 2.353 51 V HA 0.303 4.424 4.120 0.002 0.000 0.264 51 V C -0.071 175.893 176.094 -0.218 0.000 1.049 51 V CA -0.341 61.812 62.300 -0.245 0.000 0.896 51 V CB 1.231 32.957 31.823 -0.162 0.000 1.025 51 V HN 0.651 nan 8.190 nan 0.000 0.475 52 L N 7.624 128.734 121.223 -0.188 0.000 2.265 52 L HA 0.523 4.864 4.340 0.002 0.000 0.288 52 L C -0.383 176.430 176.870 -0.095 0.000 1.058 52 L CA 0.387 55.172 54.840 -0.091 0.000 0.809 52 L CB 0.689 42.786 42.059 0.063 0.000 1.179 52 L HN 0.478 nan 8.230 nan 0.000 0.429 53 L N 4.953 126.111 121.223 -0.108 0.000 2.322 53 L HA 0.774 5.116 4.340 0.002 0.000 0.279 53 L C 0.028 176.867 176.870 -0.052 0.000 1.036 53 L CA -0.435 54.360 54.840 -0.075 0.000 0.807 53 L CB 1.677 43.703 42.059 -0.054 0.000 1.226 53 L HN 0.807 nan 8.230 nan 0.000 0.433 54 S N 0.446 116.150 115.700 0.006 0.000 2.596 54 S HA 0.928 5.399 4.470 0.002 0.000 0.270 54 S C -0.401 174.253 174.600 0.089 0.000 1.155 54 S CA -0.278 57.950 58.200 0.047 0.000 0.827 54 S CB 1.947 65.172 63.200 0.042 0.000 1.130 54 S HN 1.315 nan 8.310 nan 0.000 0.467 55 G N 0.683 109.561 108.800 0.129 0.000 2.690 55 G HA2 0.028 3.990 3.960 0.002 0.000 0.686 55 G HA3 0.028 3.990 3.960 0.002 0.000 0.686 55 G C 0.494 175.514 174.900 0.200 0.000 1.277 55 G CA 0.122 45.311 45.100 0.147 0.000 0.799 55 G HN 1.644 nan 8.290 nan 0.000 0.613 56 S N -0.500 115.332 115.700 0.221 0.000 2.353 56 S HA -0.226 4.245 4.470 0.002 0.000 0.222 56 S C 1.948 176.663 174.600 0.190 0.000 1.035 56 S CA 2.476 60.848 58.200 0.287 0.000 1.025 56 S CB -0.413 62.959 63.200 0.286 0.000 0.902 56 S HN 1.256 nan 8.310 nan 0.000 0.440 57 H N 0.876 119.991 119.070 0.074 0.000 2.290 57 H HA 0.046 4.603 4.556 0.002 0.000 0.298 57 H C 2.145 177.485 175.328 0.020 0.000 1.087 57 H CA 2.154 58.211 56.048 0.014 0.000 1.291 57 H CB -0.757 29.014 29.762 0.014 0.000 1.369 57 H HN 0.404 nan 8.280 nan 0.000 0.492 58 A N 0.349 123.214 122.820 0.076 0.000 1.898 58 A HA -0.185 4.136 4.320 0.002 0.000 0.216 58 A C 2.240 179.880 177.584 0.094 0.000 1.181 58 A CA 1.641 53.710 52.037 0.053 0.000 0.620 58 A CB -0.411 18.638 19.000 0.081 0.000 0.819 58 A HN 0.539 nan 8.150 nan 0.000 0.442 59 N N -0.215 118.561 118.700 0.127 0.000 2.188 59 N HA -0.149 4.592 4.740 0.002 0.000 0.184 59 N C 1.684 177.320 175.510 0.211 0.000 1.018 59 N CA 1.460 54.650 53.050 0.233 0.000 0.858 59 N CB -0.395 38.379 38.487 0.480 0.000 0.989 59 N HN 0.759 nan 8.380 nan 0.000 0.426 60 E N -0.230 119.880 120.200 -0.151 0.000 2.077 60 E HA -0.191 4.160 4.350 0.002 0.000 0.193 60 E C 1.764 178.112 176.600 -0.421 0.000 0.989 60 E CA 0.702 56.625 56.400 -0.796 0.000 0.800 60 E CB -0.167 28.780 29.700 -1.254 0.000 0.746 60 E HN 0.313 nan 8.360 nan 0.000 0.452 61 F N 0.610 120.338 119.950 -0.370 0.000 2.095 61 F HA -0.232 4.297 4.527 0.002 0.000 0.298 61 F C 1.886 177.566 175.800 -0.199 0.000 1.104 61 F CA 1.741 59.569 58.000 -0.287 0.000 1.232 61 F CB -0.698 38.144 39.000 -0.264 0.000 0.987 61 F HN 0.116 nan 8.300 nan 0.000 0.475 62 F N 0.264 119.941 119.950 -0.455 0.000 2.046 62 F HA -0.239 4.289 4.527 0.002 0.000 0.297 62 F C 1.936 177.444 175.800 -0.486 0.000 1.123 62 F CA 2.041 59.683 58.000 -0.597 0.000 1.199 62 F CB -0.903 37.755 39.000 -0.569 0.000 0.972 62 F HN -0.029 nan 8.300 nan 0.000 0.474 63 F N 0.221 120.234 119.950 0.105 0.000 2.502 63 F HA 0.034 4.562 4.527 0.002 0.000 0.298 63 F C 2.213 177.985 175.800 -0.046 0.000 1.111 63 F CA 0.934 59.045 58.000 0.186 0.000 1.445 63 F CB -0.580 38.709 39.000 0.482 0.000 1.081 63 F HN -0.099 nan 8.300 nan 0.000 0.558 64 R N -0.194 120.242 120.500 -0.107 0.000 2.334 64 R HA 0.342 4.683 4.340 0.002 0.000 0.216 64 R C 0.596 176.738 176.300 -0.264 0.000 0.905 64 R CA 0.084 56.085 56.100 -0.166 0.000 1.064 64 R CB 0.091 30.271 30.300 -0.200 0.000 1.046 64 R HN 0.068 nan 8.270 nan 0.000 0.508 65 A N 1.278 123.849 122.820 -0.415 0.000 2.454 65 A HA 0.424 4.745 4.320 0.002 0.000 0.260 65 A C 0.531 177.972 177.584 -0.239 0.000 1.106 65 A CA -0.107 51.642 52.037 -0.480 0.000 0.780 65 A CB 0.392 18.885 19.000 -0.845 0.000 1.044 65 A HN 0.276 nan 8.150 nan 0.000 0.498 66 G N 1.158 109.848 108.800 -0.184 0.000 2.569 66 G HA2 0.293 4.254 3.960 0.002 0.000 0.249 66 G HA3 0.293 4.254 3.960 0.002 0.000 0.249 66 G C 0.422 175.283 174.900 -0.066 0.000 1.216 66 G CA 0.138 45.186 45.100 -0.088 0.000 0.845 66 G HN 0.778 nan 8.290 nan 0.000 0.568 67 D N -0.366 120.033 120.400 -0.001 0.000 2.354 67 D HA -0.084 4.557 4.640 0.002 0.000 0.216 67 D C 1.496 177.785 176.300 -0.018 0.000 0.970 67 D CA 0.860 54.854 54.000 -0.010 0.000 0.905 67 D CB 0.236 41.054 40.800 0.030 0.000 0.903 67 D HN 0.348 nan 8.370 nan 0.000 0.508 68 D N -0.539 119.856 120.400 -0.007 0.000 2.333 68 D HA -0.047 4.594 4.640 0.002 0.000 0.208 68 D C 0.991 177.326 176.300 0.058 0.000 0.984 68 D CA 0.516 54.529 54.000 0.022 0.000 0.873 68 D CB 0.268 41.085 40.800 0.028 0.000 0.935 68 D HN 0.330 nan 8.370 nan 0.000 0.521 69 D N -0.182 120.229 120.400 0.018 0.000 2.431 69 D HA 0.119 4.761 4.640 0.002 0.000 0.235 69 D C 0.655 176.927 176.300 -0.047 0.000 0.980 69 D CA 0.284 54.338 54.000 0.091 0.000 0.912 69 D CB 1.366 42.088 40.800 -0.130 0.000 1.056 69 D HN 0.120 nan 8.370 nan 0.000 0.494 70 L N 1.980 123.079 121.223 -0.205 0.000 2.353 70 L HA 0.294 4.636 4.340 0.002 0.000 0.270 70 L C -0.650 176.107 176.870 -0.188 0.000 1.003 70 L CA -0.742 53.953 54.840 -0.242 0.000 0.862 70 L CB 1.947 43.724 42.059 -0.470 0.000 1.221 70 L HN -0.227 nan 8.230 nan 0.000 0.430 71 D N 1.636 121.974 120.400 -0.103 0.000 2.256 71 D HA 0.166 4.807 4.640 0.002 0.000 0.250 71 D C 0.655 176.889 176.300 -0.112 0.000 1.093 71 D CA -0.036 53.915 54.000 -0.080 0.000 0.882 71 D CB 1.662 42.445 40.800 -0.029 0.000 1.185 71 D HN 0.463 nan 8.370 nan 0.000 0.437 72 Q N 2.156 121.900 119.800 -0.093 0.000 2.354 72 Q HA 0.106 4.448 4.340 0.002 0.000 0.203 72 Q C 1.830 177.799 176.000 -0.052 0.000 0.933 72 Q CA 0.415 56.163 55.803 -0.092 0.000 0.901 72 Q CB 0.195 28.930 28.738 -0.005 0.000 1.007 72 Q HN 0.595 nan 8.270 nan 0.000 0.495 73 A N 2.690 125.498 122.820 -0.019 0.000 1.883 73 A HA -0.298 4.023 4.320 0.002 0.000 0.222 73 A C 1.656 179.222 177.584 -0.029 0.000 1.339 73 A CA 2.071 54.108 52.037 -0.000 0.000 0.692 73 A CB -0.429 18.573 19.000 0.004 0.000 0.845 73 A HN 0.251 nan 8.150 nan 0.000 0.467 74 K N -0.724 119.645 120.400 -0.051 0.000 2.493 74 K HA 0.489 4.810 4.320 0.002 0.000 0.207 74 K C 1.301 177.842 176.600 -0.098 0.000 1.033 74 K CA 0.387 56.633 56.287 -0.068 0.000 1.161 74 K CB 0.297 32.775 32.500 -0.037 0.000 0.873 74 K HN 0.446 nan 8.250 nan 0.000 0.491 75 A N 0.380 123.096 122.820 -0.174 0.000 2.067 75 A HA -0.044 4.278 4.320 0.002 0.000 0.217 75 A C 0.180 177.559 177.584 -0.341 0.000 1.156 75 A CA 0.856 52.724 52.037 -0.281 0.000 0.683 75 A CB -0.118 18.583 19.000 -0.498 0.000 0.808 75 A HN 0.272 nan 8.150 nan 0.000 0.455 76 Y N -0.328 119.872 120.300 -0.167 0.000 2.562 76 Y HA 0.281 4.832 4.550 0.002 0.000 0.363 76 Y C -1.760 173.630 175.900 -0.850 0.000 0.991 76 Y CA -2.825 54.924 58.100 -0.586 0.000 1.121 76 Y CB 0.585 38.599 38.460 -0.743 0.000 1.159 76 Y HN 0.201 nan 8.280 nan 0.000 0.651 77 P HA -0.219 nan 4.420 nan 0.000 0.223 77 P C 1.233 178.239 177.300 -0.490 0.000 1.144 77 P CA 1.394 64.224 63.100 -0.450 0.000 0.783 77 P CB -0.135 31.335 31.700 -0.384 0.000 0.771 78 F N -2.463 117.250 119.950 -0.395 0.000 2.502 78 F HA 0.095 4.623 4.527 0.002 0.000 0.298 78 F C 1.926 177.431 175.800 -0.492 0.000 1.111 78 F CA 0.462 58.213 58.000 -0.414 0.000 1.445 78 F CB -1.386 37.458 39.000 -0.260 0.000 1.081 78 F HN -0.278 nan 8.300 nan 0.000 0.558 79 M N 0.618 119.678 119.600 -0.901 0.000 2.435 79 M HA 0.003 4.484 4.480 0.002 0.000 0.265 79 M C 1.922 177.685 176.300 -0.896 0.000 1.104 79 M CA 0.985 55.667 55.300 -1.030 0.000 1.140 79 M CB -1.571 30.298 32.600 -1.217 0.000 1.372 79 M HN 0.166 nan 8.290 nan 0.000 0.456 80 T N 1.495 115.697 114.554 -0.588 0.000 2.665 80 T HA -0.098 4.253 4.350 0.002 0.000 0.268 80 T C -0.780 173.719 174.700 -0.336 0.000 1.035 80 T CA 1.451 63.317 62.100 -0.389 0.000 1.151 80 T CB -1.455 67.268 68.868 -0.242 0.000 0.862 80 T HN 0.226 nan 8.240 nan 0.000 0.438 81 P HA 0.150 nan 4.420 nan 0.000 0.226 81 P C 1.154 178.289 177.300 -0.275 0.000 1.153 81 P CA 0.657 63.591 63.100 -0.275 0.000 0.777 81 P CB -0.135 31.260 31.700 -0.509 0.000 0.794 82 I N -2.452 117.864 120.570 -0.424 0.000 2.385 82 I HA -0.115 4.056 4.170 0.002 0.000 0.244 82 I C 1.739 177.697 176.117 -0.265 0.000 1.089 82 I CA 1.030 62.081 61.300 -0.414 0.000 1.410 82 I CB -0.452 37.145 38.000 -0.671 0.000 1.117 82 I HN -0.166 nan 8.210 nan 0.000 0.429 83 F N 1.541 121.244 119.950 -0.412 0.000 2.325 83 F HA 0.208 4.736 4.527 0.002 0.000 0.299 83 F C 1.340 176.904 175.800 -0.394 0.000 1.090 83 F CA 0.574 58.266 58.000 -0.514 0.000 1.392 83 F CB -1.093 37.269 39.000 -1.063 0.000 1.053 83 F HN 0.132 nan 8.300 nan 0.000 0.521 84 G N 0.465 109.184 108.800 -0.136 0.000 3.226 84 G HA2 -0.102 3.859 3.960 0.002 0.000 0.685 84 G HA3 -0.102 3.859 3.960 0.002 0.000 0.685 84 G C 0.343 175.211 174.900 -0.054 0.000 1.207 84 G CA -0.592 44.473 45.100 -0.059 0.000 0.877 84 G HN -0.040 nan 8.290 nan 0.000 0.585 85 E N 1.289 121.480 120.200 -0.016 0.000 2.012 85 E HA -0.076 4.275 4.350 0.002 0.000 0.197 85 E C 2.224 178.839 176.600 0.026 0.000 1.007 85 E CA 1.503 57.902 56.400 -0.001 0.000 0.816 85 E CB -0.428 29.273 29.700 0.002 0.000 0.762 85 E HN 1.177 nan 8.360 nan 0.000 0.451 86 G N 1.654 110.475 108.800 0.035 0.000 2.843 86 G HA2 0.332 4.293 3.960 0.002 0.000 0.275 86 G HA3 0.332 4.293 3.960 0.002 0.000 0.275 86 G C -0.056 174.908 174.900 0.107 0.000 0.709 86 G CA 0.647 45.781 45.100 0.057 0.000 2.089 86 G HN 0.227 nan 8.290 nan 0.000 0.571 87 V N 0.846 120.848 119.914 0.147 0.000 3.078 87 V HA 0.633 4.754 4.120 0.002 0.000 0.311 87 V C 0.214 176.476 176.094 0.279 0.000 1.138 87 V CA -0.798 61.678 62.300 0.294 0.000 1.007 87 V CB 2.425 34.508 31.823 0.434 0.000 1.045 87 V HN 0.125 nan 8.190 nan 0.000 0.432 88 V N 2.932 123.001 119.914 0.259 0.000 2.894 88 V HA 0.198 4.319 4.120 0.002 0.000 0.373 88 V C 0.240 176.386 176.094 0.087 0.000 1.286 88 V CA 0.072 62.455 62.300 0.137 0.000 1.331 88 V CB -0.802 31.070 31.823 0.081 0.000 1.415 88 V HN 0.722 nan 8.190 nan 0.000 0.585 89 F N 0.731 120.683 119.950 0.003 0.000 2.818 89 F HA 0.187 4.715 4.527 0.002 0.000 0.303 89 F C 1.446 177.248 175.800 0.004 0.000 1.250 89 F CA -0.073 57.917 58.000 -0.017 0.000 1.409 89 F CB -0.432 38.556 39.000 -0.020 0.000 1.183 89 F HN 0.291 nan 8.300 nan 0.000 0.534 90 D N 0.352 120.826 120.400 0.123 0.000 2.340 90 D HA 0.086 4.727 4.640 0.002 0.000 0.220 90 D C 1.114 177.446 176.300 0.053 0.000 1.039 90 D CA 0.180 54.231 54.000 0.085 0.000 0.866 90 D CB 0.240 41.078 40.800 0.063 0.000 0.913 90 D HN 0.217 nan 8.370 nan 0.000 0.523 91 A N 1.496 124.335 122.820 0.031 0.000 2.454 91 A HA 0.280 4.601 4.320 0.002 0.000 0.260 91 A C 0.873 178.479 177.584 0.036 0.000 1.106 91 A CA -0.432 51.611 52.037 0.011 0.000 0.780 91 A CB 0.221 19.200 19.000 -0.035 0.000 1.044 91 A HN 0.147 nan 8.150 nan 0.000 0.498 92 S N 3.979 119.699 115.700 0.034 0.000 2.561 92 S HA 0.072 4.543 4.470 0.002 0.000 0.294 92 S C -1.120 173.513 174.600 0.056 0.000 1.294 92 S CA -0.049 58.177 58.200 0.045 0.000 1.055 92 S CB 0.151 63.372 63.200 0.036 0.000 0.819 92 S HN 0.638 nan 8.310 nan 0.000 0.503 93 P HA -0.178 nan 4.420 nan 0.000 0.220 93 P C 1.037 178.390 177.300 0.089 0.000 1.144 93 P CA 1.487 64.645 63.100 0.097 0.000 0.800 93 P CB 0.163 31.933 31.700 0.116 0.000 0.772 94 E N -0.154 120.091 120.200 0.074 0.000 2.112 94 E HA -0.097 4.255 4.350 0.002 0.000 0.190 94 E C 2.339 178.962 176.600 0.037 0.000 0.979 94 E CA 0.603 57.039 56.400 0.060 0.000 0.814 94 E CB -0.536 29.192 29.700 0.047 0.000 0.762 94 E HN -0.130 nan 8.360 nan 0.000 0.460 95 R N 0.460 120.977 120.500 0.029 0.000 2.075 95 R HA -0.002 4.339 4.340 0.002 0.000 0.232 95 R C 2.216 178.520 176.300 0.007 0.000 1.126 95 R CA 1.312 57.420 56.100 0.013 0.000 0.963 95 R CB -0.202 30.102 30.300 0.007 0.000 0.858 95 R HN 0.176 nan 8.270 nan 0.000 0.435 96 R N 0.450 120.955 120.500 0.009 0.000 2.080 96 R HA -0.126 4.215 4.340 0.002 0.000 0.236 96 R C 2.381 178.691 176.300 0.016 0.000 1.137 96 R CA 1.841 57.936 56.100 -0.008 0.000 0.943 96 R CB -0.248 30.056 30.300 0.006 0.000 0.846 96 R HN 0.164 nan 8.270 nan 0.000 0.431 97 K N 0.544 120.970 120.400 0.044 0.000 2.074 97 K HA -0.237 4.084 4.320 0.002 0.000 0.209 97 K C 2.123 178.760 176.600 0.062 0.000 1.048 97 K CA 1.681 58.004 56.287 0.060 0.000 0.926 97 K CB -0.122 32.421 32.500 0.070 0.000 0.713 97 K HN 0.272 nan 8.250 nan 0.000 0.444 98 E N 0.768 120.992 120.200 0.041 0.000 2.051 98 E HA -0.203 4.148 4.350 0.002 0.000 0.192 98 E C 2.023 178.663 176.600 0.066 0.000 0.991 98 E CA 1.323 57.749 56.400 0.043 0.000 0.799 98 E CB 0.047 29.757 29.700 0.017 0.000 0.748 98 E HN 0.252 nan 8.360 nan 0.000 0.449 99 M N 0.077 119.694 119.600 0.030 0.000 2.086 99 M HA -0.154 4.327 4.480 0.002 0.000 0.261 99 M C 2.472 178.779 176.300 0.012 0.000 1.067 99 M CA 0.893 56.200 55.300 0.011 0.000 1.116 99 M CB -0.305 32.278 32.600 -0.028 0.000 1.348 99 M HN 0.213 nan 8.290 nan 0.000 0.407 100 L N -0.053 121.176 121.223 0.010 0.000 2.012 100 L HA -0.232 4.110 4.340 0.002 0.000 0.210 100 L C 2.449 179.320 176.870 0.002 0.000 1.073 100 L CA 2.237 57.072 54.840 -0.010 0.000 0.748 100 L CB -0.957 41.096 42.059 -0.010 0.000 0.891 100 L HN 0.305 nan 8.230 nan 0.000 0.431 101 H N -0.221 118.834 119.070 -0.025 0.000 2.267 101 H HA -0.175 4.382 4.556 0.002 0.000 0.297 101 H C 2.005 177.330 175.328 -0.005 0.000 1.080 101 H CA 2.410 58.450 56.048 -0.013 0.000 1.278 101 H CB -0.099 29.661 29.762 -0.004 0.000 1.365 101 H HN 0.412 nan 8.280 nan 0.000 0.489 102 N N 0.225 118.975 118.700 0.083 