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 2v10_1_O DATA FIRST_RESID 5 DATA SEQUENCE NTTSSVILTN YMDTQYYGEI GIGTPPQTFK VVFDTGSSNV WVPSSKcSRL DATA SEQUENCE YTAcVYHKLF DASDSSSYKH NGTELTLRYS TGTVSGFLSQ DIITVGGITV DATA SEQUENCE TQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSXXXXSLGG QIVLGGSDPQ HYEGNFHYIN LIKTGVWQIQ DATA SEQUENCE MKGVSVGSST LLcEDGcLAL VDTGASYISG STSSIEKLME ALGAKKRLFD DATA SEQUENCE YVVKcNEGPT LPDISFHLGG KEYTLTSADY VFQESYSSKK LcTLAIHAMD DATA SEQUENCE IPPPTGPTWA LGATFIRKFY TEFDRRNNRI GFALAR 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.523 175.510 0.022 0.000 1.280 5 N CA 0.000 53.061 53.050 0.018 0.000 0.885 5 N CB 0.000 38.498 38.487 0.018 0.000 1.341 6 T N 0.952 115.519 114.554 0.022 0.000 2.922 6 T HA 0.566 4.916 4.350 0.001 0.000 0.285 6 T C -0.121 174.605 174.700 0.042 0.000 1.005 6 T CA 0.497 62.613 62.100 0.027 0.000 1.061 6 T CB 1.835 70.713 68.868 0.016 0.000 1.007 6 T HN 0.075 nan 8.240 nan 0.000 0.502 7 T N 1.521 116.102 114.554 0.044 0.000 2.916 7 T HA 0.567 4.917 4.350 0.001 0.000 0.305 7 T C -1.209 173.519 174.700 0.046 0.000 1.119 7 T CA -0.492 61.643 62.100 0.059 0.000 1.008 7 T CB 1.669 70.574 68.868 0.061 0.000 1.129 7 T HN 0.446 nan 8.240 nan 0.000 0.480 8 S N 1.824 117.553 115.700 0.048 0.000 2.775 8 S HA 0.569 5.039 4.470 0.001 0.000 0.277 8 S C -0.499 174.102 174.600 0.001 0.000 1.156 8 S CA -0.627 57.588 58.200 0.024 0.000 1.081 8 S CB 0.685 63.895 63.200 0.016 0.000 1.054 8 S HN 0.804 nan 8.310 nan 0.000 0.482 9 S N 3.711 119.411 115.700 0.001 0.000 2.578 9 S HA 0.826 5.296 4.470 0.001 0.000 0.283 9 S C -0.584 173.988 174.600 -0.046 0.000 1.195 9 S CA -0.433 57.753 58.200 -0.023 0.000 1.050 9 S CB 1.261 64.475 63.200 0.024 0.000 1.012 9 S HN 0.460 nan 8.310 nan 0.000 0.511 10 V N 4.360 124.210 119.914 -0.108 0.000 2.588 10 V HA 0.457 4.577 4.120 0.001 0.000 0.304 10 V C -0.266 175.785 176.094 -0.072 0.000 1.042 10 V CA -0.765 61.474 62.300 -0.102 0.000 0.877 10 V CB 1.534 33.206 31.823 -0.252 0.000 0.996 10 V HN 0.915 nan 8.190 nan 0.000 0.425 11 I N 5.314 125.884 120.570 -0.000 0.000 2.365 11 I HA 0.386 4.556 4.170 0.001 0.000 0.291 11 I C -0.287 175.850 176.117 0.034 0.000 1.004 11 I CA -0.283 61.032 61.300 0.026 0.000 1.311 11 I CB 1.173 39.202 38.000 0.048 0.000 1.401 11 I HN 0.336 nan 8.210 nan 0.000 0.491 12 L N 5.227 126.464 121.223 0.025 0.000 2.344 12 L HA 0.482 4.823 4.340 0.001 0.000 0.272 12 L C 0.028 176.854 176.870 -0.074 0.000 1.035 12 L CA -0.534 54.311 54.840 0.008 0.000 0.807 12 L CB 1.687 43.782 42.059 0.060 0.000 1.237 12 L HN 0.541 nan 8.230 nan 0.000 0.442 13 T N 1.038 115.445 114.554 -0.246 0.000 2.829 13 T HA 0.232 4.582 4.350 0.001 0.000 0.282 13 T C -0.247 174.135 174.700 -0.530 0.000 0.990 13 T CA -0.513 61.359 62.100 -0.380 0.000 1.028 13 T CB 1.149 69.675 68.868 -0.569 0.000 0.951 13 T HN 0.376 nan 8.240 nan 0.000 0.460 14 N N 2.016 120.448 118.700 -0.447 0.000 2.469 14 N HA 0.153 4.894 4.740 0.001 0.000 0.253 14 N C -1.659 173.579 175.510 -0.454 0.000 0.970 14 N CA -0.602 52.018 53.050 -0.717 0.000 0.940 14 N CB 0.464 38.601 38.487 -0.583 0.000 1.128 14 N HN 0.674 nan 8.380 nan 0.000 0.503 15 Y N 5.788 125.811 120.300 -0.461 0.000 2.454 15 Y HA 0.224 4.774 4.550 0.001 0.000 0.345 15 Y C 0.961 176.737 175.900 -0.208 0.000 0.970 15 Y CA -0.285 57.707 58.100 -0.180 0.000 1.204 15 Y CB 0.267 38.769 38.460 0.069 0.000 1.122 15 Y HN 0.614 nan 8.280 nan 0.000 0.514 16 M N 4.430 123.726 119.600 -0.506 0.000 2.612 16 M HA -0.409 4.071 4.480 0.001 0.000 0.194 16 M C -0.007 176.185 176.300 -0.180 0.000 0.530 16 M CA 1.371 56.462 55.300 -0.348 0.000 0.548 16 M CB -1.570 30.814 32.600 -0.361 0.000 2.013 16 M HN 0.774 nan 8.290 nan 0.000 0.711 17 D N -2.028 118.229 120.400 -0.238 0.000 2.978 17 D HA -0.170 4.470 4.640 0.001 0.000 0.205 17 D C 1.058 177.381 176.300 0.039 0.000 1.093 17 D CA 2.239 56.187 54.000 -0.087 0.000 1.006 17 D CB -1.200 39.726 40.800 0.211 0.000 1.116 17 D HN 0.827 nan 8.370 nan 0.000 0.419 18 T N -3.061 111.484 114.554 -0.016 0.000 3.069 18 T HA 0.269 4.619 4.350 0.001 0.000 0.252 18 T C 0.642 175.377 174.700 0.058 0.000 1.053 18 T CA 0.033 62.140 62.100 0.012 0.000 0.964 18 T CB 1.034 69.926 68.868 0.040 0.000 1.005 18 T HN 0.207 nan 8.240 nan 0.000 0.532 19 Q N 0.037 119.867 119.800 0.049 0.000 2.352 19 Q HA 