0.000 2.289 102 N HA -0.122 4.619 4.740 0.002 0.000 0.184 102 N C 1.815 177.303 175.510 -0.037 0.000 1.016 102 N CA 1.126 54.194 53.050 0.031 0.000 0.872 102 N CB -0.336 38.198 38.487 0.078 0.000 0.973 102 N HN 0.554 nan 8.380 nan 0.000 0.433 103 A N 0.045 122.842 122.820 -0.038 0.000 1.935 103 A HA 0.403 4.724 4.320 0.002 0.000 0.214 103 A C 1.877 179.434 177.584 -0.046 0.000 1.178 103 A CA 1.456 53.471 52.037 -0.038 0.000 0.640 103 A CB 0.079 19.058 19.000 -0.035 0.000 0.825 103 A HN 0.301 nan 8.150 nan 0.000 0.447 104 A N -1.719 121.057 122.820 -0.074 0.000 2.606 104 A HA 0.488 4.809 4.320 0.002 0.000 0.230 104 A C 0.957 178.539 177.584 -0.004 0.000 1.279 104 A CA -0.059 51.966 52.037 -0.021 0.000 1.010 104 A CB 0.218 19.155 19.000 -0.105 0.000 1.271 104 A HN 0.258 nan 8.150 nan 0.000 0.584 105 L N 0.717 121.830 121.223 -0.182 0.000 2.818 105 L HA 0.300 4.641 4.340 0.002 0.000 0.243 105 L C 0.315 176.949 176.870 -0.392 0.000 1.185 105 L CA -0.299 54.416 54.840 -0.208 0.000 0.988 105 L CB -0.006 41.953 42.059 -0.166 0.000 1.292 105 L HN 0.186 nan 8.230 nan 0.000 0.519 106 R N 0.269 120.553 120.500 -0.360 0.000 2.590 106 R HA 0.133 4.474 4.340 0.002 0.000 0.274 106 R C 1.482 177.732 176.300 -0.083 0.000 1.061 106 R CA 0.392 56.337 56.100 -0.258 0.000 1.081 106 R CB 0.812 31.023 30.300 -0.149 0.000 0.984 106 R HN 0.160 nan 8.270 nan 0.000 0.448 107 G N 2.452 111.242 108.800 -0.016 0.000 2.476 107 G HA2 -0.354 3.607 3.960 0.002 0.000 0.218 107 G HA3 -0.354 3.607 3.960 0.002 0.000 0.218 107 G C 1.039 175.923 174.900 -0.026 0.000 1.164 107 G CA 1.106 46.207 45.100 0.003 0.000 0.768 107 G HN 0.855 nan 8.290 nan 0.000 0.560 108 E N 0.027 120.205 120.200 -0.037 0.000 2.401 108 E HA -0.136 4.215 4.350 0.002 0.000 0.199 108 E C 2.046 178.591 176.600 -0.092 0.000 1.023 108 E CA 0.935 57.304 56.400 -0.051 0.000 0.859 108 E CB -0.225 29.451 29.700 -0.040 0.000 0.780 108 E HN 0.583 nan 8.360 nan 0.000 0.523 109 Q N -0.490 119.233 119.800 -0.128 0.000 2.402 109 Q HA 0.100 4.441 4.340 0.002 0.000 0.206 109 Q C 1.918 177.700 176.000 -0.364 0.000 0.919 109 Q CA 0.137 55.772 55.803 -0.280 0.000 0.923 109 Q CB 0.164 28.719 28.738 -0.306 0.000 1.048 109 Q HN 0.307 nan 8.270 nan 0.000 0.515 110 M N 0.930 120.464 119.600 -0.111 0.000 2.082 110 M HA -0.222 4.260 4.480 0.002 0.000 0.258 110 M C 2.051 178.338 176.300 -0.022 0.000 1.069 110 M CA 1.668 56.973 55.300 0.008 0.000 1.102 110 M CB -0.822 31.797 32.600 0.032 0.000 1.336 110 M HN 0.112 nan 8.290 nan 0.000 0.404 111 K N -0.173 120.195 120.400 -0.054 0.000 2.063 111 K HA -0.131 4.190 4.320 0.002 0.000 0.208 111 K C 2.016 178.602 176.600 -0.024 0.000 1.048 111 K CA 1.655 57.924 56.287 -0.030 0.000 0.928 111 K CB -0.382 32.102 32.500 -0.026 0.000 0.713 111 K HN 0.409 nan 8.250 nan 0.000 0.442 112 G N 0.013 108.763 108.800 -0.083 0.000 2.422 112 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 112 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 112 G C 1.142 176.057 174.900 0.025 0.000 1.146 112 G CA 0.713 45.775 45.100 -0.064 0.000 0.769 112 G HN 0.327 nan 8.290 nan 0.000 0.547 113 H N 0.882 119.982 119.070 0.049 0.000 2.357 113 H HA 0.097 4.654 4.556 0.002 0.000 0.301 113 H C 2.897 178.232 175.328 0.011 0.000 1.082 113 H CA 0.966 57.061 56.048 0.078 0.000 1.342 113 H CB -0.682 29.193 29.762 0.187 0.000 1.389 113 H HN 0.364 nan 8.280 nan 0.000 0.511 114 A N 1.096 123.979 122.820 0.105 0.000 1.908 114 A HA -0.115 4.206 4.320 0.002 0.000 0.218 114 A C 2.679 180.290 177.584 0.044 0.000 1.181 114 A CA 1.919 53.977 52.037 0.034 0.000 0.627 114 A CB -0.856 18.159 19.000 0.026 0.000 0.818 114 A HN 0.440 nan 8.150 nan 0.000 0.445 115 A N -1.165 121.686 122.820 0.053 0.000 1.898 115 A HA -0.055 4.266 4.320 0.002 0.000 0.216 115 A C 2.305 179.911 177.584 0.038 0.000 1.181 115 A CA 2.227 54.290 52.037 0.042 0.000 0.620 115 A CB -1.200 17.822 19.000 0.036 0.000 0.819 115 A HN 0.427 nan 8.150 nan 0.000 0.442 116 T N 0.401 114.993 114.554 0.062 0.000 2.708 116 T HA -0.105 4.246 4.350 0.002 0.000 0.266 116 T C 1.809 176.530 174.700 0.034 0.000 1.037 116 T CA 1.578 63.714 62.100 0.060 0.000 1.146 116 T CB -0.414 68.524 68.868 0.117 0.000 0.865 116 T HN 0.416 nan 8.240 nan 0.000 0.435 117 I N 0.951 121.542 120.570 0.035 0.000 2.208 117 I HA -0.190 3.981 4.170 0.002 0.000 0.245 117 I C 2.775 178.883 176.117 -0.015 0.000 1.097 117 I CA 1.466 62.767 61.300 0.001 0.000 1.363 117 I CB -0.388 37.590 38.000 -0.036 0.000 1.051 117 I HN 0.383 nan 8.210 nan 0.000 0.413 118 E N 1.148 121.344 120.200 -0.007 0.000 2.058 118 E HA -0.336 4.015 4.350 0.002 0.000 0.194 118 E C 1.789 178.370 176.600 -0.032 0.000 0.997 118 E CA 2.093 58.483 56.400 -0.017 0.000 0.801 118 E CB -0.097 29.604 29.700 0.003 0.000 0.746 118 E HN 0.438 nan 8.360 nan 0.000 0.450 119 D N -0.217 120.169 120.400 -0.023 0.000 2.104 119 D HA -0.204 4.437 4.640 0.002 0.000 0.194 119 D C 2.055 178.321 176.300 -0.057 0.000 0.994 119 D CA 1.356 55.334 54.000 -0.037 0.000 0.830 119 D CB -0.039 40.746 40.800 -0.026 0.000 0.959 119 D HN 0.137 nan 8.370 nan 0.000 0.452 120 Q N -0.054 119.718 119.800 -0.047 0.000 2.124 120 Q HA -0.079 4.263 4.340 0.002 0.000 0.202 120 Q C 2.494 178.447 176.000 -0.079 0.000 0.977 120 Q CA 0.647 56.417 55.803 -0.056 0.000 0.850 120 Q CB -0.524 28.208 28.738 -0.010 0.000 0.901 120 Q HN 0.324 nan 8.270 nan 0.000 0.429 121 V N 0.964 120.829 119.914 -0.083 0.000 2.307 121 V HA -0.220 3.901 4.120 0.002 0.000 0.245 121 V C 2.373 178.375 176.094 -0.153 0.000 1.045 121 V CA 1.625 63.856 62.300 -0.115 0.000 1.024 121 V CB -0.455 31.311 31.823 -0.096 0.000 0.651 121 V HN 0.312 nan 8.190 nan 0.000 0.449 122 R N -0.201 120.224 120.500 -0.125 0.000 2.105 122 R HA -0.137 4.205 4.340 0.002 0.000 0.239 122 R C 2.530 178.743 176.300 -0.146 0.000 1.135 122 R CA 1.410 57.430 56.100 -0.134 0.000 0.967 122 R CB -0.356 29.891 30.300 -0.088 0.000 0.861 122 R HN 0.478 nan 8.270 nan 0.000 0.442 123 R N -0.135 120.289 120.500 -0.127 0.000 2.081 123 R HA -0.025 4.316 4.340 0.002 0.000 0.235 123 R C 2.316 178.533 176.300 -0.137 0.000 1.131 123 R CA 1.169 57.193 56.100 -0.127 0.000 0.960 123 R CB -0.118 30.099 30.300 -0.139 0.000 0.856 123 R HN 0.139 nan 8.270 nan 0.000 0.436 124 M N 0.584 120.096 119.600 -0.147 0.000 2.159 124 M HA -0.098 4.383 4.480 0.002 0.000 0.263 124 M C 2.145 178.302 176.300 -0.239 0.000 1.063 124 M CA 1.464 56.695 55.300 -0.115 0.000 1.110 124 M CB -0.376 32.142 32.600 -0.137 0.000 1.374 124 M HN 0.219 nan 8.290 nan 0.000 0.411 125 I N -3.319 116.939 120.570 -0.521 0.000 3.875 125 I HA 0.262 4.434 4.170 0.002 0.000 0.329 125 I C 1.931 177.752 176.117 -0.494 0.000 1.295 125 I CA 0.113 60.740 61.300 -1.122 0.000 1.129 125 I CB -0.544 36.518 38.000 -1.564 0.000 1.008 125 I HN -0.042 nan 8.210 nan 0.000 0.413 126 A N 1.995 124.677 122.820 -0.231 0.000 1.917 126 A HA -0.215 4.106 4.320 0.002 0.000 0.219 126 A C 1.597 179.184 177.584 0.005 0.000 1.182 126 A CA 2.181 54.167 52.037 -0.085 0.000 0.633 126 A CB -0.512 18.450 19.000 -0.063 0.000 0.819 126 A HN 0.583 nan 8.150 nan 0.000 0.448 127 D N -2.365 118.064 120.400 0.049 0.000 2.427 127 D HA 0.044 4.685 4.640 0.002 0.000 0.224 127 D C 0.728 177.183 176.300 0.258 0.000 1.157 127 D CA -0.239 53.840 54.000 0.131 0.000 0.828 127 D CB -0.166 40.701 40.800 0.112 0.000 0.974 127 D HN 0.603 nan 8.370 nan 0.000 0.498 128 W N 2.069 123.338 121.300 -0.052 0.000 2.388 128 W HA 0.070 4.731 4.660 0.002 0.000 0.294 128 W C 1.792 178.402 176.519 0.151 0.000 1.212 128 W CA 1.355 58.636 57.345 -0.106 0.000 1.271 128 W CB -0.496 28.574 29.460 -0.650 0.000 1.126 128 W HN 0.142 nan 8.180 nan 0.000 0.535 129 G N -0.064 108.969 108.800 0.388 0.000 2.593 129 G HA2 -0.406 3.555 3.960 0.002 0.000 0.237 129 G HA3 -0.406 3.555 3.960 0.002 0.000 0.237 129 G C 0.615 175.755 174.900 0.401 0.000 1.312 129 G CA 0.394 45.678 45.100 0.306 0.000 0.896 129 G HN 0.150 nan 8.290 nan 0.000 0.574 130 E N -0.046 120.303 120.200 0.248 0.000 2.072 130 E HA 0.420 4.772 4.350 0.002 0.000 0.191 130 E C 1.336 178.083 176.600 0.244 0.000 0.985 130 E CA 2.451 58.972 56.400 0.200 0.000 0.801 130 E CB -0.126 29.622 29.700 0.080 0.000 0.750 130 E HN 1.718 nan 8.360 nan 0.000 0.452 131 A N -2.207 120.693 122.820 0.133 0.000 2.601 131 A HA 0.758 5.080 4.320 0.002 0.000 0.291 131 A C -0.021 177.220 177.584 -0.571 0.000 1.075 131 A CA -0.348 51.590 52.037 -0.166 0.000 0.671 131 A CB 1.163 20.062 19.000 -0.168 0.000 1.277 131 A HN 0.312 nan 8.150 nan 0.000 0.417 132 G N -0.646 107.372 108.800 -1.305 0.000 2.399 132 G HA2 0.525 4.486 3.960 0.002 0.000 0.256 132 G HA3 0.525 4.486 3.960 0.002 0.000 0.256 132 G C -1.451 172.702 174.900 -1.244 0.000 1.236 132 G CA 0.308 44.718 45.100 -1.149 0.000 0.914 132 G HN 1.126 nan 8.290 nan 0.000 0.482 133 E N -0.853 118.910 120.200 -0.728 0.000 2.366 133 E HA 0.627 4.978 4.350 0.002 0.000 0.278 133 E C -1.104 175.378 176.600 -0.196 0.000 0.923 133 E CA -0.934 55.234 56.400 -0.387 0.000 0.761 133 E CB 2.314 31.865 29.700 -0.249 0.000 1.231 133 E HN 0.947 nan 8.360 nan 0.000 0.443 134 I N -0.620 119.864 120.570 -0.143 0.000 3.074 134 I HA 0.587 4.759 4.170 0.002 0.000 0.310 134 I C -1.065 175.026 176.117 -0.043 0.000 1.153 134 I CA -0.960 60.269 61.300 -0.119 0.000 0.993 134 I CB 2.204 40.047 38.000 -0.261 0.000 1.237 134 I HN 0.381 nan 8.210 nan 0.000 0.443 135 D N 3.199 123.602 120.400 0.004 0.000 2.280 135 D HA 0.340 4.981 4.640 0.002 0.000 0.236 135 D C 0.886 177.230 176.300 0.074 0.000 1.082 135 D CA -0.428 53.593 54.000 0.036 0.000 0.834 135 D CB 1.955 42.772 40.800 0.027 0.000 1.100 135 D HN 0.726 nan 8.370 nan 0.000 0.486 136 L N 3.434 124.711 121.223 0.090 0.000 2.013 136 L HA -0.236 4.106 4.340 0.002 0.000 0.212 136 L C 2.383 179.382 176.870 0.215 0.000 1.073 136 L CA 0.968 55.910 54.840 0.170 0.000 0.753 136 L CB -0.414 41.726 42.059 0.135 0.000 0.890 136 L HN 0.479 nan 8.230 nan 0.000 0.432 137 L N -0.033 121.261 121.223 0.117 0.000 2.017 137 L HA -0.223 4.118 4.340 0.002 0.000 0.208 137 L C 2.136 179.049 176.870 0.072 0.000 1.073 137 L CA 1.933 56.829 54.840 0.094 0.000 0.745 137 L CB -0.773 41.314 42.059 0.046 0.000 0.894 137 L HN 0.203 nan 8.230 nan 0.000 0.432 138 D N -0.935 119.495 120.400 0.049 0.000 2.104 138 D HA -0.248 4.393 4.640 0.002 0.000 0.194 138 D C 2.017 178.345 176.300 0.047 0.000 0.994 138 D CA 1.652 55.666 54.000 0.023 0.000 0.830 138 D CB -0.371 40.448 40.800 0.031 0.000 0.959 138 D HN 0.394 nan 8.370 nan 0.000 0.452 139 F N 0.609 120.513 119.950 -0.076 0.000 2.060 139 F HA -0.155 4.373 4.527 0.002 0.000 0.295 139 F C 2.102 177.782 175.800 -0.200 0.000 1.120 139 F CA 1.239 59.139 58.000 -0.166 0.000 1.205 139 F CB -0.507 38.314 39.000 -0.298 0.000 0.986 139 F HN -0.188 nan 8.300 nan 0.000 0.470 140 F N 0.494 120.409 119.950 -0.059 0.000 2.293 140 F HA -0.004 4.525 4.527 0.002 0.000 0.300 140 F C 2.494 178.174 175.800 -0.201 0.000 1.086 140 F CA 0.934 58.816 58.000 -0.197 0.000 1.375 140 F CB -1.457 37.513 39.000 -0.051 0.000 1.045 140 F HN 0.091 nan 8.300 nan 0.000 0.516 141 A N -0.259 122.585 122.820 0.040 0.000 1.873 141 A HA -0.225 4.096 4.320 0.002 0.000 0.215 141 A C 2.218 179.829 177.584 0.045 0.000 1.186 141 A CA 1.839 53.908 52.037 0.053 0.000 0.616 141 A CB -0.794 18.255 19.000 0.082 0.000 0.823 141 A HN 0.420 nan 8.150 nan 0.000 0.442 142 E N -0.574 119.548 120.200 -0.130 0.000 2.072 142 E HA -0.164 4.187 4.350 0.002 0.000 0.190 142 E C 1.932 178.251 176.600 -0.467 0.000 0.982 142 E CA 1.150 57.367 56.400 -0.305 0.000 0.803 142 E CB -0.211 29.350 29.700 -0.231 0.000 0.755 142 E HN 0.414 nan 8.360 nan 0.000 0.453 143 L N 1.286 122.267 121.223 -0.403 0.000 2.012 143 L HA -0.186 4.155 4.340 0.002 0.000 0.210 143 L C 2.502 179.272 176.870 -0.167 0.000 1.073 143 L CA 2.825 57.465 54.840 -0.333 0.000 0.748 143 L CB -1.134 40.597 42.059 -0.546 0.000 0.891 143 L HN 0.347 nan 8.230 nan 0.000 0.431 144 T N -3.157 111.337 114.554 -0.100 0.000 3.007 144 T HA -0.082 4.269 4.350 0.002 0.000 0.270 144 T C 1.989 176.728 174.700 0.066 0.000 1.107 144 T CA 0.937 63.037 62.100 -0.001 0.000 1.118 144 T CB -0.566 68.265 68.868 -0.062 0.000 0.889 144 T HN 0.254 nan 8.240 nan 0.000 0.506 145 I N 0.502 121.027 120.570 -0.075 0.000 2.252 145 I HA -0.042 4.129 4.170 0.002 0.000 0.245 145 I C 2.158 178.138 176.117 -0.229 0.000 1.102 145 I CA 1.211 62.347 61.300 -0.275 0.000 1.385 145 I CB -0.993 36.713 38.000 -0.490 0.000 1.064 145 I HN 0.226 nan 8.210 nan 0.000 0.414 146 Y N 1.236 121.487 120.300 -0.082 0.000 2.220 146 Y HA -0.147 4.404 4.550 0.002 0.000 0.291 146 Y C 2.928 178.782 175.900 -0.077 0.000 1.129 146 Y CA 1.397 59.430 58.100 -0.111 0.000 1.161 146 Y CB -1.635 36.754 38.460 -0.119 0.000 0.997 146 Y HN 0.283 nan 8.280 nan 0.000 0.522 147 T N -3.185 111.426 114.554 0.094 0.000 2.777 147 T HA -0.143 4.209 4.350 0.002 0.000 0.266 147 T C 2.116 176.866 174.700 0.083 0.000 1.040 147 T CA 1.542 63.690 62.100 0.080 0.000 1.141 147 T CB -0.803 68.105 68.868 0.066 0.000 0.868 147 T HN 0.185 nan 8.240 nan 0.000 0.444 148 S N 2.256 117.990 115.700 0.057 0.000 2.348 148 S HA -0.129 4.342 4.470 0.002 0.000 0.221 148 S C 2.623 177.181 174.600 -0.071 0.000 1.033 148 S CA 1.661 59.862 58.200 0.001 0.000 1.010 148 S CB -0.696 62.503 63.200 -0.002 0.000 0.891 148 S HN 0.874 nan 8.310 nan 0.000 0.442 149 S N 2.534 118.192 115.700 -0.070 0.000 2.368 149 S HA -0.001 4.470 4.470 0.002 0.000 0.225 149 S C 2.083 176.652 174.600 -0.052 0.000 1.030 149 S CA 0.967 59.115 58.200 -0.086 0.000 0.999 149 S CB -0.728 62.406 63.200 -0.110 0.000 0.844 149 S HN 0.505 nan 8.310 nan 0.000 0.459 150 A N 0.708 123.520 122.820 -0.014 0.000 1.902 150 A HA -0.043 4.278 4.320 0.002 0.000 0.217 150 A C 2.490 180.075 177.584 0.002 0.000 1.181 150 A CA 1.545 53.584 52.037 0.003 0.000 0.623 150 A CB -1.403 17.608 19.000 0.018 0.000 0.818 150 A HN 0.710 nan 8.150 nan 0.000 0.443 151 C N -1.035 118.248 119.300 -0.029 0.000 2.522 151 C HA 0.146 4.607 4.460 0.002 0.000 0.280 151 C C 2.575 177.431 174.990 -0.224 0.000 1.303 151 C CA 0.758 59.699 59.018 -0.129 0.000 1.709 151 C CB -1.253 26.350 27.740 -0.228 0.000 2.071 151 C HN 0.604 nan 8.230 nan 0.000 0.492 152 L N -0.079 120.990 121.223 -0.258 0.000 2.270 152 L HA 0.071 4.412 4.340 0.002 0.000 0.210 152 L C 2.050 178.790 176.870 -0.218 0.000 1.104 152 L CA 1.315 55.998 54.840 -0.261 0.000 0.804 152 L CB -0.383 41.510 42.059 -0.278 0.000 0.937 152 L HN 0.360 nan 8.230 nan 0.000 0.450 153 I N -1.278 119.144 120.570 -0.247 0.000 3.136 153 I HA 0.311 4.482 4.170 0.002 0.000 0.262 153 I C 0.814 176.823 176.117 -0.180 0.000 1.132 153 I CA 0.441 61.522 61.300 -0.364 0.000 1.450 153 I CB 0.559 38.113 38.000 -0.743 0.000 1.315 153 I HN 0.206 nan 8.210 nan 0.000 0.460 154 G N 0.849 109.605 108.800 -0.074 0.000 2.343 154 G HA2 -0.001 3.961 3.960 0.002 0.000 0.298 154 G HA3 -0.001 3.961 3.960 0.002 0.000 0.298 154 G C -0.185 174.737 174.900 0.036 0.000 1.644 154 G CA -0.426 44.676 45.100 0.004 0.000 0.958 154 G HN -0.001 nan 8.290 nan 0.000 0.702 155 K N 0.475 120.891 120.400 0.028 0.000 2.097 155 K HA -0.033 4.288 4.320 0.002 0.000 0.205 155 K C 2.336 178.934 176.600 -0.003 0.000 1.050 155 K CA 1.751 58.041 56.287 0.006 0.000 0.938 155 K CB -0.101 32.400 32.500 0.001 0.000 0.718 155 K HN 0.445 nan 8.250 nan 0.000 0.442 156 K N -0.164 120.250 120.400 0.024 0.000 2.032 156 K HA -0.198 4.123 4.320 0.002 0.000 0.209 156 K C 1.972 178.593 176.600 0.035 0.000 1.048 156 K CA 1.591 57.893 56.287 0.025 0.000 0.927 156 K CB -0.279 32.250 32.500 0.049 0.000 0.712 156 K HN 0.142 nan 8.250 nan 0.000 0.441 157 F N 2.167 122.071 119.950 -0.078 0.000 2.102 157 F HA -0.170 4.358 4.527 0.002 0.000 0.298 157 F C 2.507 178.221 175.800 -0.144 0.000 1.105 157 F CA 1.521 59.460 58.000 -0.102 0.000 1.239 157 F CB -0.331 38.571 39.000 -0.163 0.000 0.991 157 F HN -0.027 nan 8.300 nan 0.000 0.474 158 R N 0.904 121.320 120.500 -0.140 0.000 2.091 158 R HA -0.192 4.150 4.340 0.002 0.000 0.238 158 R C 1.549 177.678 176.300 -0.285 0.000 1.136 158 R CA 2.183 58.135 56.100 -0.245 0.000 0.959 158 R CB -1.226 29.013 30.300 -0.102 0.000 0.856 158 R HN 0.289 nan 8.270 nan 0.000 0.437 159 D N 0.734 121.011 120.400 -0.205 0.000 2.309 159 D HA -0.112 4.530 4.640 0.002 0.000 0.212 159 D C 1.212 177.393 176.300 -0.199 0.000 0.968 159 D CA 0.831 54.716 54.000 -0.191 0.000 0.882 159 D CB 0.009 40.735 40.800 -0.123 0.000 0.918 159 D HN 0.456 nan 8.370 nan 0.000 0.503 160 Q N -0.337 119.309 119.800 -0.257 0.000 2.320 160 Q HA 0.196 4.537 4.340 0.002 0.000 0.201 160 Q C 0.240 176.075 176.000 -0.274 0.000 0.910 160 Q CA 0.013 55.676 55.803 -0.232 0.000 0.946 160 Q CB 0.841 29.451 28.738 -0.214 0.000 1.062 160 Q HN 0.238 nan 8.270 nan 0.000 0.503 161 L N 0.830 121.859 121.223 -0.322 0.000 2.352 161 L HA 0.406 4.747 4.340 0.002 0.000 0.269 161 L C -0.310 176.504 176.870 -0.092 0.000 1.034 161 L CA -0.800 53.894 54.840 -0.243 0.000 0.806 161 L CB 1.256 43.084 42.059 -0.385 0.000 1.244 161 L HN 0.097 nan 8.230 nan 0.000 0.447 162 D N -0.726 119.696 120.400 0.037 0.000 2.798 162 D HA 0.278 4.919 4.640 0.002 0.000 0.308 162 D C 0.887 177.299 176.300 0.188 0.000 1.187 162 D CA -0.281 53.767 54.000 0.079 0.000 1.033 162 D CB 0.793 41.619 40.800 0.043 0.000 1.445 162 D HN 0.443 nan 8.370 nan 0.000 0.550 163 G N -0.720 108.177 108.800 0.162 0.000 2.485 163 G HA2 -0.301 3.660 3.960 0.002 0.000 0.221 163 G HA3 -0.301 3.660 3.960 0.002 0.000 0.221 163 G C 1.286 176.271 174.900 0.143 0.000 1.115 163 G CA 0.804 45.999 45.100 0.158 0.000 0.751 163 G HN 0.390 nan 8.290 nan 0.000 0.567 164 R N -0.903 119.681 120.500 0.140 0.000 2.083 164 R HA -0.077 4.264 4.340 0.002 0.000 0.237 164 R C 2.260 178.657 176.300 0.161 0.000 1.137 164 R CA 1.406 57.582 56.100 0.127 0.000 0.951 164 R CB -0.605 29.764 30.300 0.115 0.000 0.851 164 R HN 0.408 nan 8.270 nan 0.000 0.434 165 F N 1.437 121.430 119.950 0.071 0.000 2.069 165 F HA -0.246 4.282 4.527 0.002 0.000 0.298 165 F C 2.362 178.214 175.800 0.086 0.000 1.113 165 F CA 1.622 59.677 58.000 0.090 0.000 1.214 165 F CB -0.467 38.574 39.000 0.069 0.000 0.978 165 F HN 0.025 nan 8.300 nan 0.000 0.474 166 A N 0.380 123.377 122.820 0.295 0.000 1.908 166 A HA -0.248 4.073 4.320 0.002 0.000 0.218 166 A C 2.367 180.012 177.584 0.102 0.000 1.181 166 A CA 1.937 54.046 52.037 0.120 0.000 0.627 166 A CB -0.883 18.105 19.000 -0.020 0.000 0.818 166 A HN 0.388 nan 8.150 nan 0.000 0.445 167 K N 0.104 120.559 120.400 0.092 0.000 2.057 167 K HA -0.083 4.238 4.320 0.002 0.000 0.207 167 K C 1.916 178.579 176.600 0.106 0.000 1.049 167 K CA 1.635 57.978 56.287 0.093 0.000 0.931 167 K CB -0.480 32.062 32.500 0.070 0.000 0.714 167 K HN 0.520 nan 8.250 nan 0.000 0.440 168 L N -0.310 120.940 121.223 0.045 0.000 2.056 168 L HA -0.171 4.170 4.340 0.002 0.000 0.207 168 L C 2.582 179.440 176.870 -0.020 0.000 1.078 168 L CA 1.295 56.130 54.840 -0.008 0.000 0.749 168 L CB -0.610 41.403 42.059 -0.075 0.000 0.901 168 L HN 0.152 nan 8.230 nan 0.000 0.433 169 Y N -0.032 120.173 120.300 -0.159 0.000 2.165 169 Y HA -0.352 4.199 4.550 0.002 0.000 0.286 169 Y C 2.872 178.767 175.900 -0.008 0.000 1.155 169 Y CA 2.050 60.071 58.100 -0.131 0.000 1.164 169 Y CB -0.163 38.170 38.460 -0.212 0.000 0.978 169 Y HN 0.218 nan 8.280 nan 0.000 0.513 170 H N 0.088 119.226 119.070 0.114 0.000 2.352 170 H HA -0.145 4.412 4.556 0.002 0.000 0.299 170 H C 1.914 177.265 175.328 0.038 0.000 1.097 170 H CA 2.307 58.410 56.048 0.093 0.000 1.311 170 H CB -0.099 29.709 29.762 0.078 0.000 1.377 170 H HN 0.445 nan 8.280 nan 0.000 0.504 171 E N -0.142 120.056 120.200 -0.003 0.000 2.204 171 E HA -0.118 4.233 4.350 0.002 0.000 0.194 171 E C 2.255 178.801 176.600 -0.089 0.000 0.989 171 E CA 0.794 57.154 56.400 -0.068 0.000 0.824 171 E CB 0.052 29.750 29.700 -0.003 0.000 0.756 171 E HN 0.507 nan 8.360 nan 0.000 0.477 172 L N 0.845 122.008 121.223 -0.099 0.000 2.027 172 L HA -0.188 4.153 4.340 0.002 0.000 0.206 172 L C 2.257 179.126 176.870 -0.002 0.000 1.074 172 L CA 1.295 56.081 54.840 -0.090 0.000 0.745 172 L CB -0.376 41.573 42.059 -0.185 0.000 0.898 172 L HN 0.127 nan 8.230 nan 0.000 0.433 173 E N -0.232 119.960 120.200 -0.014 0.000 2.153 173 E HA -0.164 4.187 4.350 0.002 0.000 0.194 173 E C 2.009 178.548 176.600 -0.103 0.000 0.988 173 E CA 0.582 56.982 56.400 0.000 0.000 0.811 173 E CB -0.008 29.637 29.700 -0.091 0.000 0.746 173 E HN 0.303 nan 8.360 nan 0.000 0.466 174 R N 0.267 120.646 120.500 -0.201 0.000 2.323 174 R HA 0.021 4.362 4.340 0.002 0.000 0.198 174 R C 1.626 177.884 176.300 -0.070 0.000 0.988 174 R CA 0.509 56.500 56.100 -0.181 0.000 1.041 174 R CB -0.345 29.802 30.300 -0.254 0.000 0.926 174 R HN 0.141 nan 8.270 nan 0.000 0.476 175 G N 0.733 109.523 108.800 -0.016 0.000 3.448 175 G HA2 -0.044 3.917 3.960 0.002 0.000 0.261 175 G HA3 -0.044 3.917 3.960 0.002 0.000 0.261 175 G C 0.499 175.494 174.900 0.158 0.000 1.173 175 G CA 0.041 45.203 45.100 0.103 0.000 0.835 175 G HN 0.270 nan 8.290 nan 0.000 0.534 176 T N -2.282 112.302 114.554 0.050 0.000 3.258 176 T HA 0.184 4.535 4.350 0.002 0.000 0.259 176 T C 0.104 174.761 174.700 -0.071 0.000 0.963 176 T CA -0.641 61.433 62.100 -0.043 0.000 0.919 176 T CB 0.398 69.119 68.868 -0.245 0.000 1.110 176 T HN 0.086 nan 8.240 nan 0.000 0.550 177 D N 2.426 122.895 120.400 0.115 0.000 2.488 177 D HA 0.048 4.689 4.640 0.002 0.000 0.238 177 D C -1.503 174.878 176.300 0.136 0.000 1.138 177 D CA -1.572 52.447 54.000 0.032 0.000 0.873 177 D CB 1.596 42.325 40.800 -0.118 0.000 1.183 177 D HN 0.055 nan 8.370 nan 0.000 0.458 178 P HA -0.069 nan 4.420 nan 0.000 0.226 178 P C 1.414 178.970 177.300 0.427 0.000 1.146 178 P CA 0.640 63.952 63.100 0.354 0.000 0.773 178 P CB 0.129 32.032 31.700 0.337 0.000 0.772 179 L N -1.405 119.987 121.223 0.280 0.000 2.450 179 L HA -0.150 4.191 4.340 0.002 0.000 0.224 179 L C 2.212 179.291 176.870 0.347 0.000 1.149 179 L CA 0.819 55.816 54.840 0.262 0.000 0.816 179 L CB -0.821 41.299 42.059 0.102 0.000 0.932 179 L HN 0.008 nan 8.230 nan 0.000 0.449 180 A N -0.933 122.116 122.820 0.382 0.000 2.125 180 A HA -0.205 4.116 4.320 0.002 0.000 0.219 180 A C 1.806 179.383 177.584 -0.012 0.000 1.156 180 A CA 1.093 53.201 52.037 0.119 0.000 0.671 180 A CB -0.636 18.353 19.000 -0.018 0.000 0.794 180 A HN 0.439 nan 8.150 nan 0.000 0.459 181 Y N -1.259 119.166 120.300 0.207 0.000 2.561 181 Y HA -0.023 4.528 4.550 0.002 0.000 0.291 181 Y C 2.182 178.149 175.900 0.112 0.000 1.141 181 Y CA 0.922 59.115 58.100 0.156 0.000 1.303 181 Y CB 0.146 38.709 38.460 0.172 0.000 1.015 181 Y HN 0.158 nan 8.280 nan 0.000 0.547 182 V N -1.066 118.984 119.914 0.226 0.000 2.403 182 V HA -0.010 4.112 4.120 0.002 0.000 0.239 182 V C -0.138 176.027 176.094 0.119 0.000 1.041 182 V CA 1.200 63.597 62.300 0.162 0.000 1.051 182 V CB 0.207 32.119 31.823 0.149 0.000 0.704 182 V HN 0.162 nan 8.190 nan 0.000 0.472 183 D N -1.119 119.353 120.400 0.121 0.000 2.688 183 D HA 0.184 4.825 4.640 0.002 0.000 0.210 183 D C -2.465 173.850 176.300 0.024 0.000 1.333 183 D CA -1.172 52.880 54.000 0.086 0.000 0.920 183 D CB 2.088 42.961 40.800 0.122 0.000 1.554 183 D HN 0.028 nan 8.370 nan 0.000 0.579 184 P HA -0.036 nan 4.420 nan 0.000 0.234 184 P C 0.242 176.951 177.300 -0.984 0.000 1.167 184 P CA 0.593 63.294 63.100 -0.665 0.000 0.763 184 P CB 0.010 31.304 31.700 -0.676 0.000 0.835 185 Y N -0.686 119.528 120.300 -0.143 0.000 2.720 185 Y HA 0.290 4.842 4.550 0.002 0.000 0.268 185 Y C 1.256 177.235 175.900 0.131 0.000 1.142 185 Y CA -0.709 57.370 58.100 -0.036 0.000 1.193 185 Y CB -0.084 38.346 38.460 -0.050 0.000 1.176 185 Y HN -0.207 nan 8.280 nan 0.000 0.542 186 L N 3.784 125.214 121.223 0.346 0.000 2.483 186 L HA 0.061 4.402 4.340 0.002 0.000 0.276 186 L C -1.657 175.364 176.870 0.251 0.000 1.213 186 L CA -1.381 53.623 54.840 0.272 0.000 0.843 186 L CB 0.553 42.754 42.059 0.238 0.000 1.107 186 L HN 0.039 nan 8.230 nan 0.000 0.487 187 P HA 0.140 nan 4.420 nan 0.000 0.230 187 P C -0.782 176.541 177.300 0.038 0.000 1.791 187 P CA 0.109 63.268 63.100 0.098 0.000 1.020 187 P CB -0.564 31.177 31.700 0.068 0.000 1.977 188 I N -2.598 117.978 120.570 0.010 0.000 2.693 188 I HA 0.413 4.584 4.170 0.002 0.000 0.303 188 I C 1.050 177.123 176.117 -0.074 0.000 1.025 188 I CA -1.213 60.024 61.300 -0.105 0.000 1.086 188 I CB 2.215 40.032 38.000 -0.305 0.000 1.268 188 I HN -0.194 nan 8.210 nan 0.000 0.440 189 E N 2.024 122.179 120.200 -0.076 0.000 2.118 189 E HA -0.194 4.157 4.350 0.002 0.000 0.195 189 E C 2.074 178.653 176.600 -0.035 0.000 0.992 189 E CA 1.936 58.313 56.400 -0.038 0.000 0.804 189 E CB 0.008 29.687 29.700 -0.036 0.000 0.741 189 E HN 0.892 nan 8.360 nan 0.000 0.458 190 S N 0.346 115.983 115.700 -0.106 0.000 2.399 190 S HA -0.139 4.332 4.470 0.002 0.000 0.231 190 S C 1.778 176.428 174.600 0.083 0.000 1.022 190 S CA 0.703 58.862 58.200 -0.068 0.000 0.983 190 S CB -0.335 62.772 63.200 -0.156 0.000 0.803 190 S HN 0.107 nan 8.310 nan 0.000 0.480 191 F N 2.111 122.027 119.950 -0.057 0.000 2.259 191 F HA 0.311 4.839 4.527 0.002 0.000 0.298 191 F C 2.652 178.424 175.800 -0.046 0.000 1.088 191 F CA 0.236 58.191 58.000 -0.076 0.000 1.358 191 F CB -0.979 37.969 39.000 -0.087 0.000 1.040 191 F HN 0.203 nan 8.300 nan 0.000 0.505 192 R N 0.765 121.366 120.500 0.168 0.000 2.066 192 R HA -0.050 4.292 4.340 0.002 0.000 0.232 192 R C 2.285 178.624 176.300 0.066 0.000 1.131 192 R CA 1.148 57.309 56.100 0.101 0.000 0.955 192 R CB -0.263 30.079 30.300 0.070 0.000 0.851 192 R HN -0.099 nan 8.270 nan 0.000 0.432 193 R N 0.287 120.818 120.500 0.052 0.000 2.120 193 R HA -0.102 4.240 4.340 0.002 0.000 0.234 193 R C 2.223 178.536 176.300 0.022 0.000 1.123 193 R CA 1.431 57.549 56.100 0.030 0.000 0.975 193 R CB -0.681 29.630 30.300 0.019 0.000 0.866 193 R HN 0.333 nan 8.270 nan 0.000 0.446 194 R N 1.058 121.577 120.500 0.033 0.000 2.070 194 R HA -0.135 4.206 4.340 0.002 0.000 0.233 194 R C 1.174 177.460 176.300 -0.023 0.000 1.137 194 R CA 1.920 58.017 56.100 -0.005 0.000 0.945 194 R CB -0.110 30.191 30.300 0.001 0.000 0.845 194 R HN 0.081 nan 8.270 nan 0.000 0.430 195 D N 0.504 120.905 120.400 0.002 0.000 2.144 195 D HA -0.141 4.500 4.640 0.002 0.000 0.199 195 D C 1.802 178.111 176.300 0.014 0.000 0.984 195 D CA 1.339 55.346 54.000 0.012 0.000 0.834 195 D CB -0.164 40.671 40.800 0.058 0.000 0.955 195 D HN 0.484 nan 8.370 nan 0.000 0.465 196 E N 0.894 121.106 120.200 0.020 0.000 2.106 196 E HA -0.077 4.274 4.350 0.002 0.000 0.192 196 E C 2.144 178.748 176.600 0.008 0.000 0.984 196 E CA 0.910 57.321 56.400 0.018 0.000 0.806 196 E CB -0.057 29.657 29.700 0.022 0.000 0.750 196 E HN 0.180 nan 8.360 nan 0.000 0.458 197 A N 1.780 124.598 122.820 -0.004 0.000 1.902 197 A HA -0.222 4.100 4.320 0.002 0.000 0.217 197 A C 2.147 179.710 177.584 -0.035 0.000 1.181 197 A CA 1.599 53.622 52.037 -0.022 0.000 0.623 197 A CB -0.473 18.504 19.000 -0.037 0.000 0.818 197 A HN 0.085 nan 8.150 nan 0.000 0.443 198 R N -0.398 120.081 120.500 -0.036 0.000 2.092 198 R HA -0.127 4.215 4.340 0.002 0.000 0.231 198 R C 1.680 177.982 176.300 0.003 0.000 1.119 198 R CA 1.515 57.598 56.100 -0.029 0.000 0.970 198 R CB -0.264 30.016 30.300 -0.033 0.000 0.864 198 R HN 0.518 nan 8.270 nan 0.000 0.440 199 N N -0.085 118.621 118.700 0.011 0.000 2.244 199 N HA -0.100 4.641 4.740 0.002 0.000 0.183 199 N C 1.647 177.176 175.510 0.031 0.000 1.016 199 N CA 1.414 54.479 53.050 0.025 0.000 0.866 199 N CB -0.425 38.077 38.487 0.025 0.000 0.980 199 N HN 0.390 nan 8.380 nan 0.000 0.430 200 G N 1.134 109.947 108.800 0.021 0.000 2.408 200 G HA2 -0.137 3.824 3.960 0.002 0.000 0.217 200 G HA3 -0.137 3.824 3.960 0.002 0.000 0.217 200 G C 1.710 176.633 174.900 0.038 0.000 1.150 200 G CA 0.261 45.378 45.100 0.028 