0.505 4.846 4.340 0.001 0.000 0.270 19 Q C -2.264 173.749 176.000 0.021 0.000 1.006 19 Q CA -0.873 55.034 55.803 0.174 0.000 0.880 19 Q CB 1.878 30.822 28.738 0.343 0.000 1.392 19 Q HN 0.398 nan 8.270 nan 0.000 0.401 20 Y N 2.379 122.585 120.300 -0.158 0.000 2.315 20 Y HA 0.424 4.975 4.550 0.001 0.000 0.324 20 Y C -1.116 174.694 175.900 -0.151 0.000 1.062 20 Y CA -1.068 56.807 58.100 -0.375 0.000 1.159 20 Y CB 0.739 38.767 38.460 -0.719 0.000 1.145 20 Y HN 0.489 nan 8.280 nan 0.000 0.442 21 Y N -0.056 120.289 120.300 0.074 0.000 2.630 21 Y HA 1.070 5.620 4.550 0.001 0.000 0.337 21 Y C 0.175 176.160 175.900 0.142 0.000 1.051 21 Y CA -1.698 56.426 58.100 0.039 0.000 1.121 21 Y CB 1.645 40.099 38.460 -0.011 0.000 1.299 21 Y HN 0.657 nan 8.280 nan 0.000 0.498 22 G N -0.356 108.671 108.800 0.378 0.000 2.870 22 G HA2 0.606 4.566 3.960 0.001 0.000 0.299 22 G HA3 0.606 4.566 3.960 0.001 0.000 0.299 22 G C -1.926 173.156 174.900 0.303 0.000 1.324 22 G CA -1.311 43.997 45.100 0.347 0.000 0.808 22 G HN 0.746 nan 8.290 nan 0.000 0.535 23 E N -0.908 119.446 120.200 0.256 0.000 2.277 23 E HA 0.671 5.021 4.350 0.001 0.000 0.266 23 E C -0.745 175.955 176.600 0.166 0.000 0.901 23 E CA -0.842 55.669 56.400 0.184 0.000 0.782 23 E CB 2.787 32.573 29.700 0.144 0.000 1.228 23 E HN 0.741 nan 8.360 nan 0.000 0.424 24 I N -2.635 118.005 120.570 0.116 0.000 3.239 24 I HA 0.851 5.022 4.170 0.001 0.000 0.314 24 I C -0.522 175.645 176.117 0.084 0.000 1.126 24 I CA -1.099 60.250 61.300 0.082 0.000 0.973 24 I CB 2.532 40.536 38.000 0.006 0.000 1.252 24 I HN 0.544 nan 8.210 nan 0.000 0.463 25 G N 2.815 111.640 108.800 0.043 0.000 2.687 25 G HA2 0.719 4.679 3.960 0.001 0.000 0.301 25 G HA3 0.719 4.679 3.960 0.001 0.000 0.301 25 G C -1.351 173.546 174.900 -0.005 0.000 1.416 25 G CA -0.602 44.526 45.100 0.047 0.000 1.005 25 G HN 0.601 nan 8.290 nan 0.000 0.509 26 I N 1.421 121.998 120.570 0.011 0.000 2.493 26 I HA 0.791 4.961 4.170 0.001 0.000 0.298 26 I C 0.717 176.883 176.117 0.081 0.000 0.998 26 I CA -0.147 61.069 61.300 -0.140 0.000 1.137 26 I CB 2.021 39.685 38.000 -0.560 0.000 1.310 26 I HN 1.026 nan 8.210 nan 0.000 0.445 27 G N 3.480 112.359 108.800 0.133 0.000 2.661 27 G HA2 -0.003 3.957 3.960 0.001 0.000 0.685 27 G HA3 -0.003 3.957 3.960 0.001 0.000 0.685 27 G C -0.785 174.211 174.900 0.161 0.000 1.298 27 G CA -0.706 44.546 45.100 0.253 0.000 0.855 27 G HN 0.713 nan 8.290 nan 0.000 0.560 28 T N 1.203 115.851 114.554 0.158 0.000 3.031 28 T HA 0.689 5.039 4.350 0.001 0.000 0.305 28 T C -2.400 172.354 174.700 0.090 0.000 0.985 28 T CA -0.676 61.487 62.100 0.105 0.000 1.008 28 T CB 2.657 71.583 68.868 0.098 0.000 1.005 28 T HN 0.775 nan 8.240 nan 0.000 0.444 29 P HA 0.246 nan 4.420 nan 0.000 0.270 29 P C -2.702 174.638 177.300 0.066 0.000 1.223 29 P CA -1.302 61.831 63.100 0.054 0.000 0.785 29 P CB -0.380 31.342 31.700 0.037 0.000 0.923 30 P HA 0.133 nan 4.420 nan 0.000 0.268 30 P C -0.532 176.789 177.300 0.035 0.000 1.204 30 P CA 0.250 63.385 63.100 0.059 0.000 0.768 30 P CB 0.320 32.044 31.700 0.038 0.000 0.842 31 Q N 1.221 121.052 119.800 0.051 0.000 2.390 31 Q HA 0.287 4.628 4.340 0.001 0.000 0.249 31 Q C 0.293 176.184 176.000 -0.181 0.000 0.996 31 Q CA -0.231 55.540 55.803 -0.053 0.000 0.899 31 Q CB 0.492 29.267 28.738 0.062 0.000 1.216 31 Q HN 0.444 nan 8.270 nan 0.000 0.465 32 T N 1.039 115.456 114.554 -0.229 0.000 2.889 32 T HA 0.641 4.991 4.350 0.001 0.000 0.291 32 T C -0.564 173.914 174.700 -0.370 0.000 0.995 32 T CA -0.201 61.797 62.100 -0.171 0.000 1.092 32 T CB 0.355 69.194 68.868 -0.048 0.000 0.954 32 T HN 0.308 nan 8.240 nan 0.000 0.506 33 F N 1.048 120.995 119.950 -0.004 0.000 2.643 33 F HA 0.531 5.058 4.527 0.000 0.000 0.314 33 F C -0.096 175.702 175.800 -0.003 0.000 1.096 33 F CA -1.489 56.506 58.000 -0.008 0.000 0.953 33 F CB 1.675 40.644 39.000 -0.050 0.000 1.345 33 F HN 0.274 nan 8.300 nan 0.000 0.468 34 K N 2.430 122.970 120.400 0.233 0.000 2.285 34 K HA 0.564 4.884 4.320 0.001 0.000 0.286 34 K C -0.448 176.202 176.600 0.084 0.000 1.072 34 K CA -0.270 56.121 56.287 0.174 0.000 0.913 34 K CB 1.240 33.772 32.500 0.053 0.000 1.067 34 K HN 0.597 nan 8.250 nan 0.000 0.479 35 V N 0.303 120.198 119.914 -0.032 0.000 3.074 35 V HA 0.710 4.831 4.120 0.001 0.000 0.314 35 V C -0.584 175.251 176.094 -0.432 0.000 1.117 35 V CA -0.977 