0.000 0.776 200 G HN 0.217 nan 8.290 nan 0.000 0.542 201 L N 0.205 121.436 121.223 0.014 0.000 2.093 201 L HA -0.043 4.298 4.340 0.002 0.000 0.208 201 L C 2.968 179.912 176.870 0.123 0.000 1.085 201 L CA 0.295 55.153 54.840 0.030 0.000 0.755 201 L CB -0.369 41.661 42.059 -0.048 0.000 0.904 201 L HN 0.073 nan 8.230 nan 0.000 0.435 202 V N 0.131 120.102 119.914 0.094 0.000 2.407 202 V HA -0.299 3.822 4.120 0.002 0.000 0.248 202 V C 2.742 178.903 176.094 0.112 0.000 1.055 202 V CA 1.798 64.161 62.300 0.105 0.000 1.049 202 V CB -0.871 30.995 31.823 0.072 0.000 0.662 202 V HN 0.484 nan 8.190 nan 0.000 0.455 203 A N -0.321 122.556 122.820 0.094 0.000 1.902 203 A HA -0.136 4.185 4.320 0.002 0.000 0.217 203 A C 2.217 179.871 177.584 0.117 0.000 1.181 203 A CA 1.664 53.755 52.037 0.090 0.000 0.623 203 A CB -0.478 18.564 19.000 0.070 0.000 0.818 203 A HN 0.499 nan 8.150 nan 0.000 0.443 204 L N -0.609 120.702 121.223 0.147 0.000 2.056 204 L HA -0.146 4.195 4.340 0.002 0.000 0.207 204 L C 2.509 179.516 176.870 0.230 0.000 1.078 204 L CA 1.053 56.004 54.840 0.184 0.000 0.749 204 L CB -0.512 41.694 42.059 0.245 0.000 0.901 204 L HN 0.255 nan 8.230 nan 0.000 0.433 205 V N -0.054 120.032 119.914 0.286 0.000 2.379 205 V HA -0.218 3.903 4.120 0.002 0.000 0.245 205 V C 2.735 178.963 176.094 0.224 0.000 1.044 205 V CA 1.608 64.113 62.300 0.342 0.000 1.036 205 V CB -0.750 31.285 31.823 0.354 0.000 0.664 205 V HN 0.453 nan 8.190 nan 0.000 0.453 206 A N -0.580 122.335 122.820 0.158 0.000 1.940 206 A HA -0.295 4.026 4.320 0.002 0.000 0.219 206 A C 2.166 179.815 177.584 0.109 0.000 1.176 206 A CA 2.031 54.136 52.037 0.113 0.000 0.631 206 A CB -0.618 18.435 19.000 0.088 0.000 0.814 206 A HN 0.562 nan 8.150 nan 0.000 0.446 207 D N -0.151 120.317 120.400 0.112 0.000 2.097 207 D HA -0.128 4.513 4.640 0.002 0.000 0.195 207 D C 1.936 178.297 176.300 0.100 0.000 0.989 207 D CA 1.524 55.580 54.000 0.093 0.000 0.827 207 D CB -0.090 40.762 40.800 0.087 0.000 0.966 207 D HN 0.507 nan 8.370 nan 0.000 0.456 208 I N 0.516 121.167 120.570 0.134 0.000 2.226 208 I HA -0.271 3.900 4.170 0.002 0.000 0.245 208 I C 2.738 178.945 176.117 0.150 0.000 1.100 208 I CA 0.654 62.042 61.300 0.147 0.000 1.374 208 I CB -0.207 37.925 38.000 0.220 0.000 1.057 208 I HN 0.041 nan 8.210 nan 0.000 0.413 209 M N 0.419 120.114 119.600 0.158 0.000 2.080 209 M HA -0.229 4.253 4.480 0.002 0.000 0.260 209 M C 2.066 178.421 176.300 0.091 0.000 1.068 209 M CA 1.845 57.220 55.300 0.125 0.000 1.109 209 M CB -0.499 32.165 32.600 0.106 0.000 1.342 209 M HN 0.285 nan 8.290 nan 0.000 0.405 210 N N 0.237 118.986 118.700 0.080 0.000 2.223 210 N HA -0.102 4.640 4.740 0.002 0.000 0.185 210 N C 1.687 177.231 175.510 0.057 0.000 1.016 210 N CA 1.654 54.740 53.050 0.061 0.000 0.863 210 N CB -0.696 37.824 38.487 0.055 0.000 0.983 210 N HN 0.458 nan 8.380 nan 0.000 0.429 211 G N 1.563 110.401 108.800 0.063 0.000 2.408 211 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 211 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 211 G C 1.744 176.678 174.900 0.056 0.000 1.150 211 G CA 0.233 45.365 45.100 0.054 0.000 0.776 211 G HN 0.188 nan 8.290 nan 0.000 0.542 212 R N 0.313 120.855 120.500 0.071 0.000 2.066 212 R HA 0.094 4.435 4.340 0.002 0.000 0.232 212 R C 2.562 178.895 176.300 0.055 0.000 1.131 212 R CA 0.713 56.854 56.100 0.069 0.000 0.955 212 R CB -0.821 29.533 30.300 0.090 0.000 0.851 212 R HN 0.437 nan 8.270 nan 0.000 0.432 213 I N 0.705 121.307 120.570 0.054 0.000 2.315 213 I HA -0.181 3.990 4.170 0.002 0.000 0.248 213 I C 2.443 178.581 176.117 0.035 0.000 1.117 213 I CA 1.183 62.508 61.300 0.043 0.000 1.404 213 I CB -0.409 37.616 38.000 0.042 0.000 1.071 213 I HN 0.068 nan 8.210 nan 0.000 0.419 214 A N 0.483 123.324 122.820 0.036 0.000 1.968 214 A HA -0.043 4.278 4.320 0.002 0.000 0.217 214 A C 0.925 178.525 177.584 0.026 0.000 1.169 214 A CA 1.137 53.191 52.037 0.029 0.000 0.638 214 A CB -0.178 18.839 19.000 0.029 0.000 0.812 214 A HN 0.454 nan 8.150 nan 0.000 0.446 215 N N 0.335 119.053 118.700 0.029 0.000 2.752 215 N HA 0.266 5.008 4.740 0.002 0.000 0.260 215 N C -3.181 172.346 175.510 0.028 0.000 1.562 215 N CA -0.989 52.077 53.050 0.026 0.000 0.788 215 N CB 0.687 39.188 38.487 0.024 0.000 1.192 215 N HN 0.032 nan 8.380 nan 0.000 0.503 216 P HA 0.025 nan 4.420 nan 0.000 0.261 216 P C -2.322 174.994 177.300 0.027 0.000 1.165 216 P CA -0.234 62.884 63.100 0.029 0.000 0.759 216 P CB -0.097 31.618 31.700 0.024 0.000 0.772 217 P HA -0.080 nan 4.420 nan 0.000 0.253 217 P C 1.126 178.439 177.300 0.021 0.000 1.170 217 P CA 0.642 63.759 63.100 0.027 0.000 0.806 217 P CB 0.087 31.806 31.700 0.032 0.000 0.775 218 T N 1.123 115.687 114.554 0.017 0.000 2.833 218 T HA -0.153 4.198 4.350 0.002 0.000 0.269 218 T C 1.088 175.795 174.700 0.012 0.000 1.054 218 T CA 1.350 63.459 62.100 0.013 0.000 1.135 218 T CB -0.343 68.531 68.868 0.011 0.000 0.869 218 T HN 0.348 nan 8.240 nan 0.000 0.466 219 D N -0.014 120.393 120.400 0.013 0.000 1.905 219 D HA 0.104 4.745 4.640 0.002 0.000 0.296 219 D C 1.379 177.686 176.300 0.013 0.000 1.073 219 D CA 0.634 54.640 54.000 0.011 0.000 0.957 219 D CB 0.232 41.039 40.800 0.011 0.000 1.165 219 D HN 0.350 nan 8.370 nan 0.000 0.422 220 K N -2.219 118.189 120.400 0.013 0.000 1.122 220 K HA -0.092 4.229 4.320 0.002 0.000 0.071 220 K C 1.272 177.880 176.600 0.013 0.000 2.379 220 K CA 0.789 57.084 56.287 0.014 0.000 0.982 220 K CB -1.138 31.369 32.500 0.011 0.000 2.642 220 K HN 0.199 nan 8.250 nan 0.000 0.324 221 S N 0.554 116.260 115.700 0.010 0.000 2.562 221 S HA -0.040 4.431 4.470 0.002 0.000 0.221 221 S C 0.944 175.550 174.600 0.010 0.000 0.975 221 S CA 1.143 59.348 58.200 0.008 0.000 0.918 221 S CB -0.030 63.173 63.200 0.005 0.000 0.772 221 S HN 0.469 nan 8.310 nan 0.000 0.531 222 D N 0.351 120.759 120.400 0.014 0.000 2.379 222 D HA 0.103 4.744 4.640 0.002 0.000 0.208 222 D C 0.701 177.016 176.300 0.025 0.000 1.065 222 D CA -0.521 53.490 54.000 0.017 0.000 0.848 222 D CB -0.406 40.404 40.800 0.017 0.000 0.949 222 D HN 0.252 nan 8.370 nan 0.000 0.509 223 R N 1.093 121.608 120.500 0.025 0.000 2.500 223 R HA 0.097 4.438 4.340 0.002 0.000 0.281 223 R C -0.546 175.772 176.300 0.030 0.000 0.953 223 R CA 0.681 56.799 56.100 0.031 0.000 1.108 223 R CB 0.185 30.500 30.300 0.026 0.000 0.901 223 R HN 0.299 nan 8.270 nan 0.000 0.410 224 D N 2.924 123.348 120.400 0.039 0.000 2.654 224 D HA 0.086 4.727 4.640 0.002 0.000 0.255 224 D C 0.478 176.790 176.300 0.020 0.000 1.101 224 D CA -0.778 53.236 54.000 0.024 0.000 1.116 224 D CB 0.191 41.010 40.800 0.031 0.000 1.348 224 D HN 0.395 nan 8.370 nan 0.000 0.609 225 M N -0.335 119.255 119.600 -0.017 0.000 2.267 225 M HA 0.034 4.515 4.480 0.002 0.000 0.263 225 M C 1.461 177.830 176.300 0.114 0.000 1.063 225 M CA 1.073 56.384 55.300 0.018 0.000 1.090 225 M CB -0.740 31.840 32.600 -0.034 0.000 1.392 225 M HN 0.528 nan 8.290 nan 0.000 0.422 226 L N -0.158 121.143 121.223 0.130 0.000 2.056 226 L HA -0.146 4.195 4.340 0.002 0.000 0.207 226 L C 1.724 178.662 176.870 0.112 0.000 1.078 226 L CA 1.961 56.924 54.840 0.205 0.000 0.749 226 L CB -1.041 41.142 42.059 0.207 0.000 0.901 226 L HN 0.267 nan 8.230 nan 0.000 0.433 227 D N -0.673 119.783 120.400 0.093 0.000 2.117 227 D HA -0.164 4.477 4.640 0.002 0.000 0.197 227 D C 2.308 178.647 176.300 0.065 0.000 0.987 227 D CA 1.712 55.756 54.000 0.074 0.000 0.829 227 D CB -0.201 40.636 40.800 0.062 0.000 0.961 227 D HN 0.296 nan 8.370 nan 0.000 0.460 228 V N 1.481 121.431 119.914 0.060 0.000 2.255 228 V HA -0.238 3.884 4.120 0.002 0.000 0.247 228 V C 2.731 178.873 176.094 0.079 0.000 1.051 228 V CA 1.282 63.616 62.300 0.057 0.000 1.018 228 V CB -0.561 31.288 31.823 0.044 0.000 0.641 228 V HN 0.188 nan 8.190 nan 0.000 0.445 229 L N -0.769 120.497 121.223 0.072 0.000 2.083 229 L HA -0.172 4.169 4.340 0.002 0.000 0.209 229 L C 2.379 179.358 176.870 0.182 0.000 1.083 229 L CA 1.584 56.490 54.840 0.109 0.000 0.752 229 L CB -0.513 41.488 42.059 -0.096 0.000 0.899 229 L HN 0.278 nan 8.230 nan 0.000 0.433 230 I N 0.030 120.661 120.570 0.102 0.000 2.286 230 I HA -0.270 3.901 4.170 0.002 0.000 0.248 230 I C 2.647 178.808 176.117 0.073 0.000 1.115 230 I CA 1.173 62.526 61.300 0.089 0.000 1.392 230 I CB -0.364 37.678 38.000 0.070 0.000 1.065 230 I HN 0.207 nan 8.210 nan 0.000 0.418 231 A N 0.289 123.148 122.820 0.067 0.000 2.119 231 A HA 0.055 4.376 4.320 0.002 0.000 0.216 231 A C 1.197 178.797 177.584 0.025 0.000 1.152 231 A CA 0.219 52.281 52.037 0.041 0.000 0.708 231 A CB -0.479 18.543 19.000 0.038 0.000 0.805 231 A HN 0.147 nan 8.150 nan 0.000 0.460 232 V N 1.342 121.283 119.914 0.045 0.000 2.599 232 V HA 0.080 4.201 4.120 0.002 0.000 0.300 232 V C 0.258 176.292 176.094 -0.101 0.000 1.034 232 V CA 0.466 62.759 62.300 -0.012 0.000 1.115 232 V CB 0.546 32.387 31.823 0.030 0.000 0.934 232 V HN 0.403 nan 8.190 nan 0.000 0.485 233 K N 3.236 123.574 120.400 -0.104 0.000 2.259 233 K HA 0.750 5.071 4.320 0.002 0.000 0.252 233 K C -0.015 176.499 176.600 -0.143 0.000 0.936 233 K CA -0.524 55.694 56.287 -0.116 0.000 0.810 233 K CB 2.177 34.637 32.500 -0.067 0.000 1.143 233 K HN 0.791 nan 8.250 nan 0.000 0.427 234 A N 1.223 123.950 122.820 -0.156 0.000 2.310 234 A HA 0.039 4.361 4.320 0.002 0.000 0.260 234 A C 1.157 178.687 177.584 -0.090 0.000 1.112 234 A CA 0.050 52.001 52.037 -0.143 0.000 0.804 234 A CB 0.288 19.206 19.000 -0.137 0.000 1.081 234 A HN 0.882 nan 8.150 nan 0.000 0.499 235 E N -0.090 120.065 120.200 -0.074 0.000 2.118 235 E HA -0.164 4.187 4.350 0.002 0.000 0.195 235 E C 2.030 178.604 176.600 -0.044 0.000 0.992 235 E CA 2.430 58.800 56.400 -0.051 0.000 0.804 235 E CB -0.660 29.015 29.700 -0.042 0.000 0.741 235 E HN 0.829 nan 8.360 nan 0.000 0.458 236 T N -3.390 111.136 114.554 -0.046 0.000 3.025 236 T HA -0.005 4.347 4.350 0.002 0.000 0.270 236 T C 1.610 176.288 174.700 -0.036 0.000 1.126 236 T CA 1.237 63.315 62.100 -0.037 0.000 1.105 236 T CB -0.377 68.469 68.868 -0.036 0.000 0.884 236 T HN 0.372 nan 8.240 nan 0.000 0.522 237 G N 0.059 108.832 108.800 -0.044 0.000 2.176 237 G HA2 -0.224 3.738 3.960 0.002 0.000 0.232 237 G HA3 -0.224 3.738 3.960 0.002 0.000 0.232 237 G C 0.202 175.077 174.900 -0.042 0.000 0.986 237 G CA 0.254 45.331 45.100 -0.039 0.000 0.643 237 G HN 0.913 nan 8.290 nan 0.000 0.522 238 T N 1.648 116.172 114.554 -0.050 0.000 2.909 238 T HA 0.585 4.936 4.350 0.002 0.000 0.286 238 T C -2.387 172.270 174.700 -0.071 0.000 1.002 238 T CA -1.362 60.709 62.100 -0.049 0.000 1.074 238 T CB 1.084 69.926 68.868 -0.043 0.000 0.984 238 T HN 0.001 nan 8.240 nan 0.000 0.495 239 P HA 0.087 nan 4.420 nan 0.000 0.261 239 P C 0.273 177.486 177.300 -0.144 0.000 1.173 239 P CA 0.037 63.092 63.100 -0.076 0.000 0.760 239 P CB 0.439 32.122 31.700 -0.030 0.000 0.783 240 R N 4.219 124.555 120.500 -0.273 0.000 2.075 240 R HA 0.003 4.344 4.340 0.002 0.000 0.232 240 R C 0.096 176.050 176.300 -0.577 0.000 1.126 240 R CA 1.596 57.374 56.100 -0.536 0.000 0.963 240 R CB -0.398 29.360 30.300 -0.904 0.000 0.858 240 R HN 0.332 nan 8.270 nan 0.000 0.435 241 F N 0.450 120.373 119.950 -0.046 0.000 2.469 241 F HA 0.411 4.939 4.527 0.002 0.000 0.332 241 F C 0.485 176.256 175.800 -0.048 0.000 1.103 241 F CA -1.049 56.916 58.000 -0.058 0.000 0.979 241 F CB 1.667 40.611 39.000 -0.093 0.000 1.137 241 F HN 0.002 nan 8.300 nan 0.000 0.463 242 S N 1.079 116.876 115.700 0.161 0.000 2.693 242 S HA 0.657 5.128 4.470 0.002 0.000 0.276 242 S C 1.058 175.694 174.600 0.059 0.000 1.192 242 S CA -0.260 57.990 58.200 0.084 0.000 0.994 242 S CB 1.441 64.680 63.200 0.065 0.000 1.012 242 S HN 0.798 nan 8.310 nan 0.000 0.550 243 A N 0.421 123.267 122.820 0.043 0.000 1.940 243 A HA -0.110 4.211 4.320 0.002 0.000 0.219 243 A C 1.745 179.341 177.584 0.021 0.000 1.176 243 A CA 2.077 54.132 52.037 0.030 0.000 0.631 243 A CB -1.454 17.578 19.000 0.054 0.000 0.814 243 A HN 1.004 nan 8.150 nan 0.000 0.446 244 D N -0.524 119.900 120.400 0.040 0.000 2.097 244 D HA -0.163 4.479 4.640 0.002 0.000 0.195 244 D C 1.944 178.271 176.300 0.045 0.000 0.989 244 D CA 1.697 55.726 54.000 0.048 0.000 0.827 244 D CB -0.087 40.746 40.800 0.054 0.000 0.966 244 D HN 0.654 nan 8.370 nan 0.000 0.456 245 E N -0.148 120.079 120.200 0.045 0.000 2.106 245 E HA -0.105 4.246 4.350 0.002 0.000 0.192 245 E C 2.375 178.894 176.600 -0.135 0.000 0.984 245 E CA 0.565 56.984 56.400 0.031 0.000 0.806 245 E CB -0.005 29.757 29.700 0.104 0.000 0.750 245 E HN 0.434 nan 8.360 nan 0.000 0.458 246 I N 1.291 121.725 120.570 -0.226 0.000 2.226 246 I HA -0.247 3.924 4.170 0.002 0.000 0.245 246 I C 2.356 178.157 176.117 -0.527 0.000 1.100 246 I CA 1.173 62.155 61.300 -0.531 0.000 1.374 246 I CB -0.418 37.270 38.000 -0.520 0.000 1.057 246 I HN 0.111 nan 8.210 nan 0.000 0.413 247 T N 0.488 114.926 114.554 -0.193 0.000 2.684 247 T HA -0.142 4.209 4.350 0.002 0.000 0.267 247 T C 1.914 176.686 174.700 0.120 0.000 1.036 247 T CA 1.568 63.684 62.100 0.028 0.000 1.148 247 T CB -0.760 68.171 68.868 0.104 0.000 0.863 247 T HN 0.586 nan 8.240 nan 0.000 0.436 248 G N 1.057 109.927 108.800 0.116 0.000 2.418 248 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 248 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 248 G C 1.577 176.694 174.900 0.361 0.000 1.158 248 G CA 0.698 45.954 45.100 0.261 0.000 0.771 248 G HN 0.406 nan 8.290 nan 0.000 0.545 249 M N -0.408 119.254 119.600 0.102 0.000 2.132 249 M HA 0.077 4.558 4.480 0.002 0.000 0.263 249 M C 2.306 178.698 176.300 0.154 0.000 1.065 249 M CA 0.983 56.249 55.300 -0.057 0.000 1.122 249 M CB -0.286 32.089 32.600 -0.375 0.000 1.365 249 M HN 0.134 nan 8.290 nan 0.000 0.411 250 F N 0.699 120.665 119.950 0.027 0.000 2.146 250 F HA -0.110 4.418 4.527 0.002 0.000 0.298 250 F C 2.252 178.201 175.800 0.248 0.000 1.096 250 F CA 0.949 58.994 58.000 0.075 0.000 1.275 250 F CB -1.084 37.961 39.000 