61.127 62.300 -0.326 0.000 1.014 35 V CB 2.310 33.792 31.823 -0.568 0.000 1.057 35 V HN 0.383 nan 8.190 nan 0.000 0.438 36 V N 0.484 119.987 119.914 -0.684 0.000 2.581 36 V HA 0.658 4.778 4.120 0.001 0.000 0.303 36 V C -0.643 175.148 176.094 -0.505 0.000 1.041 36 V CA -0.581 61.412 62.300 -0.513 0.000 0.907 36 V CB 1.168 32.586 31.823 -0.675 0.000 0.994 36 V HN 0.741 nan 8.190 nan 0.000 0.442 37 F N 1.798 121.721 119.950 -0.045 0.000 2.371 37 F HA 0.545 5.073 4.527 0.001 0.000 0.363 37 F C 0.322 176.109 175.800 -0.021 0.000 1.122 37 F CA -0.110 57.893 58.000 0.005 0.000 1.129 37 F CB 0.982 40.064 39.000 0.137 0.000 1.173 37 F HN 0.559 nan 8.300 nan 0.000 0.489 38 D N 0.631 121.017 120.400 -0.023 0.000 2.163 38 D HA 0.342 4.982 4.640 0.001 0.000 0.248 38 D C 0.745 176.980 176.300 -0.108 0.000 1.035 38 D CA -0.089 53.851 54.000 -0.101 0.000 0.872 38 D CB 1.523 42.250 40.800 -0.122 0.000 1.183 38 D HN 0.556 nan 8.370 nan 0.000 0.445 39 T N -1.443 113.013 114.554 -0.164 0.000 3.043 39 T HA 0.253 4.603 4.350 0.001 0.000 0.272 39 T C 1.460 176.251 174.700 0.152 0.000 0.990 39 T CA -0.086 61.949 62.100 -0.109 0.000 0.897 39 T CB 0.421 68.886 68.868 -0.672 0.000 1.111 39 T HN 0.290 nan 8.240 nan 0.000 0.529 40 G N 1.092 109.929 108.800 0.061 0.000 2.838 40 G HA2 0.437 4.397 3.960 0.001 0.000 0.210 40 G HA3 0.437 4.397 3.960 0.001 0.000 0.210 40 G C 0.244 175.225 174.900 0.134 0.000 1.153 40 G CA 0.078 45.235 45.100 0.096 0.000 0.778 40 G HN 0.612 nan 8.290 nan 0.000 0.539 41 S N -1.292 114.487 115.700 0.132 0.000 2.638 41 S HA 0.537 5.008 4.470 0.001 0.000 0.274 41 S C -0.220 174.480 174.600 0.166 0.000 1.157 41 S CA -0.600 57.707 58.200 0.179 0.000 0.826 41 S CB 1.877 65.207 63.200 0.217 0.000 1.139 41 S HN 0.016 nan 8.310 nan 0.000 0.474 42 S N 0.393 116.203 115.700 0.184 0.000 2.754 42 S HA 0.390 4.860 4.470 0.001 0.000 0.247 42 S C -0.550 174.138 174.600 0.146 0.000 1.031 42 S CA -0.541 57.754 58.200 0.158 0.000 1.014 42 S CB -0.440 62.858 63.200 0.164 0.000 0.918 42 S HN 0.608 nan 8.310 nan 0.000 0.519 43 N N 0.520 119.327 118.700 0.178 0.000 2.262 43 N HA 0.623 5.363 4.740 0.001 0.000 0.295 43 N C -1.255 174.353 175.510 0.163 0.000 1.161 43 N CA -0.609 52.550 53.050 0.183 0.000 0.767 43 N CB 1.482 40.098 38.487 0.214 0.000 1.499 43 N HN -0.077 nan 8.380 nan 0.000 0.476 44 V N 1.850 121.849 119.914 0.141 0.000 2.483 44 V HA 0.696 4.816 4.120 0.001 0.000 0.295 44 V C -0.762 175.454 176.094 0.203 0.000 1.035 44 V CA -0.560 61.775 62.300 0.058 0.000 0.896 44 V CB 0.686 32.529 31.823 0.032 0.000 0.986 44 V HN 0.733 nan 8.190 nan 0.000 0.447 45 W N 4.589 125.859 121.300 -0.049 0.000 3.419 45 W HA 0.756 5.416 4.660 0.001 0.000 0.298 45 W C -1.980 174.425 176.519 -0.189 0.000 1.260 45 W CA -1.124 56.183 57.345 -0.063 0.000 1.199 45 W CB 1.049 30.480 29.460 -0.050 0.000 1.349 45 W HN 0.588 nan 8.180 nan 0.000 0.557 46 V N -0.912 119.035 119.914 0.054 0.000 3.007 46 V HA 0.720 4.840 4.120 0.001 0.000 0.311 46 V C -2.832 173.284 176.094 0.036 0.000 1.120 46 V CA -2.931 59.198 62.300 -0.286 0.000 0.980 46 V CB 1.927 33.174 31.823 -0.961 0.000 1.033 46 V HN 0.308 nan 8.190 nan 0.000 0.429 47 P HA 0.296 nan 4.420 nan 0.000 0.271 47 P C -0.357 177.026 177.300 0.138 0.000 1.218 47 P CA 0.417 63.561 63.100 0.073 0.000 0.780 47 P CB 0.976 32.730 31.700 0.090 0.000 0.901 48 S N 0.767 116.536 115.700 0.114 0.000 2.690 48 S HA 0.302 4.772 4.470 0.001 0.000 0.291 48 S C 1.335 176.030 174.600 0.157 0.000 1.138 48 S CA -0.433 57.866 58.200 0.166 0.000 1.013 48 S CB 0.539 63.804 63.200 0.109 0.000 1.053 48 S HN 0.295 nan 8.310 nan 0.000 0.539 49 S N 2.189 117.968 115.700 0.133 0.000 2.383 49 S HA -0.020 4.450 4.470 0.001 0.000 0.227 49 S C 1.343 176.000 174.600 0.095 0.000 1.026 49 S CA 0.975 59.229 58.200 0.090 0.000 0.981 49 S CB -0.257 62.958 63.200 0.026 0.000 0.818 49 S HN 0.658 nan 8.310 nan 0.000 0.472 50 K N 0.756 121.237 120.400 0.135 0.000 2.616 50 K HA 0.073 4.393 4.320 0.001 0.000 0.192 50 K C 0.350 177.045 176.600 0.159 0.000 1.031 50 K CA -0.080 56.299 56.287 0.154 0.000 1.004 50 K CB -0.424 32.231 32.500 0.258 0.000 0.810 50 K HN 0.340 nan 8.250 nan 0.000 0.497 51 c N 1.234 119.921 118.600 0.146 0.000 2.514 51 c HA 0.263 4.834 4.570 0.001 0.000 0.392 51 c C 0.796 174.974 174.090 0.147 0.000 1.294 51 c CA -0.887 55.537 56.329 0.157 0.000 1.957 51 c CB -0.211 42.377 42.510 0.130 0.000 2.541 51 c HN 0.497 nan 8.230 nan 0.000 0.569 52 S N 4.263 120.067 115.700 0.173 0.000 2.537 52 S HA 0.096 4.566 4.470 0.001 0.000 0.286 52 S C 1.259 175.890 174.600 0.051 0.000 1.299 52 S CA -0.217 58.021 58.200 0.064 0.000 1.067 52 S CB 0.434 63.590 63.200 -0.074 0.000 0.864 52 S HN 0.935 nan 8.310 nan 0.000 0.494 53 R N 4.788 125.286 120.500 -0.004 0.000 2.346 53 R HA 0.158 4.498 4.340 0.001 0.000 0.199 53 R C 1.207 177.458 176.300 -0.081 0.000 1.015 53 R CA 0.683 56.765 56.100 -0.031 0.000 1.058 53 R CB -0.614 29.663 30.300 -0.038 0.000 0.921 53 R HN 0.603 nan 8.270 nan 0.000 0.475 54 L N -0.259 120.884 121.223 -0.133 0.000 2.044 54 L HA 0.014 4.355 4.340 0.001 0.000 0.205 54 L C 0.422 177.179 176.870 -0.188 0.000 1.075 54 L CA 1.240 55.951 54.840 -0.215 0.000 0.747 54 L CB -0.710 41.161 42.059 -0.312 0.000 0.903 54 L HN 0.269 nan 8.230 nan 0.000 0.435 55 Y N 0.900 121.179 120.300 -0.035 0.000 2.587 55 Y HA -0.048 4.502 4.550 0.001 0.000 0.344 55 Y C 1.998 177.875 175.900 -0.038 0.000 1.061 55 Y CA -0.426 57.660 58.100 -0.024 0.000 1.370 55 Y CB 0.495 38.944 38.460 -0.019 0.000 1.163 55 Y HN 0.175 nan 8.280 nan 0.000 0.527 56 T N 0.111 114.746 114.554 0.134 0.000 2.684 56 T HA -0.308 4.042 4.350 0.001 0.000 0.267 56 T C 2.199 176.965 174.700 0.110 0.000 1.036 56 T CA 1.154 63.274 62.100 0.033 0.000 1.148 56 T CB -0.361 68.537 68.868 0.050 0.000 0.863 56 T HN 0.765 nan 8.240 nan 0.000 0.436 57 A N 0.672 123.600 122.820 0.179 0.000 1.927 57 A HA -0.172 4.148 4.320 0.001 0.000 0.220 57 A C 2.723 180.438 177.584 0.218 0.000 1.185 57 A CA 1.808 53.976 52.037 0.218 0.000 0.639 57 A CB -1.524 17.539 19.000 0.106 0.000 0.820 57 A HN 0.671 nan 8.150 nan 0.000 0.451 58 c N -1.736 116.959 118.600 0.158 0.000 2.467 58 c HA 0.042 4.612 4.570 0.001 0.000 0.279 58 c C 2.746 176.924 174.090 0.146 0.000 1.347 58 c CA 0.747 57.163 56.329 0.144 0.000 1.748 58 c CB -1.067 41.537 42.510 0.156 0.000 1.977 58 c HN 0.472 nan 8.230 nan 0.000 0.501 59 V N -1.213 118.737 119.914 0.061 0.000 2.295 59 V HA -0.197 3.924 4.120 0.001 0.000 0.246 59 V C 0.987 177.176 176.094 0.160 0.000 1.049 59 V CA 1.480 63.729 62.300 -0.085 0.000 1.024 59 V CB -0.523 31.021 31.823 -0.464 0.000 0.648 59 V HN 0.622 nan 8.190 nan 0.000 0.447 60 Y N 0.057 120.388 120.300 0.050 0.000 2.907 60 Y HA 0.511 5.061 4.550 0.001 0.000 0.332 60 Y C 0.131 175.951 175.900 -0.133 0.000 1.211 60 Y CA -0.572 57.505 58.100 -0.040 0.000 1.387 60 Y CB 0.038 38.467 38.460 -0.052 0.000 1.396 60 Y HN 0.444 nan 8.280 nan 0.000 0.519 61 H N -0.349 118.836 119.070 0.191 0.000 2.915 61 H HA 0.057 4.613 4.556 0.001 0.000 0.263 61 H C -1.202 174.213 175.328 0.145 0.000 1.373 61 H CA -1.149 54.961 56.048 0.104 0.000 1.354 61 H CB 1.071 30.877 29.762 0.073 0.000 1.866 61 H HN 0.318 nan 8.280 nan 0.000 0.479 62 K N 2.377 122.981 120.400 0.339 0.000 2.185 62 K HA 0.440 4.760 4.320 0.001 0.000 0.271 62 K C -1.169 175.712 176.600 0.469 0.000 1.013 62 K CA -0.403 56.073 56.287 0.315 0.000 0.943 62 K CB 0.635 33.232 32.500 0.161 0.000 0.998 62 K HN 0.393 nan 8.250 nan 0.000 0.468 63 L N 4.531 125.987 121.223 0.388 0.000 2.307 63 L HA 0.394 4.735 4.340 0.001 0.000 0.284 63 L C -0.256 176.922 176.870 0.515 0.000 1.023 63 L CA -0.866 54.205 54.840 0.385 0.000 0.810 63 L CB 1.113 43.303 42.059 0.219 0.000 1.231 63 L HN 0.584 nan 8.230 nan 0.000 0.423 64 F N 3.099 123.258 119.950 0.349 0.000 2.444 64 F HA 0.137 4.664 4.527 0.000 0.000 0.360 64 F C 0.523 176.430 175.800 0.178 0.000 1.106 64 F CA -0.338 57.880 58.000 0.364 0.000 1.170 64 F CB 0.571 39.739 39.000 0.280 0.000 1.113 64 F HN 0.494 nan 8.300 nan 0.000 0.521 65 D N 6.229 126.440 120.400 -0.314 0.000 2.564 65 D HA 0.177 4.818 4.640 0.001 0.000 0.226 65 D C 1.177 176.980 176.300 -0.827 0.000 1.149 65 D CA 0.170 53.885 54.000 -0.474 0.000 0.994 65 D CB 0.989 41.677 40.800 -0.186 0.000 1.029 65 D HN 0.760 nan 8.370 nan 0.000 0.517 66 A N 2.592 124.655 122.820 -1.262 0.000 2.236 66 A HA -0.185 4.135 4.320 0.001 0.000 0.223 66 A C 1.092 178.376 177.584 -0.498 0.000 1.173 66 A CA 1.685 53.061 52.037 -1.101 0.000 0.676 66 A CB -0.332 17.645 19.000 -1.704 0.000 0.808 66 A HN 0.521 nan 8.150 nan 0.000 0.486 67 S N -2.114 113.392 115.700 -0.324 0.000 2.293 67 S HA 0.578 5.048 4.470 0.001 