0.075 0.000 1.008 250 F HN 0.076 nan 8.300 nan 0.000 0.480 251 I N -0.086 120.799 120.570 0.525 0.000 2.226 251 I HA -0.336 3.835 4.170 0.002 0.000 0.245 251 I C 2.584 179.049 176.117 0.581 0.000 1.100 251 I CA 1.683 63.337 61.300 0.591 0.000 1.374 251 I CB -0.574 37.682 38.000 0.427 0.000 1.057 251 I HN 0.152 nan 8.210 nan 0.000 0.413 252 S N 0.917 116.804 115.700 0.311 0.000 2.368 252 S HA -0.193 4.278 4.470 0.002 0.000 0.224 252 S C 2.068 176.768 174.600 0.168 0.000 1.029 252 S CA 0.961 59.156 58.200 -0.009 0.000 0.988 252 S CB -0.582 62.373 63.200 -0.409 0.000 0.838 252 S HN 0.334 nan 8.310 nan 0.000 0.462 253 M N 0.530 120.225 119.600 0.157 0.000 2.144 253 M HA -0.031 4.450 4.480 0.002 0.000 0.260 253 M C 2.317 178.698 176.300 0.136 0.000 1.067 253 M CA 1.806 57.167 55.300 0.103 0.000 1.095 253 M CB -0.499 32.140 32.600 0.064 0.000 1.365 253 M HN 0.394 nan 8.290 nan 0.000 0.406 254 M N -2.314 117.436 119.600 0.250 0.000 2.516 254 M HA 0.029 4.510 4.480 0.002 0.000 0.259 254 M C 1.764 178.292 176.300 0.380 0.000 1.146 254 M CA 0.453 55.891 55.300 0.229 0.000 1.122 254 M CB -0.054 32.631 32.600 0.142 0.000 1.341 254 M HN 0.101 nan 8.290 nan 0.000 0.478 255 F N 1.673 121.899 119.950 0.461 0.000 2.046 255 F HA -0.255 4.274 4.527 0.002 0.000 0.297 255 F C 2.505 178.533 175.800 0.379 0.000 1.123 255 F CA 2.141 60.464 58.000 0.537 0.000 1.199 255 F CB -0.245 39.089 39.000 0.558 0.000 0.972 255 F HN 0.107 nan 8.300 nan 0.000 0.474 256 A N -0.468 122.646 122.820 0.490 0.000 1.972 256 A HA -0.080 4.241 4.320 0.002 0.000 0.219 256 A C 2.312 179.916 177.584 0.034 0.000 1.169 256 A CA 1.714 53.908 52.037 0.263 0.000 0.635 256 A CB -1.597 17.556 19.000 0.256 0.000 0.810 256 A HN 0.501 nan 8.150 nan 0.000 0.446 257 G N -2.674 106.171 108.800 0.075 0.000 2.838 257 G HA2 0.003 3.964 3.960 0.002 0.000 0.210 257 G HA3 0.003 3.964 3.960 0.002 0.000 0.210 257 G C 1.372 176.272 174.900 -0.000 0.000 1.153 257 G CA 0.745 45.864 45.100 0.032 0.000 0.778 257 G HN 0.694 nan 8.290 nan 0.000 0.539 258 H N 1.455 120.472 119.070 -0.087 0.000 2.266 258 H HA -0.120 4.437 4.556 0.002 0.000 0.308 258 H C 2.533 177.816 175.328 -0.075 0.000 1.057 258 H CA 1.817 57.813 56.048 -0.088 0.000 1.330 258 H CB -0.210 29.485 29.762 -0.110 0.000 1.400 258 H HN 0.559 nan 8.280 nan 0.000 0.503 259 H N -0.127 118.828 119.070 -0.192 0.000 2.456 259 H HA -0.072 4.485 4.556 0.002 0.000 0.296 259 H C 2.165 177.429 175.328 -0.107 0.000 1.079 259 H CA 1.985 57.920 56.048 -0.189 0.000 1.322 259 H CB -0.700 29.018 29.762 -0.074 0.000 1.388 259 H HN 0.366 nan 8.280 nan 0.000 0.538 260 T N -2.184 112.091 114.554 -0.466 0.000 2.737 260 T HA -0.107 4.244 4.350 0.002 0.000 0.265 260 T C 2.208 176.845 174.700 -0.105 0.000 1.038 260 T CA 1.164 63.132 62.100 -0.220 0.000 1.144 260 T CB -0.717 68.024 68.868 -0.212 0.000 0.866 260 T HN 0.363 nan 8.240 nan 0.000 0.434 261 S N 1.372 117.008 115.700 -0.108 0.000 2.383 261 S HA -0.061 4.410 4.470 0.002 0.000 0.227 261 S C 2.396 176.926 174.600 -0.118 0.000 1.026 261 S CA 1.152 59.317 58.200 -0.059 0.000 0.981 261 S CB -0.625 62.572 63.200 -0.004 0.000 0.818 261 S HN 0.656 nan 8.310 nan 0.000 0.472 262 S N 1.265 116.852 115.700 -0.189 0.000 2.356 262 S HA -0.066 4.405 4.470 0.002 0.000 0.223 262 S C 2.085 176.617 174.600 -0.114 0.000 1.032 262 S CA 1.615 59.713 58.200 -0.171 0.000 1.005 262 S CB -0.833 62.198 63.200 -0.281 0.000 0.867 262 S HN 0.570 nan 8.310 nan 0.000 0.449 263 G N -0.044 108.733 108.800 -0.039 0.000 2.408 263 G HA2 -0.104 3.857 3.960 0.002 0.000 0.217 263 G HA3 -0.104 3.857 3.960 0.002 0.000 0.217 263 G C 1.492 176.454 174.900 0.103 0.000 1.150 263 G CA 1.361 46.504 45.100 0.071 0.000 0.776 263 G HN 0.569 nan 8.290 nan 0.000 0.542 264 T N 1.476 116.044 114.554 0.024 0.000 2.821 264 T HA 0.097 4.448 4.350 0.002 0.000 0.267 264 T C 2.797 177.470 174.700 -0.046 0.000 1.046 264 T CA 1.256 63.374 62.100 0.031 0.000 1.139 264 T CB -0.219 68.644 68.868 -0.009 0.000 0.871 264 T HN 0.352 nan 8.240 nan 0.000 0.454 265 A N 1.250 123.942 122.820 -0.214 0.000 1.898 265 A HA -0.053 4.268 4.320 0.002 0.000 0.216 265 A C 2.614 179.832 177.584 -0.610 0.000 1.181 265 A CA 1.760 53.542 52.037 -0.425 0.000 0.620 265 A CB -0.843 17.581 19.000 -0.960 0.000 0.819 265 A HN 0.414 nan 8.150 nan 0.000 0.442 266 S N -1.400 113.930 115.700 -0.617 0.000 2.356 266 S HA -0.202 4.269 4.470 0.002 0.000 0.223 266 S C 1.584 175.979 174.600 -0.342 0.000 1.032 266 S CA 1.450 59.428 58.200 -0.370 0.000 1.005 266 S CB -0.480 62.567 63.200 -0.254 0.000 0.867 266 S HN 0.777 nan 8.310 nan 0.000 0.449 267 W N 1.648 122.840 121.300 -0.181 0.000 2.425 267 W HA -0.046 4.615 4.660 0.002 0.000 0.277 267 W C 2.632 179.050 176.519 -0.169 0.000 1.231 267 W CA 0.927 58.146 57.345 -0.210 0.000 1.248 267 W CB -0.740 28.574 29.460 -0.243 0.000 1.117 267 W HN 0.203 nan 8.180 nan 0.000 0.568 268 T N 0.727 115.289 114.554 0.013 0.000 2.777 268 T HA -0.199 4.152 4.350 0.002 0.000 0.266 268 T C 1.707 176.267 174.700 -0.233 0.000 1.040 268 T CA 1.275 63.288 62.100 -0.146 0.000 1.141 268 T CB -0.529 68.110 68.868 -0.382 0.000 0.868 268 T HN -0.048 nan 8.240 nan 0.000 0.444 269 L N 0.865 121.998 121.223 -0.152 0.000 2.109 269 L HA 0.173 4.514 4.340 0.002 0.000 0.207 269 L C 2.075 178.861 176.870 -0.141 0.000 1.086 269 L CA 1.311 56.096 54.840 -0.093 0.000 0.760 269 L CB -0.616 41.483 42.059 0.066 0.000 0.910 269 L HN 0.268 nan 8.230 nan 0.000 0.437 270 I N -0.631 119.814 120.570 -0.208 0.000 2.179 270 I HA -0.242 3.930 4.170 0.002 0.000 0.242 270 I C 2.336 178.369 176.117 -0.139 0.000 1.088 270 I CA 1.043 62.171 61.300 -0.286 0.000 1.357 270 I CB -0.357 37.364 38.000 -0.465 0.000 1.051 270 I HN 0.273 nan 8.210 nan 0.000 0.409 271 E N 0.685 120.839 120.200 -0.076 0.000 2.106 271 E HA -0.145 4.206 4.350 0.002 0.000 0.192 271 E C 2.354 178.844 176.600 -0.184 0.000 0.984 271 E CA 1.017 57.309 56.400 -0.181 0.000 0.806 271 E CB -0.243 29.227 29.700 -0.383 0.000 0.750 271 E HN 0.506 nan 8.360 nan 0.000 0.458 272 L N 0.057 121.201 121.223 -0.132 0.000 2.046 272 L HA -0.141 4.200 4.340 0.002 0.000 0.208 272 L C 2.618 179.607 176.870 0.198 0.000 1.077 272 L CA 1.056 55.875 54.840 -0.036 0.000 0.747 272 L CB -0.351 41.550 42.059 -0.262 0.000 0.896 272 L HN 0.147 nan 8.230 nan 0.000 0.432 273 M N -1.114 118.578 119.600 0.153 0.000 2.229 273 M HA -0.166 4.315 4.480 0.002 0.000 0.264 273 M C 2.260 178.572 176.300 0.021 0.000 1.063 273 M CA 1.500 56.908 55.300 0.181 0.000 1.114 273 M CB -0.321 32.317 32.600 0.063 0.000 1.387 273 M HN 0.134 nan 8.290 nan 0.000 0.420 274 R N -0.691 119.757 120.500 -0.087 0.000 2.189 274 R HA -0.006 4.335 4.340 0.002 0.000 0.218 274 R C 0.125 176.122 176.300 -0.504 0.000 1.074 274 R CA 0.672 56.608 56.100 -0.273 0.000 0.991 274 R CB 0.091 30.194 30.300 -0.327 0.000 0.883 274 R HN 0.419 nan 8.270 nan 0.000 0.457 275 H N -0.701 118.363 119.070 -0.010 0.000 2.675 275 H HA 0.224 4.781 4.556 0.002 0.000 0.258 275 H C 1.085 176.491 175.328 0.130 0.000 1.271 275 H CA -0.128 55.956 56.048 0.059 0.000 1.462 275 H CB 1.014 30.813 29.762 0.062 0.000 1.467 275 H HN 0.138 nan 8.280 nan 0.000 0.501 276 R N 2.081 122.670 120.500 0.148 0.000 2.119 276 R HA -0.163 4.178 4.340 0.002 0.000 0.246 276 R C 1.263 177.668 176.300 0.174 0.000 1.146 276 R CA 2.121 58.297 56.100 0.127 0.000 0.962 276 R CB -0.677 29.649 30.300 0.044 0.000 0.863 276 R HN 0.444 nan 8.270 nan 0.000 0.442 277 D N -0.255 120.253 120.400 0.180 0.000 2.183 277 D HA 0.037 4.678 4.640 0.002 0.000 0.203 277 D C 2.234 178.656 176.300 0.202 0.000 0.969 277 D CA 1.412 55.513 54.000 0.168 0.000 0.842 277 D CB -0.218 40.667 40.800 0.142 0.000 0.957 277 D HN 0.552 nan 8.370 nan 0.000 0.484 278 A N 0.427 123.403 122.820 0.261 0.000 1.897 278 A HA -0.198 4.123 4.320 0.002 0.000 0.215 278 A C 2.124 179.855 177.584 0.244 0.000 1.181 278 A CA 0.849 53.040 52.037 0.257 0.000 0.620 278 A CB -0.875 18.347 19.000 0.370 0.000 0.821 278 A HN 0.195 nan 8.150 nan 0.000 0.443 279 Y N 0.820 121.201 120.300 0.135 0.000 2.097 279 Y HA -0.204 4.347 4.550 0.001 0.000 0.282 279 Y C 2.768 178.731 175.900 0.105 0.000 1.152 279 Y CA 1.238 59.405 58.100 0.111 0.000 1.136 279 Y CB -0.844 37.678 38.460 0.103 0.000 0.975 279 Y HN 0.315 nan 8.280 nan 0.000 0.498 280 A N 0.192 123.236 122.820 0.373 0.000 1.883 280 A HA -0.165 4.156 4.320 0.002 0.000 0.217 280 A C 2.489 180.184 177.584 0.185 0.000 1.186 280 A CA 2.332 54.513 52.037 0.240 0.000 0.624 280 A CB -1.563 17.523 19.000 0.144 0.000 0.822 280 A HN 0.590 nan 8.150 nan 0.000 0.444 281 A N -0.705 122.210 122.820 0.159 0.000 1.908 281 A HA -0.045 4.276 4.320 0.002 0.000 0.218 281 A C 2.253 179.900 177.584 0.105 0.000 1.181 281 A CA 1.944 54.050 52.037 0.115 0.000 0.627 281 A CB -0.970 18.092 19.000 0.103 0.000 0.818 281 A HN 0.427 nan 8.150 nan 0.000 0.445 282 V N 0.446 120.427 119.914 0.110 0.000 2.358 282 V HA -0.215 3.906 4.120 0.002 0.000 0.246 282 V C 2.436 178.593 176.094 0.105 0.000 1.047 282 V CA 1.605 63.951 62.300 0.075 0.000 1.035 282 V CB -0.592 31.237 31.823 0.010 0.000 0.658 282 V HN 0.507 nan 8.190 nan 0.000 0.452 283 I N 0.365 121.031 120.570 0.160 0.000 2.179 283 I HA -0.196 3.975 4.170 0.002 0.000 0.242 283 I C 2.290 178.491 176.117 0.139 0.000 1.088 283 I CA 1.696 63.107 61.300 0.185 0.000 1.357 283 I CB -1.276 36.882 38.000 0.265 0.000 1.051 283 I HN 0.354 nan 8.210 nan 0.000 0.409 284 D N 0.388 120.860 120.400 0.119 0.000 2.117 284 D HA -0.210 4.431 4.640 0.002 0.000 0.197 284 D C 2.078 178.421 176.300 0.072 0.000 0.987 284 D CA 1.073 55.125 54.000 0.088 0.000 0.829 284 D CB -0.176 40.669 40.800 0.075 0.000 0.961 284 D HN 0.468 nan 8.370 nan 0.000 0.460 285 E N 0.491 120.733 120.200 0.069 0.000 2.051 285 E HA -0.145 4.207 4.350 0.002 0.000 0.192 285 E C 2.296 178.923 176.600 0.045 0.000 0.991 285 E CA 0.602 57.029 56.400 0.044 0.000 0.799 285 E CB -0.099 29.625 29.700 0.040 0.000 0.748 285 E HN 0.197 nan 8.360 nan 0.000 0.449 286 L N 0.984 122.264 121.223 0.096 0.000 2.046 286 L HA -0.206 4.135 4.340 0.002 0.000 0.208 286 L C 2.304 179.293 176.870 0.198 0.000 1.077 286 L CA 1.248 56.193 54.840 0.175 0.000 0.747 286 L CB -0.461 41.734 42.059 0.227 0.000 0.896 286 L HN 0.188 nan 8.230 nan 0.000 0.432 287 D N -0.141 120.344 120.400 0.142 0.000 2.104 287 D HA -0.245 4.396 4.640 0.002 0.000 0.194 287 D C 1.989 178.340 176.300 0.085 0.000 0.994 287 D CA 1.524 55.597 54.000 0.121 0.000 0.830 287 D CB -0.048 40.806 40.800 0.091 0.000 0.959 287 D HN 0.400 nan 8.370 nan 0.000 0.452 288 E N 0.140 120.368 120.200 0.047 0.000 2.051 288 E HA -0.182 4.169 4.350 0.002 0.000 0.192 288 E C 2.171 178.749 176.600 -0.037 0.000 0.991 288 E CA 0.636 57.044 56.400 0.014 0.000 0.799 288 E CB -0.211 29.494 29.700 0.009 0.000 0.748 288 E HN 0.068 nan 8.360 nan 0.000 0.449 289 L N 0.097 121.253 121.223 -0.111 0.000 1.989 289 L HA -0.189 4.153 4.340 0.002 0.000 0.211 289 L C 1.965 178.543 176.870 -0.487 0.000 1.071 289 L CA 1.849 56.478 54.840 -0.352 0.000 0.749 289 L CB -0.624 41.118 42.059 -0.529 0.000 0.890 289 L HN 0.283 nan 8.230 nan 0.000 0.431 290 Y N -0.652 119.541 120.300 -0.178 0.000 2.632 290 Y HA 0.028 4.579 4.550 0.002 0.000 0.301 290 Y C 2.252 178.161 175.900 0.015 0.000 1.172 290 Y CA 0.639 58.703 58.100 -0.060 0.000 1.328 290 Y CB -0.586 37.869 38.460 -0.009 0.000 1.016 290 Y HN 0.282 nan 8.280 nan 0.000 0.529 291 G N -0.064 108.787 108.800 0.086 0.000 2.598 291 G HA2 -0.216 3.745 3.960 0.002 0.000 0.215 291 G HA3 -0.216 3.745 3.960 0.002 0.000 0.215 291 G C 1.163 176.098 174.900 0.058 0.000 1.131 291 G CA 0.894 46.037 45.100 0.072 0.000 0.785 291 G HN 0.479 nan 8.290 nan 0.000 0.539 292 D N -0.208 120.228 120.400 0.060 0.000 2.363 292 D HA 0.128 4.769 4.640 0.002 0.000 0.226 292 D C 1.787 178.116 176.300 0.049 0.000 1.020 292 D CA 0.684 54.715 54.000 0.052 0.000 0.892 292 D CB -0.601 40.240 40.800 0.068 0.000 0.900 292 D HN 0.405 nan 8.370 nan 0.000 0.531 293 G N 0.376 109.232 108.800 0.093 0.000 2.184 293 G HA2 -0.343 3.618 3.960 0.002 0.000 0.264 293 G HA3 -0.343 3.618 3.960 0.002 0.000 0.264 293 G C 0.341 175.285 174.900 0.074 0.000 0.975 293 G CA 0.190 45.338 45.100 0.080 0.000 0.642 293 G HN 0.487 nan 8.290 nan 0.000 0.536 294 R N 0.769 121.321 120.500 0.087 0.000 2.528 294 R HA 0.562 4.903 4.340 0.002 0.000 0.271 294 R C 1.251 177.677 176.300 0.210 0.000 1.056 294 R CA 0.195 56.271 56.100 -0.040 0.000 1.117 294 R CB 0.818 30.818 30.300 -0.499 0.000 1.085 294 R HN 0.480 nan 8.270 nan 0.000 0.530 295 S N -0.044 115.747 115.700 0.152 0.000 2.596 295 S HA 0.009 4.481 4.470 0.002 0.000 0.260 295 S C 1.349 176.220 174.600 0.453 0.000 1.336 295 S CA -0.861 57.502 58.200 0.271 0.000 0.993 295 S CB 0.945 64.240 63.200 0.158 0.000 0.923 295 S HN 0.342 nan 8.310 nan 0.000 0.567 296 V N 1.904 122.056 119.914 0.396 0.000 2.427 296 V HA -0.144 3.977 4.120 0.002 0.000 0.248 296 V C 2.936 179.189 176.094 0.265 0.000 1.051 296 V CA 2.149 64.696 62.300 0.412 0.000 1.048 296 V CB -1.406 30.529 31.823 0.187 0.000 0.666 296 V HN 1.073 nan 8.190 nan 0.000 0.456 297 S N -0.273 115.534 115.700 0.179 0.000 2.447 297 S HA -0.198 4.274 4.470 0.002 0.000 0.233 297 S C 1.871 176.527 174.600 0.094 0.000 1.006 297 S CA 1.516 59.781 58.200 0.109 0.000 0.957 297 S CB -0.617 62.632 63.200 0.082 0.000 0.773 297 S HN 0.577 nan 8.310 nan 0.000 0.507 298 F N 2.581 122.523 119.950 -0.013 0.000 2.123 298 F HA 0.090 4.618 4.527 0.002 0.000 0.289 298 F C 2.658 178.375 175.800 -0.138 0.000 1.099 298 F CA 1.482 59.410 58.000 -0.121 0.000 1.234 298 F CB -0.392 38.459 39.000 -0.248 0.000 1.034 298 F HN 0.156 nan 8.300 nan 0.000 0.479 299 H N 0.047 119.189 119.070 0.120 0.000 2.423 299 H HA 0.063 4.621 4.556 0.002 0.000 0.297 299 H C 2.295 177.581 175.328 -0.069 0.000 1.075 299 H CA 1.139 57.158 56.048 -0.047 0.000 1.342 299 H CB -0.727 28.961 29.762 -0.123 0.000 1.395 299 H HN 0.407 nan 8.280 nan 0.000 0.530 300 A N 0.674 123.571 122.820 0.127 0.000 2.070 300 A HA -0.085 4.236 4.320 0.002 0.000 0.220 300 A C 2.181 179.752 177.584 -0.022 0.000 1.159 300 A CA 0.893 52.973 52.037 0.072 0.000 0.656 300 A CB -0.348 18.700 19.000 0.080 0.000 0.800 300 A HN 0.166 nan 8.150 nan 0.000 0.453 301 L N -0.973 120.191 121.223 -0.097 0.000 2.446 301 L HA 0.179 4.520 4.340 0.002 0.000 0.219 301 L C 1.322 178.101 176.870 -0.152 0.000 1.116 301 L CA 0.879 55.642 54.840 -0.128 0.000 0.844 301 L CB -0.307 41.652 42.059 -0.166 0.000 0.970 301 L HN 0.266 nan 8.230 nan 0.000 0.457 302 R N -1.256 119.133 120.500 -0.186 0.000 2.797 302 R HA 0.389 4.730 4.340 0.002 0.000 0.251 302 R C -0.033 176.224 176.300 -0.071 0.000 1.107 302 R CA -0.881 55.123 56.100 -0.159 0.000 1.084 302 R CB 0.534 30.678 30.300 -0.260 0.000 1.205 302 R HN 0.018 nan 8.270 nan 0.000 0.515 303 Q N 1.014 120.783 119.800 -0.052 0.000 2.330 303 Q HA 0.079 4.420 4.340 0.002 0.000 0.279 303 Q C -0.343 175.649 176.000 -0.014 0.000 1.024 303 Q CA 0.916 56.701 55.803 -0.029 0.000 0.900 303 Q CB 0.546 29.268 28.738 -0.027 0.000 1.221 303 Q HN 0.429 nan 8.270 nan 0.000 0.396 304 I N 4.762 125.325 120.570 -0.011 0.000 2.867 304 I HA 0.121 4.292 4.170 0.002 0.000 0.282 304 I C -2.006 174.108 176.117 -0.006 0.000 1.437 304 I CA -1.702 59.594 61.300 -0.007 0.000 0.918 304 I CB 1.179 39.187 38.000 0.012 0.000 1.612 304 I HN 0.352 nan 8.210 nan 0.000 0.592 305 P HA -0.288 nan 4.420 nan 0.000 0.219 305 P C 1.383 178.680 177.300 -0.005 0.000 1.159 305 P CA 2.017 65.111 63.100 -0.010 0.000 0.944 305 P CB 0.201 31.897 31.700 -0.007 0.000 0.792 306 Q N -1.769 118.034 119.800 0.005 0.000 2.119 306 Q HA -0.146 4.195 4.340 0.002 0.000 0.201 306 Q C 2.154 178.160 176.000 0.011 0.000 0.972 306 Q CA 0.984 56.796 55.803 0.014 0.000 0.847 306 Q CB -0.736 28.018 28.738 0.027 0.000 0.903 306 Q HN 0.153 nan 8.270 nan 0.000 0.433 307 L N 1.142 122.367 121.223 0.003 0.000 2.093 307 L HA -0.135 4.206 4.340 0.002 0.000 0.208 307 L C 1.773 178.626 176.870 -0.028 0.000 1.085 307 L CA 1.792 56.620 54.840 -0.020 0.000 0.755 307 L CB -0.234 41.821 42.059 -0.008 0.000 0.904 307 L HN 0.122 nan 8.230 nan 0.000 0.435 308 E N -0.622 119.566 120.200 -0.020 0.000 2.106 308 E HA -0.173 4.178 4.350 0.002 0.000 0.192 308 E C 1.698 178.262 176.600 -0.061 0.000 0.984 308 E CA 0.964 57.344 56.400 -0.033 0.000 0.806 308 E CB -0.097 29.582 29.700 -0.034 0.000 0.750 308 E HN 0.547 nan 8.360 nan 0.000 0.458 309 N N 0.381 119.057 118.700 -0.040 0.000 2.331 309 N HA -0.095 4.646 4.740 0.002 0.000 0.180 309 N C 1.817 177.321 175.510 -0.010 0.000 1.019 309 N CA 0.547 53.581 53.050 -0.026 0.000 0.881 309 N CB -0.029 38.485 38.487 0.045 0.000 0.972 309 N HN 0.002 nan 8.380 nan 0.000 0.435 310 V N 1.175 121.098 119.914 0.016 0.000 2.453 310 V HA -0.134 3.988 4.120 0.002 0.000 0.247 310 V C 2.259 178.416 176.094 0.105 0.000 1.048 310 V CA 0.847 63.215 62.300 0.114 0.000 1.049 310 V CB -0.377 31.531 31.823 0.141 0.000 0.672 310 V HN 0.191 nan 8.190 nan 0.000 0.457 311 L N 0.280 121.508 121.223 0.007 0.000 2.027 311 L HA -0.116 4.225 4.340 0.002 0.000 0.206 311 L C 2.347 179.224 176.870 0.012 0.000 1.074 311 L CA 1.959 56.800 54.840 0.001 0.000 0.745 311 L CB -0.773 41.280 42.059 -0.010 0.000 0.898 311 L HN 0.178 nan 8.230 nan 0.000 0.433 312 K N -0.538 119.819 120.400 -0.072 0.000 2.063 312 K HA -0.242 4.080 4.320 0.002 0.000 0.208 312 K C 2.087 178.680 176.600 -0.013 0.000 1.048 312 K CA 1.690 57.892 56.287 -0.143 0.000 0.928 312 K CB -0.139 31.853 32.500 -0.846 0.000 0.713 312 K HN 0.310 nan 8.250 nan 0.000 0.442 313 E N 0.368 120.610 120.200 0.071 0.000 2.152 313 E HA -0.092 4.259 4.350 0.002 0.000 0.192 313 E C 1.652 178.369 176.600 0.195 0.000 0.983 313 E CA 1.417 57.948 56.400 0.219 0.000 0.818 313 E CB -0.024 29.640 29.700 -0.060 0.000 0.758 313 E HN 0.123 nan 8.360 nan 0.000 0.467 314 T N 0.606 115.304 114.554 0.242 0.000 2.821 314 T HA -0.072 4.279 4.350 0.002 0.000 0.267 314 T C 1.730 176.473 174.700 0.071 0.000 1.046 314 T CA 1.110 63.365 62.100 0.258 0.000 1.139 314 T CB -0.176 68.831 68.868 0.231 0.000 0.871 314 T HN 0.133 nan 8.240 nan 0.000 0.454 315 L N 0.364 121.570 121.223 -0.028 0.000 2.141 315 L HA 0.000 4.341 4.340 0.002 0.000 0.209 315 L C 2.838 179.513 176.870 -0.325 0.000 1.094 315 L CA 1.086 55.799 54.840 -0.212 0.000 0.763 315 L CB -0.393 41.473 42.059 -0.322 0.000 0.908 315 L HN 0.147 nan 8.230 nan 0.000 0.437 316 R N 0.499 120.863 120.500 -0.227 0.000 2.066 316 R HA -0.141 4.200 4.340 0.002 0.000 0.232 316 R C 2.267 178.373 176.300 -0.323 0.000 1.131 316 R CA 1.377 57.285 56.100 -0.320 0.000 0.955 316 R CB -0.121 30.151 30.300 -0.046 0.000 0.851 316 R HN 0.293 nan 8.270 nan 0.000 0.432 317 L N -0.616 120.419 121.223 -0.313 0.000 2.179 317 L HA -0.066 4.275 4.340 0.002 0.000 0.208 317 L C 0.766 177.163 176.870 -0.788 0.000 1.096 317 L CA 0.733 55.249 54.840 -0.540 0.000 0.779 317 L CB -0.023 41.638 42.059 -0.664 0.000 0.922 317 L HN 0.283 nan 8.230 nan 0.000 0.443 318 H N -0.562 118.328 119.070 -0.300 0.000 2.471 318 H HA 0.274 4.831 4.556 0.002 0.000 0.234 318 H C -2.309 172.836 175.328 -0.305 0.000 1.388 318 H CA -2.072 53.710 56.048 -0.442 0.000 1.198 318 H CB -0.298 28.957 29.762 -0.844 0.000 1.714 318 H HN 0.078 nan 8.280 nan 0.000 0.536 319 P HA 0.018 nan 4.420 nan 0.000 0.264 319 P C -1.725 175.524 177.300 -0.085 0.000 1.193 319 P CA -0.854 62.128 63.100 -0.196 0.000 0.763 319 P CB 1.740 33.303 31.700 -0.227 0.000 0.810 320 P HA -0.053 nan 4.420 nan 0.000 0.218 320 P C 0.399 177.763 177.300 0.107 0.000 1.149 320 P CA 1.244 64.371 63.100 0.045 0.000 0.817 320 P CB 0.451 32.167 31.700 0.026 0.000 0.785 321 L N 1.611 122.879 121.223 0.075 0.000 2.264 321 L HA 0.335 4.676 4.340 0.002 0.000 0.287 321 L C 1.860 178.783 176.870 0.089 0.000 1.039 321 L CA -0.588 54.332 54.840 0.133 0.000 0.829 321 L CB 1.246 43.403 42.059 0.163 0.000 1.211 321 L HN -0.116 nan 8.230 nan 0.000 0.427 322 I N 0.937 121.562 120.570 0.092 0.000 3.251 322 I HA 0.246 4.417 4.170 0.002 0.000 0.277 322 I C 0.541 176.703 176.117 0.075 0.000 1.268 322 I CA 0.812 62.139 61.300 0.046 0.000 1.449 322 I CB 0.501 38.501 38.000 -0.001 0.000 1.083 322 I HN 0.471 nan 8.210 nan 0.000 0.464 323 I N 1.507 122.166 120.570 0.149 0.000 2.722 323 I HA 0.400 4.571 4.170 0.002 0.000 0.292 323 I C -1.693 174.589 176.117 0.275 0.000 1.267 323 I CA -0.745 60.667 61.300 0.186 0.000 1.036 323 I CB 2.215 40.374 38.000 0.264 0.000 1.281 323 I HN -0.026 nan 8.210 nan 0.000 0.423 324 L N 7.351 128.699 121.223 0.208 0.000 2.322 324 L HA 0.588 4.929 4.340 0.002 0.000 0.281 324 L C -0.586 176.451 176.870 0.279 0.000 1.014 324 L CA -0.675 54.372 54.840 0.346 0.000 0.815 324 L CB 1.702 43.955 42.059 0.323 0.000 1.247 324 L HN 0.482 nan 8.230 nan 0.000 0.421 325 M N 3.414 123.179 119.600 0.275 0.000 2.578 325 M HA 0.634 5.115 4.480 0.002 0.000 0.321 325 M C -0.477 175.747 176.300 -0.127 0.000 1.182 325 M CA -0.587 54.710 55.300 -0.006 0.000 0.965 325 M CB 2.126 34.631 32.600 -0.159 0.000 1.694 325 M HN 0.516 nan 8.290 nan 0.000 0.461 326 R N 0.678 121.143 120.500 -0.058 0.000 2.764 326 R HA 0.745 5.086 4.340 0.002 0.000 0.270 326 R C -1.632 174.624 176.300 -0.072 0.000 1.014 326 R CA -0.807 55.224 56.100 -0.116 0.000 0.904 326 R CB 1.980 32.186 30.300 -0.157 0.000 1.236 326 R HN 0.511 nan 8.270 nan 0.000 0.466 327 V N 1.170 121.044 119.914 -0.067 0.000 2.448 327 V HA 0.507 4.628 4.120 0.002 0.000 0.295 327 V C 0.168 176.279 176.094 0.028 0.000 1.025 327 V CA -1.091 61.201 62.300 -0.013 0.000 0.859 327 V CB 1.617 33.434 31.823 -0.011 0.000 0.988 327 V HN 0.885 nan 8.190 nan 0.000 0.431 328 A N 4.804 127.679 122.820 0.092 0.000 2.492 328 A HA 0.394 4.715 4.320 0.002 0.000 0.254 328 A C 0.973 178.677 177.584 0.201 0.000 1.091 328 A CA -0.129 52.044 52.037 0.225 0.000 0.768 328 A CB 0.166 19.356 19.000 0.317 0.000 1.028 328 A HN 0.757 nan 8.150 nan 0.000 0.498 329 K N 1.868 122.422 120.400 0.257 0.000 2.374 329 K HA 0.215 4.536 4.320 0.002 0.000 0.196 329 K C 0.778 177.435 176.600 0.095 0.000 1.023 329 K CA 0.891 57.267 56.287 0.150 0.000 1.103 329 K CB 0.536 33.114 32.500 0.130 0.000 0.848 329 K HN 0.865 nan 8.250 nan 0.000 0.528 330 G N 0.261 109.089 108.800 0.046 0.000 2.634 330 G HA2 0.264 4.225 3.960 0.002 0.000 0.309 330 G HA3 0.264 4.225 3.960 0.002 0.000 0.309 330 G C -1.577 172.903 174.900 -0.700 0.000 1.299 330 G CA -0.581 44.319 45.100 -0.335 0.000 0.798 330 G HN -0.142 nan 8.290 nan 0.000 0.490 331 E N 0.187 119.906 120.200 -0.801 0.000 2.146 331 E HA 0.598 4.949 4.350 0.002 0.000 0.282 331 E C -1.169 174.877 176.600 -0.924 0.000 0.989 331 E CA -0.048 55.959 56.400 -0.655 0.000 0.799 331 E CB 1.408 30.901 29.700 -0.344 0.000 1.088 331 E HN 0.280 nan 8.360 nan 0.000 0.397 332 F N 0.379 120.290 119.950 -0.066 0.000 2.664 332 F HA 0.464 4.993 4.527 0.002 0.000 0.329 332 F C 0.322 176.040 175.800 -0.137 0.000 1.090 332 F CA -1.035 56.932 58.000 -0.056 0.000 0.978 332 F CB 1.825 40.854 39.000 0.048 0.000 1.378 332 F HN 0.217 nan 8.300 nan 0.000 0.495 333 E N 0.689 120.908 120.200 0.032 0.000 2.304 333 E HA 0.642 4.993 4.350 0.002 0.000 0.277 333 E C -2.215 174.262 176.600 -0.204 0.000 0.898 333 E CA -0.568 55.788 56.400 -0.072 0.000 0.764 333 E CB 2.406 32.075 29.700 -0.052 0.000 1.216 333 E HN 0.435 nan 8.360 nan 0.000 0.419 334 V N 5.140 124.937 119.914 -0.196 0.000 2.482 334 V HA 0.219 4.341 4.120 0.002 0.000 0.295 334 V C -0.218 175.848 176.094 -0.046 0.000 1.026 334 V CA -0.539 61.610 62.300 -0.252 0.000 0.856 334 V CB 1.360 32.912 31.823 -0.453 0.000 1.001 334 V HN 0.936 nan 8.190 nan 0.000 0.424 335 Q N 3.372 123.182 119.800 0.016 0.000 2.453 335 Q HA -0.288 4.053 4.340 0.002 0.000 0.294 335 Q C 1.344 177.352 176.000 0.013 0.000 1.295 335 Q CA 0.927 56.737 55.803 0.012 0.000 0.853 335 Q CB -1.320 27.436 28.738 0.030 0.000 1.193 335 Q HN 1.634 nan 8.270 nan 0.000 0.461 336 G N -0.487 108.313 108.800 0.000 0.000 2.304 336 G HA2 -0.400 3.561 3.960 0.002 0.000 0.252 336 G HA3 -0.400 3.561 3.960 0.002 0.000 0.252 336 G C -0.097 174.805 174.900 0.002 0.000 1.014 336 G CA 0.591 45.687 45.100 -0.006 0.000 0.619 336 G HN 0.712 nan 8.290 nan 0.000 0.525 337 H N 0.736 119.775 119.070 -0.052 0.000 2.690 337 H HA 0.635 5.192 4.556 0.002 0.000 0.314 337 H C 0.689 175.973 175.328 -0.075 0.000 1.069 337 H CA -0.507 55.512 56.048 -0.047 0.000 1.436 337 H CB 0.510 30.249 29.762 -0.039 0.000 1.462 337 H HN 0.307 nan 8.280 nan 0.000 0.511 338 R N 4.669 125.109 120.500 -0.101 0.000 2.340 338 R HA 0.279 4.620 4.340 0.002 0.000 0.300 338 R C -1.073 175.218 176.300 -0.015 0.000 1.069 338 R CA -0.130 55.905 56.100 -0.109 0.000 0.984 338 R CB 0.125 30.294 30.300 -0.218 0.000 1.003 338 R HN 0.648 nan 8.270 nan 0.000 0.459 339 I N 4.681 125.208 120.570 -0.072 0.000 2.378 339 I HA 0.265 4.437 4.170 0.002 0.000 0.291 339 I C -0.270 175.746 176.117 -0.168 0.000 0.992 339 I CA -0.862 60.453 61.300 0.024 0.000 1.154 339 I CB 1.478 39.595 38.000 0.196 0.000 1.315 339 I HN 0.695 nan 8.210 nan 0.000 0.448 340 H N 3.403 122.522 119.070 0.081 0.000 2.502 340 H HA 0.248 4.805 4.556 0.002 0.000 0.338 340 H C -0.285 175.063 175.328 0.034 0.000 1.155 340 H CA -0.699 55.362 56.048 0.023 0.000 1.237 340 H CB 1.044 30.810 29.762 0.006 0.000 1.534 340 H HN 0.495 nan 8.280 nan 0.000 0.523 341 E N 0.806 121.074 120.200 0.113 0.000 2.452 341 E HA 0.126 4.477 4.350 0.002 0.000 0.261 341 E C 0.683 177.333 176.600 0.084 0.000 0.987 341 E CA 0.944 57.389 56.400 0.074 0.000 0.926 341 E CB 0.032 29.745 29.700 0.022 0.000 0.934 341 E HN 0.910 nan 8.360 nan 0.000 0.452 342 G N 3.863 112.708 108.800 0.075 0.000 2.241 342 G HA2 -0.236 3.726 3.960 0.002 0.000 0.244 342 G HA3 -0.236 3.726 3.960 0.002 0.000 0.244 342 G C -0.078 174.852 174.900 0.049 0.000 0.998 342 G CA 0.127 45.259 45.100 0.052 0.000 0.621 342 G HN 0.653 nan 8.290 nan 0.000 0.519 343 D N 0.556 121.000 120.400 0.074 0.000 2.399 343 D HA 0.485 5.126 4.640 0.002 0.000 0.241 343 D C 0.972 177.282 176.300 0.018 0.000 1.133 343 D CA 0.025 54.055 54.000 0.050 0.000 0.890 343 D CB 0.751 41.609 40.800 0.095 0.000 1.201 343 D HN 0.307 nan 8.370 nan 0.000 0.432 344 L N 1.614 122.809 121.223 -0.047 0.000 2.312 344 L HA 0.377 4.718 4.340 0.002 0.000 0.281 344 L C -0.398 176.423 176.870 -0.082 0.000 1.070 344 L CA -0.697 54.098 54.840 -0.076 0.000 0.805 344 L CB 1.282 43.248 42.059 -0.156 0.000 1.174 344 L HN 0.010 nan 8.230 nan 0.000 0.434 345 V N 2.587 122.488 119.914 -0.021 0.000 2.540 345 V HA 0.792 4.913 4.120 0.002 0.000 0.302 345 V C -0.099 176.043 176.094 0.080 0.000 1.035 345 V CA -0.506 61.815 62.300 0.033 0.000 0.873 345 V CB 1.569 33.469 31.823 0.128 0.000 0.992 345 V HN 0.871 nan 8.190 nan 0.000 0.428 346 A N 3.509 126.297 122.820 -0.055 0.000 2.469 346 A HA 1.036 5.357 4.320 0.002 0.000 0.299 346 A C -0.468 176.818 177.584 -0.497 0.000 1.098 346 A CA -0.298 51.629 52.037 -0.185 0.000 0.737 346 A CB 1.997 20.946 19.000 -0.085 0.000 1.312 346 A HN 1.426 nan 8.150 nan 0.000 0.414 347 A N 0.039 122.375 122.820 -0.807 0.000 2.380 347 A HA 0.855 5.176 4.320 0.002 0.000 0.315 347 A C -0.281 177.140 177.584 -0.271 0.000 1.101 347 A CA -0.195 51.387 52.037 -0.758 0.000 0.771 347 A CB 1.521 19.645 19.000 -1.459 0.000 1.287 347 A HN 1.801 nan 8.150 nan 0.000 0.436 348 S N 1.606 117.242 115.700 -0.106 0.000 2.789 348 S HA 0.558 5.029 4.470 0.002 0.000 0.286 348 S C -2.353 172.258 174.600 0.017 0.000 1.153 348 S CA -1.245 56.949 58.200 -0.010 0.000 1.084 348 S CB 1.288 64.491 63.200 0.004 0.000 1.036 348 S HN 0.324 nan 8.310 nan 0.000 0.484 349 P HA -0.020 nan 4.420 nan 0.000 0.217 349 P C 1.497 178.747 177.300 -0.083 0.000 1.150 349 P CA 1.327 64.404 63.100 -0.039 0.000 0.832 349 P CB 0.134 31.790 31.700 -0.073 0.000 0.787 350 A N -0.325 122.456 