0.000 0.154 67 S C -0.795 173.753 174.600 -0.087 0.000 1.602 67 S CA -0.365 57.762 58.200 -0.121 0.000 1.260 67 S CB 0.794 63.947 63.200 -0.079 0.000 1.270 67 S HN 0.141 nan 8.310 nan 0.000 0.416 68 D N 0.715 121.072 120.400 -0.072 0.000 3.014 68 D HA 0.160 4.800 4.640 0.001 0.000 0.302 68 D C -0.850 175.457 176.300 0.013 0.000 1.598 68 D CA 0.127 54.106 54.000 -0.035 0.000 0.887 68 D CB 0.734 41.493 40.800 -0.069 0.000 1.580 68 D HN 0.485 nan 8.370 nan 0.000 0.424 69 S N -0.354 115.376 115.700 0.048 0.000 2.680 69 S HA 0.306 4.776 4.470 0.001 0.000 0.262 69 S C 0.995 175.714 174.600 0.198 0.000 1.138 69 S CA -0.304 57.987 58.200 0.151 0.000 1.072 69 S CB 0.959 64.325 63.200 0.276 0.000 1.097 69 S HN -0.096 nan 8.310 nan 0.000 0.468 70 S N 3.095 118.887 115.700 0.154 0.000 2.400 70 S HA -0.118 4.352 4.470 0.001 0.000 0.232 70 S C 1.828 176.529 174.600 0.168 0.000 1.025 70 S CA 1.658 59.942 58.200 0.140 0.000 0.993 70 S CB -0.328 62.933 63.200 0.101 0.000 0.808 70 S HN 0.978 nan 8.310 nan 0.000 0.478 71 S N 0.001 115.820 115.700 0.199 0.000 2.593 71 S HA 0.115 4.585 4.470 0.001 0.000 0.217 71 S C 0.388 175.113 174.600 0.209 0.000 0.966 71 S CA -0.477 57.828 58.200 0.176 0.000 0.914 71 S CB -0.686 62.606 63.200 0.154 0.000 0.776 71 S HN 0.476 nan 8.310 nan 0.000 0.523 72 Y N 3.835 124.252 120.300 0.195 0.000 2.895 72 Y HA 0.163 4.713 4.550 0.001 0.000 0.334 72 Y C 0.215 176.222 175.900 0.179 0.000 1.261 72 Y CA -0.086 58.155 58.100 0.236 0.000 1.560 72 Y CB 0.256 38.853 38.460 0.227 0.000 1.253 72 Y HN 0.247 nan 8.280 nan 0.000 0.582 73 K N 5.650 125.414 120.400 -1.061 0.000 2.664 73 K HA 0.225 4.545 4.320 0.001 0.000 0.234 73 K C -1.339 174.849 176.600 -0.687 0.000 0.980 73 K CA -0.664 55.226 56.287 -0.661 0.000 0.996 73 K CB 0.054 32.425 32.500 -0.216 0.000 1.190 73 K HN 0.775 nan 8.250 nan 0.000 0.479 74 H N 2.262 120.906 119.070 -0.709 0.000 3.119 74 H HA 0.009 4.565 4.556 0.001 0.000 0.334 74 H C 0.270 175.565 175.328 -0.055 0.000 1.042 74 H CA 1.752 57.696 56.048 -0.174 0.000 1.354 74 H CB 0.791 30.548 29.762 -0.008 0.000 1.285 74 H HN 0.889 nan 8.280 nan 0.000 0.601 75 N N 1.376 119.628 118.700 -0.748 0.000 2.070 75 N HA -0.048 4.692 4.740 0.001 0.000 0.284 75 N C 1.408 176.606 175.510 -0.520 0.000 1.046 75 N CA 0.937 53.702 53.050 -0.476 0.000 0.730 75 N CB -0.025 38.338 38.487 -0.207 0.000 1.826 75 N HN 0.805 nan 8.380 nan 0.000 0.704 76 G N 1.073 109.621 108.800 -0.419 0.000 2.300 76 G HA2 -0.343 3.618 3.960 0.001 0.000 0.267 76 G HA3 -0.343 3.618 3.960 0.001 0.000 0.267 76 G C 0.370 175.270 174.900 -0.000 0.000 0.980 76 G CA 1.698 46.734 45.100 -0.106 0.000 0.635 76 G HN 0.754 nan 8.290 nan 0.000 0.552 77 T N 1.388 115.922 114.554 -0.033 0.000 2.792 77 T HA 0.360 4.710 4.350 0.001 0.000 0.286 77 T C 0.669 175.391 174.700 0.037 0.000 0.970 77 T CA 0.478 62.576 62.100 -0.004 0.000 1.187 77 T CB 0.085 68.941 68.868 -0.020 0.000 0.915 77 T HN 0.501 nan 8.240 nan 0.000 0.529 78 E N 2.909 123.131 120.200 0.037 0.000 2.502 78 E HA 0.189 4.540 4.350 0.001 0.000 0.261 78 E C -0.377 176.228 176.600 0.009 0.000 0.974 78 E CA -0.041 56.386 56.400 0.044 0.000 0.936 78 E CB 0.456 30.166 29.700 0.017 0.000 0.926 78 E HN 0.459 nan 8.360 nan 0.000 0.459 79 L N 2.074 123.295 121.223 -0.003 0.000 2.371 79 L HA 0.390 4.730 4.340 0.001 0.000 0.262 79 L C -0.786 176.031 176.870 -0.088 0.000 1.006 79 L CA -0.265 54.545 54.840 -0.049 0.000 0.818 79 L CB 2.709 44.727 42.059 -0.068 0.000 1.354 79 L HN 0.423 nan 8.230 nan 0.000 0.415 80 T N 3.900 118.388 114.554 -0.110 0.000 2.841 80 T HA 0.587 4.937 4.350 0.001 0.000 0.285 80 T C -0.837 173.734 174.700 -0.215 0.000 0.991 80 T CA -0.322 61.688 62.100 -0.150 0.000 0.966 80 T CB 0.866 69.671 68.868 -0.106 0.000 0.962 80 T HN 0.302 nan 8.240 nan 0.000 0.438 81 L N 3.982 125.002 121.223 -0.338 0.000 2.324 81 L HA 0.503 4.844 4.340 0.001 0.000 0.274 81 L C 0.228 176.694 176.870 -0.674 0.000 1.012 81 L CA -0.795 53.747 54.840 -0.497 0.000 0.859 81 L CB 1.038 42.769 42.059 -0.547 0.000 1.224 81 L HN 0.394 nan 8.230 nan 0.000 0.429 82 R N 2.734 122.979 120.500 -0.425 0.000 2.210 82 R HA 0.412 4.752 4.340 0.001 0.000 0.338 82 R C -0.893 175.267 176.300 -0.234 0.000 1.062 82 R CA -0.293 55.640 56.100 -0.279 0.000 0.902 82 R CB 0.513 30.748 30.300 -0.108 0.000 1.050 82 R HN 0.323 nan 8.270 