122.820 -0.065 0.000 1.883 350 A HA -0.209 4.113 4.320 0.002 0.000 0.217 350 A C 2.081 179.632 177.584 -0.055 0.000 1.186 350 A CA 1.766 53.754 52.037 -0.081 0.000 0.624 350 A CB -1.502 17.452 19.000 -0.077 0.000 0.822 350 A HN 0.040 nan 8.150 nan 0.000 0.444 351 I N -0.446 120.112 120.570 -0.021 0.000 2.235 351 I HA -0.087 4.084 4.170 0.002 0.000 0.241 351 I C 2.586 178.730 176.117 0.045 0.000 1.085 351 I CA 1.537 62.843 61.300 0.011 0.000 1.378 351 I CB -1.643 36.366 38.000 0.016 0.000 1.076 351 I HN 0.208 nan 8.210 nan 0.000 0.415 352 S N 1.587 117.323 115.700 0.061 0.000 2.382 352 S HA -0.147 4.324 4.470 0.002 0.000 0.228 352 S C 1.624 176.330 174.600 0.176 0.000 1.027 352 S CA 1.159 59.441 58.200 0.137 0.000 0.991 352 S CB -0.355 62.944 63.200 0.165 0.000 0.823 352 S HN 0.436 nan 8.310 nan 0.000 0.469 353 N N 1.135 119.829 118.700 -0.010 0.000 2.519 353 N HA -0.014 4.727 4.740 0.002 0.000 0.186 353 N C 0.962 176.351 175.510 -0.203 0.000 1.062 353 N CA 0.668 53.572 53.050 -0.243 0.000 0.910 353 N CB -0.042 38.221 38.487 -0.372 0.000 0.958 353 N HN 0.415 nan 8.380 nan 0.000 0.445 354 R N -0.201 120.316 120.500 0.027 0.000 2.577 354 R HA 0.306 4.647 4.340 0.002 0.000 0.344 354 R C -0.156 176.229 176.300 0.141 0.000 1.037 354 R CA -0.288 55.843 56.100 0.051 0.000 1.102 354 R CB 0.652 30.937 30.300 -0.025 0.000 1.313 354 R HN 0.127 nan 8.270 nan 0.000 0.561 355 I N 4.837 125.568 120.570 0.269 0.000 2.664 355 I HA -0.035 4.136 4.170 0.002 0.000 0.284 355 I C -0.943 175.239 176.117 0.108 0.000 1.154 355 I CA -1.152 60.242 61.300 0.158 0.000 1.402 355 I CB 0.855 38.941 38.000 0.144 0.000 1.395 355 I HN -0.124 nan 8.210 nan 0.000 0.545 356 P HA -0.194 nan 4.420 nan 0.000 0.218 356 P C 0.885 178.161 177.300 -0.040 0.000 1.148 356 P CA 1.424 64.521 63.100 -0.006 0.000 0.822 356 P CB 0.293 31.984 31.700 -0.015 0.000 0.784 357 E N -0.253 119.916 120.200 -0.051 0.000 2.268 357 E HA -0.110 4.241 4.350 0.002 0.000 0.195 357 E C 1.478 177.979 176.600 -0.165 0.000 0.995 357 E CA 1.066 57.418 56.400 -0.079 0.000 0.836 357 E CB -0.510 29.159 29.700 -0.052 0.000 0.763 357 E HN 0.346 nan 8.360 nan 0.000 0.491 358 D N -1.129 119.097 120.400 -0.290 0.000 2.394 358 D HA 0.039 4.681 4.640 0.002 0.000 0.226 358 D C -0.296 175.482 176.300 -0.870 0.000 0.990 358 D CA 0.505 54.115 54.000 -0.650 0.000 0.902 358 D CB 0.269 40.481 40.800 -0.980 0.000 1.038 358 D HN 0.103 nan 8.370 nan 0.000 0.499 359 F N 1.082 121.023 119.950 -0.016 0.000 2.451 359 F HA 0.374 4.902 4.527 0.002 0.000 0.367 359 F C -2.385 173.369 175.800 -0.077 0.000 1.100 359 F CA -2.784 55.188 58.000 -0.047 0.000 1.171 359 F CB 1.247 40.237 39.000 -0.017 0.000 1.405 359 F HN -0.375 nan 8.300 nan 0.000 0.482 360 P HA -0.053 nan 4.420 nan 0.000 0.261 360 P C -0.209 177.086 177.300 -0.009 0.000 1.173 360 P CA 0.746 63.838 63.100 -0.014 0.000 0.760 360 P CB 0.353 32.032 31.700 -0.034 0.000 0.783 361 D N 2.820 123.208 120.400 -0.021 0.000 2.737 361 D HA -0.138 4.504 4.640 0.002 0.000 0.238 361 D C -1.143 175.123 176.300 -0.057 0.000 1.157 361 D CA 0.275 54.261 54.000 -0.023 0.000 0.694 361 D CB -0.758 40.043 40.800 0.002 0.000 1.021 361 D HN 0.382 nan 8.370 nan 0.000 0.420 362 P HA -0.195 nan 4.420 nan 0.000 0.218 362 P C 0.998 178.142 177.300 -0.260 0.000 1.146 362 P CA 1.356 64.332 63.100 -0.207 0.000 0.813 362 P CB 0.102 31.625 31.700 -0.295 0.000 0.778 363 H N -1.177 117.912 119.070 0.032 0.000 2.539 363 H HA 0.200 4.757 4.556 0.002 0.000 0.269 363 H C 0.223 175.586 175.328 0.059 0.000 0.980 363 H CA 0.005 56.069 56.048 0.027 0.000 1.152 363 H CB -0.064 29.718 29.762 0.033 0.000 1.407 363 H HN 0.242 nan 8.280 nan 0.000 0.564 364 D N 0.630 121.106 120.400 0.127 0.000 2.175 364 D HA 0.039 4.680 4.640 0.002 0.000 0.248 364 D C -0.285 176.087 176.300 0.120 0.000 1.047 364 D CA -0.574 53.512 54.000 0.143 0.000 0.883 364 D CB 1.492 42.352 40.800 0.100 0.000 1.180 364 D HN 0.009 nan 8.370 nan 0.000 0.438 365 F N 2.401 122.344 119.950 -0.011 0.000 2.434 365 F HA 0.232 4.761 4.527 0.002 0.000 0.358 365 F C -0.503 175.209 175.800 -0.147 0.000 1.136 365 F CA -0.316 57.610 58.000 -0.124 0.000 1.157 365 F CB 0.250 39.042 39.000 -0.346 0.000 1.167 365 F HN -0.043 nan 8.300 nan 0.000 0.539 366 V N 9.481 129.089 119.914 -0.511 0.000 2.454 366 V HA 0.185 4.307 4.120 0.002 0.000 0.267 366 V C -1.882 173.923 176.094 -0.482 0.000 0.993 366 V CA -1.108 60.940 62.300 -0.420 0.000 0.836 366 V CB 1.114 32.801 31.823 -0.227 0.000 1.055 366 V HN 0.563 nan 8.190 nan 0.000 0.452 367 P HA -0.142 nan 4.420 nan 0.000 0.219 367 P C 1.610 178.823 177.300 -0.146 0.000 1.146 367 P CA 1.519 64.449 63.100 -0.283 0.000 0.808 367 P CB 0.358 31.903 31.700 -0.258 0.000 0.779 368 A N 0.739 123.447 122.820 -0.186 0.000 2.178 368 A HA -0.190 4.131 4.320 0.002 0.000 0.218 368 A C 2.097 179.551 177.584 -0.217 0.000 1.157 368 A CA 1.044 52.995 52.037 -0.144 0.000 0.689 368 A CB -1.129 17.805 19.000 -0.110 0.000 0.787 368 A HN 0.283 nan 8.150 nan 0.000 0.465 369 R N -2.064 118.205 120.500 -0.385 0.000 2.328 369 R HA -0.067 4.274 4.340 0.002 0.000 0.207 369 R C 0.652 176.570 176.300 -0.637 0.000 1.056 369 R CA 1.357 57.154 56.100 -0.505 0.000 1.016 369 R CB -0.492 29.455 30.300 -0.588 0.000 0.872 369 R HN 0.514 nan 8.270 nan 0.000 0.471 370 Y N 0.901 121.116 120.300 -0.141 0.000 2.449 370 Y HA 0.319 4.870 4.550 0.002 0.000 0.254 370 Y C 0.371 176.191 175.900 -0.134 0.000 1.140 370 Y CA -0.707 57.290 58.100 -0.172 0.000 1.272 370 Y CB 0.302 38.639 38.460 -0.205 0.000 1.114 370 Y HN 0.086 nan 8.280 nan 0.000 0.525 371 E N 0.425 120.611 120.200 -0.024 0.000 2.351 371 E HA 0.118 4.469 4.350 0.002 0.000 0.255 371 E C -0.074 176.498 176.600 -0.047 0.000 1.188 371 E CA -0.579 55.804 56.400 -0.028 0.000 0.940 371 E CB 0.478 30.157 29.700 -0.035 0.000 1.094 371 E HN 0.015 nan 8.360 nan 0.000 0.474 372 Q N 1.394 121.171 119.800 -0.039 0.000 2.306 372 Q HA 0.124 4.466 4.340 0.002 0.000 0.241 372 Q C -1.580 174.393 176.000 -0.044 0.000 0.948 372 Q CA -1.245 54.533 55.803 -0.041 0.000 0.886 372 Q CB 0.609 29.328 28.738 -0.033 0.000 1.227 372 Q HN 0.435 nan 8.270 nan 0.000 0.457 373 P HA 0.195 nan 4.420 nan 0.000 0.262 373 P C 0.410 177.674 177.300 -0.059 0.000 1.304 373 P CA 0.143 63.215 63.100 -0.046 0.000 0.859 373 P CB 0.569 32.246 31.700 -0.039 0.000 1.310 374 R N 1.239 121.694 120.500 -0.076 0.000 2.062 374 R HA -0.074 4.267 4.340 0.002 0.000 0.229 374 R C 1.009 177.249 176.300 -0.101 0.000 1.128 374 R CA 0.968 57.009 56.100 -0.097 0.000 0.960 374 R CB -0.800 29.422 30.300 -0.131 0.000 0.855 374 R HN 0.314 nan 8.270 nan 0.000 0.432 375 Q N 0.696 120.438 119.800 -0.097 0.000 2.368 375 Q HA -0.285 4.057 4.340 0.002 0.000 0.352 375 Q C -0.180 175.769 176.000 -0.085 0.000 1.301 375 Q CA 1.109 56.866 55.803 -0.077 0.000 1.059 375 Q CB -1.370 27.329 28.738 -0.065 0.000 1.281 375 Q HN 0.470 nan 8.270 nan 0.000 0.406 376 E N 1.006 121.135 120.200 -0.119 0.000 2.209 376 E HA -0.227 4.124 4.350 0.002 0.000 0.196 376 E C 1.451 178.080 176.600 0.048 0.000 0.993 376 E CA 1.351 57.729 56.400 -0.037 0.000 0.819 376 E CB 0.063 29.764 29.700 0.002 0.000 0.745 376 E HN 0.835 nan 8.360 nan 0.000 0.477 377 D N 0.623 120.941 120.400 -0.136 0.000 2.149 377 D HA -0.160 4.481 4.640 0.002 0.000 0.201 377 D C 1.984 178.150 176.300 -0.222 0.000 0.972 377 D CA 0.556 54.237 54.000 -0.531 0.000 0.835 377 D CB -0.312 39.621 40.800 -1.445 0.000 0.966 377 D HN 0.146 nan 8.370 nan 0.000 0.476 378 L N 0.130 121.250 121.223 -0.173 0.000 2.131 378 L HA 0.121 4.462 4.340 0.002 0.000 0.206 378 L C 2.242 179.065 176.870 -0.078 0.000 1.087 378 L CA 1.033 55.800 54.840 -0.121 0.000 0.767 378 L CB -0.348 41.646 42.059 -0.109 0.000 0.917 378 L HN -0.004 nan 8.230 nan 0.000 0.441 379 L N -0.763 120.426 121.223 -0.056 0.000 2.554 379 L HA 0.059 4.400 4.340 0.002 0.000 0.226 379 L C 0.313 177.169 176.870 -0.023 0.000 1.137 379 L CA 0.210 55.024 54.840 -0.043 0.000 0.863 379 L CB -0.187 41.840 42.059 -0.052 0.000 0.985 379 L HN 0.269 nan 8.230 nan 0.000 0.451 380 N N 0.127 118.837 118.700 0.017 0.000 2.696 380 N HA 0.108 4.849 4.740 0.002 0.000 0.308 380 N C 0.944 176.533 175.510 0.132 0.000 1.915 380 N CA -0.085 53.011 53.050 0.078 0.000 0.906 380 N CB 0.931 39.453 38.487 0.058 0.000 1.284 380 N HN 0.163 nan 8.380 nan 0.000 0.488 381 R N 0.218 120.675 120.500 -0.071 0.000 2.113 381 R HA -0.148 4.193 4.340 0.002 0.000 0.244 381 R C 0.625 176.744 176.300 -0.301 0.000 1.142 381 R CA 2.031 57.944 56.100 -0.313 0.000 0.953 381 R CB 0.009 29.856 30.300 -0.755 0.000 0.860 381 R HN 0.364 nan 8.270 nan 0.000 0.438 382 W N -0.509 120.894 121.300 0.171 0.000 3.180 382 W HA 0.082 4.743 4.660 0.002 0.000 0.254 382 W C 1.618 178.284 176.519 0.245 0.000 1.318 382 W CA 0.608 58.069 57.345 0.194 0.000 1.608 382 W CB 0.390 29.981 29.460 0.218 0.000 1.124 382 W HN 0.253 nan 8.180 nan 0.000 0.694 383 T N -5.899 108.908 114.554 0.421 0.000 2.959 383 T HA 0.021 4.372 4.350 0.002 0.000 0.254 383 T C 0.017 175.005 174.700 0.481 0.000 1.003 383 T CA -0.356 62.008 62.100 0.439 0.000 0.950 383 T CB -0.359 68.756 68.868 0.412 0.000 1.090 383 T HN 0.029 nan 8.240 nan 0.000 0.503 384 W N 4.066 125.565 121.300 0.331 0.000 2.360 384 W HA 0.575 5.237 4.660 0.003 0.000 0.344 384 W C -0.146 176.390 176.519 0.028 0.000 1.025 384 W CA -1.783 55.649 57.345 0.145 0.000 1.480 384 W CB 0.245 29.825 29.460 0.200 0.000 1.350 384 W HN 0.358 nan 8.180 nan 0.000 0.382 385 I N 5.425 125.810 120.570 -0.310 0.000 2.979 385 I HA 0.340 4.511 4.170 0.002 0.000 0.337 385 I C -1.644 174.248 176.117 -0.376 0.000 1.453 385 I CA -1.737 59.401 61.300 -0.270 0.000 0.891 385 I CB 0.828 38.787 38.000 -0.068 0.000 1.887 385 I HN 0.026 nan 8.210 nan 0.000 0.546 386 P HA -0.081 nan 4.420 nan 0.000 0.218 386 P C 0.907 177.917 177.300 -0.484 0.000 1.149 386 P CA 1.388 64.093 63.100 -0.660 0.000 0.817 386 P CB 0.045 31.158 31.700 -0.979 0.000 0.785 387 F N -0.372 119.450 119.950 -0.214 0.000 2.641 387 F HA 0.406 4.934 4.527 0.002 0.000 0.302 387 F C 1.812 177.595 175.800 -0.029 0.000 1.098 387 F CA 0.555 58.515 58.000 -0.067 0.000 1.318 387 F CB -0.307 38.677 39.000 -0.028 0.000 1.035 387 F HN 0.067 nan 8.300 nan 0.000 0.551 388 G N 0.879 109.713 108.800 0.057 0.000 2.584 388 G HA2 0.235 4.197 3.960 0.002 0.000 0.229 388 G HA3 0.235 4.197 3.960 0.002 0.000 0.229 388 G C -0.588 174.092 174.900 -0.366 0.000 1.320 388 G CA -0.331 44.733 45.100 -0.060 0.000 0.891 388 G HN 0.954 nan 8.290 nan 0.000 0.573 389 A N -2.354 120.132 122.820 -0.556 0.000 2.566 389 A HA 1.090 5.411 4.320 0.002 0.000 0.290 389 A C 1.301 178.874 177.584 -0.018 0.000 1.071 389 A CA 1.315 53.120 52.037 -0.386 0.000 0.658 389 A CB 0.584 19.231 19.000 -0.588 0.000 1.285 389 A HN 3.185 nan 8.150 nan 0.000 0.427 390 G N 1.000 109.835 108.800 0.058 0.000 2.582 390 G HA2 -0.268 3.693 3.960 0.002 0.000 0.288 390 G HA3 -0.268 3.693 3.960 0.002 0.000 0.288 390 G C 1.050 175.990 174.900 0.066 0.000 1.247 390 G CA 1.599 46.820 45.100 0.201 0.000 0.972 390 G HN 2.095 nan 8.290 nan 0.000 0.557 391 R N 0.299 120.778 120.500 -0.036 0.000 2.241 391 R HA -0.048 4.293 4.340 0.002 0.000 0.224 391 R C 1.470 177.649 176.300 -0.201 0.000 1.101 391 R CA 2.050 58.038 56.100 -0.187 0.000 0.995 391 R CB -0.345 29.757 30.300 -0.331 0.000 0.870 391 R HN 0.714 nan 8.270 nan 0.000 0.463 392 H N 0.845 120.026 119.070 0.184 0.000 2.529 392 H HA 0.169 4.726 4.556 0.002 0.000 0.277 392 H C 0.156 175.604 175.328 0.199 0.000 1.004 392 H CA -0.400 55.773 56.048 0.209 0.000 1.167 392 H CB -0.045 29.901 29.762 0.307 0.000 1.445 392 H HN 0.165 nan 8.280 nan 0.000 0.554 393 R N 1.419 122.034 120.500 0.192 0.000 2.537 393 R HA -0.035 4.306 4.340 0.002 0.000 0.281 393 R C 0.084 176.468 176.300 0.140 0.000 0.988 393 R CA -0.030 56.146 56.100 0.127 0.000 1.077 393 R CB 0.107 30.429 30.300 0.037 0.000 0.932 393 R HN 0.267 nan 8.270 nan 0.000 0.409 394 C N 5.324 124.728 119.300 0.174 0.000 2.437 394 C HA -0.047 4.414 4.460 0.002 0.000 0.399 394 C C 2.047 177.079 174.990 0.069 0.000 1.478 394 C CA 0.026 59.144 59.018 0.166 0.000 1.538 394 C CB -0.673 27.229 27.740 0.269 0.000 2.506 394 C HN 0.851 nan 8.230 nan 0.000 0.603 395 V N 6.193 126.160 119.914 0.089 0.000 2.809 395 V HA 0.114 4.236 4.120 0.002 0.000 0.256 395 V C 1.991 178.126 176.094 0.069 0.000 1.080 395 V CA 2.442 64.785 62.300 0.071 0.000 1.102 395 V CB -0.447 31.430 31.823 0.090 0.000 0.705 395 V HN 1.116 nan 8.190 nan 0.000 0.475 396 G N -1.687 107.151 108.800 0.063 0.000 3.284 396 G HA2 0.261 4.222 3.960 0.002 0.000 0.236 396 G HA3 0.261 4.222 3.960 0.002 0.000 0.236 396 G C 1.449 176.379 174.900 0.050 0.000 1.158 396 G CA 0.621 45.768 45.100 0.077 0.000 0.774 396 G HN 0.619 nan 8.290 nan 0.000 0.545 397 A N 1.619 124.346 122.820 -0.156 0.000 1.869 397 A HA 0.051 4.372 4.320 0.002 0.000 0.218 397 A C 2.820 180.230 177.584 -0.290 0.000 1.203 397 A CA 2.501 54.194 52.037 -0.574 0.000 0.638 397 A CB -0.971 17.493 19.000 -0.893 0.000 0.831 397 A HN 0.840 nan 8.150 nan 0.000 0.450 398 A N -1.518 121.222 122.820 -0.134 0.000 1.917 398 A HA -0.122 4.199 4.320 0.002 0.000 0.219 398 A C 2.120 179.727 177.584 0.038 0.000 1.182 398 A CA 1.850 53.862 52.037 -0.042 0.000 0.633 398 A CB -0.781 18.224 19.000 0.008 0.000 0.819 398 A HN 0.795 nan 8.150 nan 0.000 0.448 399 F N 0.823 120.752 119.950 -0.034 0.000 2.102 399 F HA -0.046 4.482 4.527 0.002 0.000 0.298 399 F C 2.528 178.334 175.800 0.010 0.000 1.105 399 F CA 1.355 59.354 58.000 -0.002 0.000 1.239 399 F CB -0.383 38.611 39.000 -0.011 0.000 0.991 399 F HN 0.252 nan 8.300 nan 0.000 0.474 400 A N 0.736 123.674 122.820 0.197 0.000 1.908 400 A HA -0.168 4.153 4.320 0.002 0.000 0.218 400 A C 2.256 179.876 177.584 0.059 0.000 1.181 400 A CA 2.058 54.188 52.037 0.156 0.000 0.627 400 A CB -1.241 17.944 19.000 0.307 0.000 0.818 400 A HN 0.526 nan 8.150 