nan 0.000 0.461 83 Y N -0.075 120.275 120.300 0.083 0.000 2.534 83 Y HA 0.143 4.694 4.550 0.001 0.000 0.338 83 Y C 1.489 177.428 175.900 0.066 0.000 1.279 83 Y CA -1.190 56.965 58.100 0.090 0.000 1.436 83 Y CB 0.816 39.352 38.460 0.128 0.000 1.573 83 Y HN 0.487 nan 8.280 nan 0.000 0.567 84 S N -0.585 115.257 115.700 0.236 0.000 2.667 84 S HA 0.317 4.788 4.470 0.001 0.000 0.251 84 S C -0.595 174.077 174.600 0.121 0.000 1.075 84 S CA 0.180 58.464 58.200 0.139 0.000 1.130 84 S CB -1.453 61.818 63.200 0.117 0.000 0.795 84 S HN 0.754 nan 8.310 nan 0.000 0.462 85 T N -2.880 111.754 114.554 0.133 0.000 3.840 85 T HA 0.463 4.813 4.350 0.001 0.000 0.185 85 T C -0.102 174.669 174.700 0.118 0.000 0.527 85 T CA -0.354 61.803 62.100 0.096 0.000 0.882 85 T CB -0.694 68.213 68.868 0.065 0.000 1.365 85 T HN 1.666 nan 8.240 nan 0.000 0.507 86 G N 1.460 110.343 108.800 0.137 0.000 3.435 86 G HA2 0.310 4.270 3.960 0.001 0.000 0.683 86 G HA3 0.310 4.270 3.960 0.001 0.000 0.683 86 G C -0.555 174.481 174.900 0.225 0.000 1.189 86 G CA -0.487 44.739 45.100 0.209 0.000 1.069 86 G HN 0.914 nan 8.290 nan 0.000 0.508 87 T N 1.802 116.417 114.554 0.103 0.000 2.829 87 T HA 0.769 5.120 4.350 0.001 0.000 0.282 87 T C 0.698 175.346 174.700 -0.086 0.000 0.990 87 T CA 0.038 62.111 62.100 -0.045 0.000 1.028 87 T CB 1.813 70.645 68.868 -0.059 0.000 0.951 87 T HN 1.715 nan 8.240 nan 0.000 0.460 88 V N 0.291 120.056 119.914 -0.248 0.000 3.040 88 V HA 0.949 5.069 4.120 0.001 0.000 0.312 88 V C -0.521 175.343 176.094 -0.384 0.000 1.115 88 V CA -0.943 61.114 62.300 -0.406 0.000 0.998 88 V CB 2.215 33.585 31.823 -0.755 0.000 1.042 88 V HN 0.838 nan 8.190 nan 0.000 0.433 89 S N 0.533 116.031 115.700 -0.336 0.000 2.549 89 S HA 1.016 5.486 4.470 0.001 0.000 0.280 89 S C 0.173 174.664 174.600 -0.183 0.000 1.109 89 S CA 0.010 58.080 58.200 -0.216 0.000 0.905 89 S CB 1.779 64.909 63.200 -0.118 0.000 1.081 89 S HN 1.679 nan 8.310 nan 0.000 0.477 90 G N 0.760 109.505 108.800 -0.091 0.000 2.696 90 G HA2 0.679 4.639 3.960 0.001 0.000 0.151 90 G HA3 0.679 4.639 3.960 0.001 0.000 0.151 90 G C -2.125 172.907 174.900 0.220 0.000 1.197 90 G CA -0.558 44.556 45.100 0.023 0.000 1.053 90 G HN 0.927 nan 8.290 nan 0.000 0.546 91 F N -1.333 118.562 119.950 -0.091 0.000 2.635 91 F HA 0.727 5.254 4.527 0.001 0.000 0.314 91 F C -1.070 174.651 175.800 -0.131 0.000 1.119 91 F CA -1.494 56.450 58.000 -0.093 0.000 1.000 91 F CB 0.880 39.841 39.000 -0.065 0.000 1.278 91 F HN 0.376 nan 8.300 nan 0.000 0.446 92 L N 3.069 124.290 121.223 -0.003 0.000 2.559 92 L HA 0.412 4.752 4.340 0.001 0.000 0.274 92 L C 0.498 177.260 176.870 -0.180 0.000 1.205 92 L CA 0.855 55.616 54.840 -0.131 0.000 0.907 92 L CB -0.011 41.993 42.059 -0.091 0.000 1.153 92 L HN 0.969 nan 8.230 nan 0.000 0.490 93 S N 4.202 119.691 115.700 -0.353 0.000 2.732 93 S HA 0.693 5.164 4.470 0.001 0.000 0.293 93 S C -0.847 173.575 174.600 -0.297 0.000 1.159 93 S CA -0.784 57.249 58.200 -0.278 0.000 0.847 93 S CB 1.840 65.024 63.200 -0.027 0.000 1.169 93 S HN 0.625 nan 8.310 nan 0.000 0.501 94 Q N 0.326 120.063 119.800 -0.105 0.000 2.433 94 Q HA 0.584 4.924 4.340 0.001 0.000 0.279 94 Q C -1.555 174.623 176.000 0.298 0.000 1.105 94 Q CA -0.657 55.179 55.803 0.055 0.000 0.815 94 Q CB 2.054 30.769 28.738 -0.040 0.000 1.403 94 Q HN 0.851 nan 8.270 nan 0.000 0.435 95 D N -0.106 120.471 120.400 0.295 0.000 3.035 95 D HA 0.224 4.864 4.640 0.001 0.000 0.341 95 D C -1.529 174.868 176.300 0.163 0.000 1.425 95 D CA -0.430 53.746 54.000 0.292 0.000 0.767 95 D CB 0.739 41.813 40.800 0.457 0.000 1.360 95 D HN 0.410 nan 8.370 nan 0.000 0.469 96 I N 1.943 122.583 120.570 0.118 0.000 2.389 96 I HA 0.421 4.591 4.170 0.001 0.000 0.288 96 I C -0.165 175.949 176.117 -0.005 0.000 0.999 96 I CA -0.531 60.801 61.300 0.054 0.000 1.129 96 I CB 1.540 39.578 38.000 0.063 0.000 1.288 96 I HN 0.201 nan 8.210 nan 0.000 0.444 97 I N 4.657 125.202 120.570 -0.043 0.000 2.437 97 I HA 0.332 4.502 4.170 0.001 0.000 0.298 97 I C 0.236 176.338 176.117 -0.025 0.000 0.984 97 I CA -0.308 60.944 61.300 -0.082 0.000 1.214 97 I CB 2.094 40.021 38.000 -0.121 0.000 1.365 97 I HN 0.460 nan 8.210 nan 0.000 0.469 98 T N 6.143 120.691 114.554 -0.010 0.000 2.840 98 T HA 0.611 4.961 4.350 0.001 0.000 0.287 98 T C -1.042 173.675 174.700 0.029 0.000 0.991 98 T CA -0.586 61.521 62.100 0.012 0.000 0.964 98 T CB 0.809 69.688 68.868 0.019 0.000 0.954 98 T HN 0.436 nan 8.240 nan 0.000 0.438 99 V N 3.194 123.129 119.914 0.035 0.000 2.483 99 V HA 0.920 5.040 4.120 0.001 0.000 0.297 99 V C 0.899 177.014 176.094 0.034 0.000 1.027 99 V CA 0.439 62.776 62.300 0.062 0.000 0.855 99 V CB 0.490 32.372 31.823 0.098 0.000 0.995 99 V HN 1.473 nan 8.190 nan 0.000 0.424 100 G N 4.748 113.566 108.800 0.031 0.000 2.557 100 G HA2 -0.140 3.820 3.960 0.001 0.000 0.292 100 G HA3 -0.140 3.820 3.960 0.001 0.000 0.292 100 G C 0.878 175.789 174.900 0.019 0.000 1.162 100 G CA 0.434 45.542 45.100 0.013 0.000 0.964 100 G HN 2.125 nan 8.290 nan 0.000 0.541 101 G N -0.063 108.746 108.800 0.015 0.000 3.159 101 G HA2 0.547 4.507 3.960 0.001 0.000 0.232 101 G HA3 0.547 4.507 3.960 0.001 0.000 0.232 101 G C 0.740 175.647 174.900 0.012 0.000 1.116 101 G CA 0.358 45.467 45.100 0.015 0.000 0.767 101 G HN 0.696 nan 8.290 nan 0.000 0.547 102 I N 0.573 121.149 120.570 0.009 0.000 2.764 102 I HA 0.298 4.468 4.170 0.001 0.000 0.294 102 I C -0.050 176.070 176.117 0.004 0.000 1.045 102 I CA 0.114 61.415 61.300 0.002 0.000 1.340 102 I CB 1.757 39.755 38.000 -0.003 0.000 1.436 102 I HN -0.121 nan 8.210 nan 0.000 0.567 103 T N 4.624 119.178 114.554 -0.000 0.000 2.965 103 T HA 0.554 4.905 4.350 0.001 0.000 0.306 103 T C -0.718 173.982 174.700 -0.001 0.000 0.991 103 T CA -0.395 61.708 62.100 0.004 0.000 1.001 103 T CB 0.502 69.376 68.868 0.010 0.000 0.984 103 T HN 0.292 nan 8.240 nan 0.000 0.446 104 V N 3.510 123.422 119.914 -0.002 0.000 3.019 104 V HA 0.689 4.809 4.120 0.001 0.000 0.317 104 V C 0.377 176.477 176.094 0.009 0.000 1.094 104 V CA -0.947 61.350 62.300 -0.004 0.000 1.000 104 V CB 2.186 34.002 31.823 -0.011 0.000 1.060 104 V HN 0.811 nan 8.190 nan 0.000 0.443 105 T N 2.863 117.426 114.554 0.015 0.000 2.788 105 T HA 0.501 4.851 4.350 0.001 0.000 0.296 105 T C -0.609 174.119 174.700 0.046 0.000 1.009 105 T CA -0.303 61.819 62.100 0.036 0.000 0.949 105 T CB 0.660 69.549 68.868 0.035 0.000 0.946 105 T HN 0.587 nan 8.240 nan 0.000 0.453 106 Q N 2.060 121.906 119.800 0.077 0.000 2.451 106 Q HA 0.460 4.800 4.340 0.001 0.000 0.281 106 Q C -0.927 175.194 176.000 0.202 0.000 1.099 106 Q CA -1.086 54.777 55.803 0.100 0.000 0.806 106 Q CB 2.599 31.389 28.738 0.086 0.000 1.419 106 Q HN 0.542 nan 8.270 nan 0.000 0.427 107 M N 3.063 122.749 119.600 0.144 0.000 2.264 107 M HA 0.275 4.755 4.480 0.001 0.000 0.340 107 M C -1.143 175.243 176.300 0.144 0.000 1.420 107 M CA 0.060 55.412 55.300 0.087 0.000 1.254 107 M CB -0.519 32.100 32.600 0.032 0.000 1.575 107 M HN 0.453 nan 8.290 nan 0.000 0.452 108 F N 1.680 121.602 119.950 -0.047 0.000 2.697 108 F HA 1.040 5.567 4.527 0.000 0.000 0.386 108 F C 0.307 176.067 175.800 -0.066 0.000 1.154 108 F CA -1.239 56.722 58.000 -0.065 0.000 1.108 108 F CB 0.413 39.332 39.000 -0.134 0.000 1.429 108 F HN 0.423 nan 8.300 nan 0.000 0.509 109 G N -0.251 108.562 108.800 0.021 0.000 2.420 109 G HA2 0.515 4.475 3.960 0.001 0.000 0.331 109 G HA3 0.515 4.475 3.960 0.001 0.000 0.331 109 G C -1.936 172.827 174.900 -0.228 0.000 1.168 109 G CA -0.718 44.273 45.100 -0.181 0.000 0.936 109 G HN 0.689 nan 8.290 nan 0.000 0.479 110 E N 0.835 120.712 120.200 -0.538 0.000 2.092 110 E HA 0.364 4.714 4.350 0.001 0.000 0.271 110 E C -0.117 176.220 176.600 -0.438 0.000 0.919 110 E CA -0.442 55.679 56.400 -0.466 0.000 0.760 110 E CB 1.828 31.028 29.700 -0.834 0.000 1.106 110 E HN 0.224 nan 8.360 nan 0.000 0.408 111 V N 2.825 122.610 119.914 -0.215 0.000 2.924 111 V HA 0.040 4.160 4.120 0.001 0.000 0.305 111 V C 1.301 177.302 176.094 -0.154 0.000 1.073 111 V CA 0.874 63.000 62.300 -0.290 0.000 1.098 111 V CB 1.383 32.921 31.823 -0.474 0.000 1.000 111 V HN 0.948 nan 8.190 nan 0.000 0.484 112 T N -0.637 113.856 114.554 -0.103 0.000 3.130 112 T HA 0.308 4.658 4.350 0.001 0.000 0.288 112 T C 0.073 174.760 174.700 -0.021 0.000 0.936 112 T CA -0.207 61.921 62.100 0.046 0.000 0.897 112 T CB 0.141 69.139 68.868 0.215 0.000 1.178 112 T HN 0.511 nan 8.240 nan 0.000 0.543 113 E N 0.927 120.954 120.200 -0.289 0.000 2.279 113 E HA 0.611 4.962 4.350 0.001 0.000 0.252 113 E C -1.535 174.527 176.600 -0.896 0.000 0.894 113 E CA -0.235 55.796 56.400 -0.615 0.000 0.785 113 E CB 1.694 31.226 29.700 -0.280 0.000 1.237 113 E HN 0.314 nan 8.360 nan 0.000 