nan 0.000 0.445 401 I N -0.851 119.747 120.570 0.047 0.000 2.202 401 I HA -0.259 3.912 4.170 0.002 0.000 0.242 401 I C 2.744 178.850 176.117 -0.017 0.000 1.091 401 I CA 1.573 62.899 61.300 0.044 0.000 1.368 401 I CB -0.305 37.705 38.000 0.017 0.000 1.058 401 I HN 0.414 nan 8.210 nan 0.000 0.410 402 M N 0.793 120.342 119.600 -0.085 0.000 2.086 402 M HA -0.280 4.201 4.480 0.002 0.000 0.261 402 M C 2.331 178.540 176.300 -0.151 0.000 1.067 402 M CA 1.986 57.216 55.300 -0.115 0.000 1.116 402 M CB -0.779 31.728 32.600 -0.154 0.000 1.348 402 M HN 0.304 nan 8.290 nan 0.000 0.407 403 Q N 0.068 119.694 119.800 -0.291 0.000 2.061 403 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 403 Q C 1.985 177.952 176.000 -0.055 0.000 0.984 403 Q CA 2.016 57.663 55.803 -0.260 0.000 0.846 403 Q CB -0.143 28.375 28.738 -0.367 0.000 0.902 403 Q HN 0.526 nan 8.270 nan 0.000 0.421 404 I N 1.074 121.657 120.570 0.022 0.000 2.208 404 I HA -0.287 3.885 4.170 0.002 0.000 0.245 404 I C 2.157 178.424 176.117 0.251 0.000 1.097 404 I CA 1.643 63.047 61.300 0.174 0.000 1.363 404 I CB -0.871 37.217 38.000 0.146 0.000 1.051 404 I HN 0.316 nan 8.210 nan 0.000 0.413 405 K N 0.622 121.103 120.400 0.134 0.000 2.057 405 K HA -0.097 4.224 4.320 0.002 0.000 0.206 405 K C 2.221 178.919 176.600 0.163 0.000 1.050 405 K CA 1.443 57.821 56.287 0.152 0.000 0.935 405 K CB -0.136 32.420 32.500 0.093 0.000 0.715 405 K HN 0.274 nan 8.250 nan 0.000 0.439 406 A N 1.739 124.613 122.820 0.089 0.000 1.877 406 A HA -0.142 4.179 4.320 0.002 0.000 0.216 406 A C 2.148 179.757 177.584 0.042 0.000 1.186 406 A CA 1.212 53.289 52.037 0.066 0.000 0.620 406 A CB -0.596 18.406 19.000 0.004 0.000 0.822 406 A HN 0.145 nan 8.150 nan 0.000 0.443 407 I N -1.699 118.876 120.570 0.010 0.000 2.127 407 I HA -0.281 3.890 4.170 0.002 0.000 0.241 407 I C 2.246 178.267 176.117 -0.161 0.000 1.075 407 I CA 1.703 62.947 61.300 -0.094 0.000 1.334 407 I CB -0.434 37.466 38.000 -0.166 0.000 1.040 407 I HN 0.328 nan 8.210 nan 0.000 0.405 408 F N 0.369 120.360 119.950 0.068 0.000 2.407 408 F HA -0.115 4.414 4.527 0.002 0.000 0.299 408 F C 2.698 178.541 175.800 0.071 0.000 1.097 408 F CA 0.814 58.856 58.000 0.070 0.000 1.422 408 F CB -0.511 38.508 39.000 0.032 0.000 1.067 408 F HN -0.055 nan 8.300 nan 0.000 0.539 409 S N -0.219 115.597 115.700 0.193 0.000 2.382 409 S HA -0.127 4.345 4.470 0.002 0.000 0.228 409 S C 2.242 176.806 174.600 -0.060 0.000 1.027 409 S CA 1.186 59.445 58.200 0.098 0.000 0.991 409 S CB -0.339 62.947 63.200 0.144 0.000 0.823 409 S HN 0.138 nan 8.310 nan 0.000 0.469 410 V N 1.797 121.690 119.914 -0.034 0.000 2.302 410 V HA -0.043 4.079 4.120 0.002 0.000 0.243 410 V C 2.168 178.277 176.094 0.025 0.000 1.036 410 V CA 1.254 63.521 62.300 -0.054 0.000 1.020 410 V CB -0.666 31.120 31.823 -0.061 0.000 0.657 410 V HN 0.387 nan 8.190 nan 0.000 0.453 411 L N -0.349 120.909 121.223 0.059 0.000 1.994 411 L HA -0.181 4.160 4.340 0.002 0.000 0.208 411 L C 2.346 179.454 176.870 0.397 0.000 1.071 411 L CA 1.649 56.619 54.840 0.217 0.000 0.745 411 L CB -0.562 41.575 42.059 0.130 0.000 0.892 411 L HN 0.296 nan 8.230 nan 0.000 0.431 412 L N -0.875 120.555 121.223 0.346 0.000 2.465 412 L HA -0.085 4.256 4.340 0.002 0.000 0.224 412 L C 2.596 179.607 176.870 0.234 0.000 1.145 412 L CA 0.386 55.446 54.840 0.367 0.000 0.834 412 L CB -0.448 41.796 42.059 0.309 0.000 0.944 412 L HN 0.254 nan 8.230 nan 0.000 0.451 413 R N -0.176 120.402 120.500 0.131 0.000 2.173 413 R HA 0.009 4.350 4.340 0.002 0.000 0.208 413 R C 1.729 178.035 176.300 0.011 0.000 1.035 413 R CA 0.620 56.746 56.100 0.043 0.000 1.004 413 R CB 0.230 30.486 30.300 -0.072 0.000 0.917 413 R HN 0.386 nan 8.270 nan 0.000 0.462 414 E N -0.719 119.499 120.200 0.030 0.000 2.162 414 E HA 0.078 4.430 4.350 0.002 0.000 0.193 414 E C 0.106 176.519 176.600 -0.312 0.000 0.953 414 E CA 0.756 57.086 56.400 -0.117 0.000 0.849 414 E CB 0.196 29.881 29.700 -0.025 0.000 0.810 414 E HN 0.124 nan 8.360 nan 0.000 0.470 415 Y N 0.680 121.012 120.300 0.052 0.000 2.598 415 Y HA 0.283 4.834 4.550 0.002 0.000 0.340 415 Y C 0.101 175.927 175.900 -0.123 0.000 1.038 415 Y CA -1.181 56.869 58.100 -0.083 0.000 1.100 415 Y CB 1.448 39.777 38.460 -0.220 0.000 1.281 415 Y HN -0.168 nan 8.280 nan 0.000 0.488 416 E N 0.918 121.055 120.200 -0.105 0.000 2.238 416 E HA 0.664 5.015 4.350 0.002 0.000 0.267 416 E C -1.951 174.514 176.600 -0.224 0.000 0.887 416 E CA -0.737 55.682 56.400 0.033 0.000 0.769 416 E CB 1.946 31.679 29.700 0.056 0.000 1.187 416 E HN 0.327 nan 8.360 nan 0.000 0.416 417 F N 0.591 120.732 119.950 0.318 0.000 2.538 417 F HA 0.469 4.997 4.527 0.002 0.000 0.325 417 F C -0.014 175.857 175.800 0.120 0.000 1.066 417 F CA -0.841 57.285 58.000 0.210 0.000 0.946 417 F CB 2.023 41.162 39.000 0.231 0.000 1.199 417 F HN 0.624 nan 8.300 nan 0.000 0.473 418 E N 1.022 121.352 120.200 0.217 0.000 2.372 418 E HA 0.518 4.869 4.350 0.002 0.000 0.279 418 E C -1.573 175.068 176.600 0.069 0.000 0.946 418 E CA -1.074 55.384 56.400 0.096 0.000 0.769 418 E CB 1.903 31.613 29.700 0.016 0.000 1.230 418 E HN 0.553 nan 8.360 nan 0.000 0.442 419 M N 1.575 121.197 119.600 0.036 0.000 2.249 419 M HA 0.218 4.699 4.480 0.002 0.000 0.340 419 M C 0.557 176.921 176.300 0.106 0.000 1.166 419 M CA 0.366 55.712 55.300 0.076 0.000 1.115 419 M CB 0.841 33.504 32.600 0.105 0.000 1.606 419 M HN 0.841 nan 8.290 nan 0.000 0.448 420 A N 2.962 125.872 122.820 0.149 0.000 2.390 420 A HA 0.217 4.539 4.320 0.002 0.000 0.232 420 A C 0.319 177.938 177.584 0.059 0.000 1.233 420 A CA 0.099 52.175 52.037 0.065 0.000 0.907 420 A CB 0.305 19.320 19.000 0.025 0.000 0.967 420 A HN 0.872 nan 8.150 nan 0.000 0.512 421 Q N -0.575 119.298 119.800 0.123 0.000 2.544 421 Q HA 0.413 4.754 4.340 0.002 0.000 0.291 421 Q C -2.921 173.114 176.000 0.058 0.000 1.068 421 Q CA -2.414 53.388 55.803 -0.001 0.000 0.785 421 Q CB 1.205 29.805 28.738 -0.229 0.000 1.481 421 Q HN -0.014 nan 8.270 nan 0.000 0.430 422 P HA 0.027 nan 4.420 nan 0.000 0.269 422 P C -2.127 175.231 177.300 0.096 0.000 1.209 422 P CA -0.852 62.264 63.100 0.026 0.000 0.776 422 P CB 0.215 31.906 31.700 -0.015 0.000 0.876 423 P HA -0.178 nan 4.420 nan 0.000 0.219 423 P C 0.651 178.086 177.300 0.225 0.000 1.146 423 P CA 1.443 64.683 63.100 0.233 0.000 0.808 423 P CB -0.005 31.761 31.700 0.111 0.000 0.779 424 E N -0.874 119.391 120.200 0.108 0.000 2.427 424 E HA -0.070 4.281 4.350 0.002 0.000 0.196 424 E C 1.840 178.457 176.600 0.028 0.000 1.028 424 E CA 0.952 57.403 56.400 0.084 0.000 0.864 424 E CB -0.803 28.926 29.700 0.048 0.000 0.813 424 E HN 0.325 nan 8.360 nan 0.000 0.514 425 S N -0.393 115.251 115.700 -0.092 0.000 2.522 425 S HA -0.070 4.401 4.470 0.002 0.000 0.227 425 S C 0.221 174.610 174.600 -0.351 0.000 0.986 425 S CA -0.043 58.007 58.200 -0.250 0.000 0.929 425 S CB -0.395 62.577 63.200 -0.380 0.000 0.769 425 S HN 0.169 nan 8.310 nan 0.000 0.529 426 Y N 3.769 124.062 120.300 -0.013 0.000 2.452 426 Y HA 0.551 5.102 4.550 0.002 0.000 0.348 426 Y C 0.788 176.732 175.900 0.072 0.000 0.985 426 Y CA -0.770 57.279 58.100 -0.085 0.000 1.214 426 Y CB 0.552 38.883 38.460 -0.216 0.000 1.136 426 Y HN 0.343 nan 8.280 nan 0.000 0.523 427 R N 0.886 121.502 120.500 0.193 0.000 2.733 427 R HA 0.509 4.850 4.340 0.002 0.000 0.272 427 R C -1.609 174.876 176.300 0.308 0.000 1.029 427 R CA -1.132 55.197 56.100 0.381 0.000 0.888 427 R CB 1.024 31.455 30.300 0.217 0.000 1.251 427 R HN 0.313 nan 8.270 nan 0.000 0.464 428 N N 0.469 119.345 118.700 0.293 0.000 2.508 428 N HA 0.141 4.882 4.740 0.002 0.000 0.285 428 N C -1.353 174.061 175.510 -0.160 0.000 1.144 428 N CA -0.198 52.874 53.050 0.036 0.000 0.978 428 N CB 1.159 39.540 38.487 -0.176 0.000 1.180 428 N HN 0.533 nan 8.380 nan 0.000 0.484 429 D N 0.087 120.359 120.400 -0.214 0.000 2.373 429 D HA 0.155 4.796 4.640 0.002 0.000 0.227 429 D C -0.518 175.607 176.300 -0.293 0.000 1.091 429 D CA -0.168 53.733 54.000 -0.165 0.000 0.840 429 D CB 0.139 40.892 40.800 -0.077 0.000 1.060 429 D HN 0.457 nan 8.370 nan 0.000 0.502 430 H N 1.048 120.095 119.070 -0.037 0.000 2.488 430 H HA 0.130 4.687 4.556 0.002 0.000 0.294 430 H C 1.555 176.802 175.328 -0.134 0.000 1.088 430 H CA 0.036 56.029 56.048 -0.091 0.000 1.086 430 H CB 0.648 30.348 29.762 -0.103 0.000 1.569 430 H HN 0.310 nan 8.280 nan 0.000 0.548 431 S N -0.426 115.250 115.700 -0.039 0.000 2.489 431 S HA 0.046 4.517 4.470 0.002 0.000 0.228 431 S C 0.844 175.381 174.600 -0.104 0.000 0.995 431 S CA 0.140 58.299 58.200 -0.069 0.000 0.934 431 S CB 0.362 63.526 63.200 -0.061 0.000 0.771 431 S HN 0.048 nan 8.310 nan 0.000 0.522 432 K N 0.213 120.541 120.400 -0.119 0.000 2.350 432 K HA 0.464 4.786 4.320 0.002 0.000 0.241 432 K C 0.735 177.211 176.600 -0.206 0.000 0.994 432 K CA -0.963 55.231 56.287 -0.154 0.000 0.839 432 K CB 0.788 33.201 32.500 -0.144 0.000 1.244 432 K HN 0.004 nan 8.250 nan 0.000 0.443 433 M N 0.261 119.672 119.600 -0.314 0.000 2.213 433 M HA -0.025 4.456 4.480 0.002 0.000 0.263 433 M C 0.640 176.778 176.300 -0.270 0.000 1.062 433 M CA 1.014 56.084 55.300 -0.383 0.000 1.105 433 M CB -0.311 31.733 32.600 -0.926 0.000 1.385 433 M HN 0.153 nan 8.290 nan 0.000 0.417 434 V N 2.146 121.887 119.914 -0.289 0.000 2.372 434 V HA 0.102 4.223 4.120 0.002 0.000 0.261 434 V C 0.268 176.242 176.094 -0.200 0.000 1.055 434 V CA -0.634 61.465 62.300 -0.335 0.000 0.930 434 V CB 0.744 32.315 31.823 -0.420 0.000 1.031 434 V HN -0.070 nan 8.190 nan 0.000 0.479 435 V N 6.876 126.733 119.914 -0.096 0.000 2.715 435 V HA 0.346 4.467 4.120 0.002 0.000 0.299 435 V C 0.212 176.302 176.094 -0.008 0.000 1.054 435 V CA -0.045 62.226 62.300 -0.047 0.000 1.077 435 V CB 1.025 32.868 31.823 0.033 0.000 0.972 435 V HN 1.089 nan 8.190 nan 0.000 0.484 436 Q N 3.495 123.279 119.800 -0.027 0.000 2.482 436 Q HA 0.635 4.976 4.340 0.002 0.000 0.286 436 Q C -1.339 174.681 176.000 0.035 0.000 1.007 436 Q CA -1.077 54.751 55.803 0.043 0.000 0.801 436 Q CB 1.716 30.494 28.738 0.067 0.000 1.455 436 Q HN 0.484 nan 8.270 nan 0.000 0.398 437 L N 1.499 122.757 121.223 0.059 0.000 2.506 437 L HA 0.368 4.709 4.340 0.002 0.000 0.281 437 L C 0.269 177.147 176.870 0.013 0.000 1.228 437 L CA -0.040 54.818 54.840 0.029 0.000 0.850 437 L CB 0.594 42.625 42.059 -0.047 0.000 1.110 437 L HN 0.883 nan 8.230 nan 0.000 0.496 438 A N 4.125 126.947 122.820 0.004 0.000 2.340 438 A HA 0.432 4.753 4.320 0.002 0.000 0.268 438 A C -0.358 177.211 177.584 -0.025 0.000 1.100 438 A CA -0.330 51.700 52.037 -0.010 0.000 0.803 438 A CB 0.612 19.605 19.000 -0.012 0.000 1.043 438 A HN 0.777 nan 8.150 nan 0.000 0.488 439 Q N 1.022 120.808 119.800 -0.023 0.000 2.297 439 Q HA 0.524 4.865 4.340 0.002 0.000 0.268 439 Q C -2.139 173.829 176.000 -0.053 0.000 1.045 439 Q CA -1.724 54.059 55.803 -0.033 0.000 0.861 439 Q CB 1.333 30.064 28.738 -0.013 0.000 1.344 439 Q HN 0.748 nan 8.270 nan 0.000 0.452 440 P HA 0.311 nan 4.420 nan 0.000 0.276 440 P C -1.508 175.733 177.300 -0.099 0.000 1.252 440 P CA -0.429 62.632 63.100 -0.064 0.000 0.802 440 P CB 0.927 32.590 31.700 -0.063 0.000 1.035 441 A N 0.627 123.431 122.820 -0.027 0.000 3.410 441 A HA 0.573 4.894 4.320 0.002 0.000 0.276 441 A C 0.256 177.946 177.584 0.175 0.000 0.995 441 A CA -0.481 51.604 52.037 0.080 0.000 0.934 441 A CB -0.305 18.765 19.000 0.116 0.000 1.191 441 A HN 0.708 nan 8.150 nan 0.000 0.511 442 A N 0.381 123.263 122.820 0.103 0.000 2.440 442 A HA 0.611 4.932 4.320 0.002 0.000 0.251 442 A C -0.132 177.540 177.584 0.146 0.000 1.089 442 A CA 0.132 52.216 52.037 0.078 0.000 0.779 442 A CB 0.338 19.344 19.000 0.011 0.000 1.022 442 A HN 0.992 nan 8.150 nan 0.000 0.492 443 V N 3.826 123.781 119.914 0.068 0.000 2.760 443 V HA 0.395 4.516 4.120 0.002 0.000 0.309 443 V C 0.029 176.131 176.094 0.012 0.000 1.077 443 V CA -0.729 61.614 62.300 0.071 0.000 0.910 443 V CB 1.987 33.859 31.823 0.083 0.000 1.008 443 V HN 1.006 nan 8.190 nan 0.000 0.424 444 R N 2.727 123.223 120.500 -0.007 0.000 2.404 444 R HA 0.593 4.934 4.340 0.002 0.000 0.291 444 R C -1.292 174.942 176.300 -0.109 0.000 1.025 444 R CA -0.433 55.581 56.100 -0.143 0.000 0.991 444 R CB 1.495 31.708 30.300 -0.145 0.000 1.053 444 R HN 0.780 nan 8.270 nan 0.000 0.479 445 Y N -0.708 119.409 120.300 -0.305 0.000 2.536 445 Y HA 0.658 5.209 4.550 0.002 0.000 0.347 445 Y C -0.776 174.979 175.900 -0.243 0.000 1.000 445 Y CA -1.531 56.291 58.100 -0.464 0.000 1.051 445 Y CB 1.469 39.423 38.460 -0.844 0.000 1.259 445 Y HN 0.468 nan 8.280 nan 0.000 0.468 446 R N 3.042 123.607 120.500 0.107 0.000 2.522 446 R HA 0.369 4.710 4.340 0.002 0.000 0.283 446 R C -1.137 175.268 176.300 0.176 0.000 1.074 446 R CA -0.844 55.332 56.100 0.126 0.000 0.925 446 R CB 1.612 31.895 30.300 -0.028 0.000 1.205 446 R HN 1.043 nan 8.270 nan 0.000 0.436 447 R N 3.519 124.087 120.500 0.112 0.000 2.585 447 R HA 0.039 4.380 4.340 0.002 0.000 0.275 447 R C -0.477 175.694 176.300 -0.215 0.000 1.018 447 R CA 0.424 56.297 56.100 -0.377 0.000 1.072 447 R CB 0.558 30.680 30.300 -0.297 0.000 0.953 447 R HN 0.564 nan 8.270 nan 0.000 0.419 448 R N 1.801 122.150 120.500 -0.252 0.000 2.490 448 R HA 0.193 4.534 4.340 0.002 0.000 0.278 448 R C 0.230 176.470 176.300 -0.101 0.000 1.069 448 R CA 0.355 56.384 56.100 -0.117 0.000 1.080 448 R CB 1.095 31.353 30.300 -0.070 0.000 1.030 448 R HN 0.715 nan 8.270 nan 0.000 0.491 449 T N -0.435 114.084 114.554 -0.059 0.000 2.952 449 T HA 0.710 5.061 4.350 0.002 0.000 0.286 449 T C 0.270 174.952 174.700 -0.029 0.000 1.024 449 T CA -0.444 61.629 62.100 -0.046 0.000 1.029 449 T CB 1.635 70.482 68.868 -0.035 0.000 1.094 449 T HN 0.594 nan 8.240 nan 0.000 0.515 450 G N 0.000 108.786 108.800 -0.024 0.000 5.446 450 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 450 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 450 G CA 0.000 nan 45.100 nan 0.000 0.502 450 G HN 0.000 nan 8.290 nan 0.000 0.925