0.418 114 M N 5.605 124.376 119.600 -1.382 0.000 2.078 114 M HA 0.413 4.893 4.480 0.001 0.000 0.320 114 M C -2.419 173.631 176.300 -0.418 0.000 0.969 114 M CA -2.314 52.525 55.300 -0.768 0.000 0.929 114 M CB 1.619 33.899 32.600 -0.533 0.000 1.504 114 M HN 0.169 nan 8.290 nan 0.000 0.419 115 P HA 0.087 nan 4.420 nan 0.000 0.265 115 P C -0.106 177.303 177.300 0.181 0.000 1.222 115 P CA 0.125 63.278 63.100 0.088 0.000 0.767 115 P CB 0.654 32.459 31.700 0.174 0.000 0.801 116 A N 3.884 126.796 122.820 0.154 0.000 2.248 116 A HA -0.102 4.219 4.320 0.001 0.000 0.210 116 A C 1.599 179.262 177.584 0.131 0.000 1.174 116 A CA 0.888 53.019 52.037 0.156 0.000 0.750 116 A CB -0.841 18.241 19.000 0.136 0.000 0.780 116 A HN 0.431 nan 8.150 nan 0.000 0.478 117 L N -0.130 121.170 121.223 0.127 0.000 2.189 117 L HA 0.126 4.466 4.340 0.001 0.000 0.199 117 L C -0.641 176.252 176.870 0.039 0.000 1.074 117 L CA 1.623 56.511 54.840 0.081 0.000 0.783 117 L CB -1.479 40.623 42.059 0.072 0.000 0.955 117 L HN 0.198 nan 8.230 nan 0.000 0.460 118 P HA -0.019 nan 4.420 nan 0.000 0.222 118 P C 1.749 178.906 177.300 -0.238 0.000 1.157 118 P CA 1.044 64.050 63.100 -0.157 0.000 0.816 118 P CB 0.020 31.473 31.700 -0.412 0.000 0.813 119 F N -0.230 119.736 119.950 0.027 0.000 2.113 119 F HA -0.033 4.494 4.527 0.001 0.000 0.297 119 F C 2.423 178.242 175.800 0.033 0.000 1.103 119 F CA 0.714 58.712 58.000 -0.004 0.000 1.248 119 F CB -1.344 37.638 39.000 -0.030 0.000 0.999 119 F HN -0.179 nan 8.300 nan 0.000 0.475 120 M N 0.597 120.326 119.600 0.215 0.000 2.539 120 M HA -0.063 4.417 4.480 0.001 0.000 0.261 120 M C 1.331 177.666 176.300 0.057 0.000 1.069 120 M CA 1.554 56.952 55.300 0.164 0.000 1.081 120 M CB -0.843 31.843 32.600 0.142 0.000 1.412 120 M HN 0.205 nan 8.290 nan 0.000 0.482 121 L N -0.556 120.676 121.223 0.016 0.000 2.249 121 L HA 0.252 4.592 4.340 0.001 0.000 0.207 121 L C 1.253 178.019 176.870 -0.172 0.000 1.090 121 L CA 0.003 54.801 54.840 -0.070 0.000 0.802 121 L CB -0.985 41.038 42.059 -0.060 0.000 0.947 121 L HN 0.251 nan 8.230 nan 0.000 0.453 122 A N 0.429 123.118 122.820 -0.218 0.000 2.462 122 A HA 0.056 4.376 4.320 0.001 0.000 0.243 122 A C 0.963 178.216 177.584 -0.552 0.000 1.076 122 A CA -0.069 51.595 52.037 -0.622 0.000 0.773 122 A CB 0.240 18.616 19.000 -1.041 0.000 1.010 122 A HN 0.228 nan 8.150 nan 0.000 0.493 123 E N 0.841 120.643 120.200 -0.663 0.000 2.472 123 E HA 0.106 4.456 4.350 0.001 0.000 0.196 123 E C -0.428 175.829 176.600 -0.571 0.000 1.033 123 E CA 0.219 56.278 56.400 -0.568 0.000 0.886 123 E CB 0.024 29.340 29.700 -0.640 0.000 0.944 123 E HN 0.703 nan 8.360 nan 0.000 0.492 124 F N -0.479 119.187 119.950 -0.473 0.000 2.509 124 F HA 0.444 4.971 4.527 0.001 0.000 0.334 124 F C 0.949 176.668 175.800 -0.134 0.000 1.060 124 F CA -1.096 56.627 58.000 -0.462 0.000 0.997 124 F CB 0.670 39.385 39.000 -0.475 0.000 1.271 124 F HN -0.351 nan 8.300 nan 0.000 0.488 125 D N -0.313 120.151 120.400 0.106 0.000 2.366 125 D HA 0.279 4.919 4.640 0.001 0.000 0.205 125 D C 0.767 176.917 176.300 -0.251 0.000 1.022 125 D CA 0.698 54.664 54.000 -0.057 0.000 0.868 125 D CB 0.851 41.749 40.800 0.163 0.000 0.953 125 D HN 0.761 nan 8.370 nan 0.000 0.514 126 G N 0.077 108.733 108.800 -0.239 0.000 2.753 126 G HA2 0.474 4.434 3.960 0.001 0.000 0.303 126 G HA3 0.474 4.434 3.960 0.001 0.000 0.303 126 G C -1.802 172.592 174.900 -0.843 0.000 1.242 126 G CA -0.257 44.318 45.100 -0.875 0.000 0.810 126 G HN 0.085 nan 8.290 nan 0.000 0.515 127 V N -1.055 118.167 119.914 -1.154 0.000 2.971 127 V HA 0.789 4.909 4.120 0.001 0.000 0.309 127 V C -1.464 174.268 176.094 -0.604 0.000 1.130 127 V CA -0.692 61.134 62.300 -0.790 0.000 0.964 127 V CB 2.016 33.465 31.823 -0.624 0.000 1.029 127 V HN 0.830 nan 8.190 nan 0.000 0.427 128 V N 5.363 124.977 119.914 -0.501 0.000 2.409 128 V HA 0.685 4.805 4.120 0.001 0.000 0.290 128 V C 0.770 176.766 176.094 -0.164 0.000 1.017 128 V CA 0.069 62.163 62.300 -0.343 0.000 0.841 128 V CB 1.325 32.847 31.823 -0.502 0.000 1.003 128 V HN 1.179 nan 8.190 nan 0.000 0.426 129 G N 4.865 113.634 108.800 -0.051 0.000 2.403 129 G HA2 0.448 4.408 3.960 0.001 0.000 0.259 129 G HA3 0.448 4.408 3.960 0.001 0.000 0.259 129 G C 0.402 175.309 174.900 0.012 0.000 1.244 129 G CA -0.457 44.648 45.100 0.008 0.000 0.849 129 G HN 0.572 nan 8.290 nan 0.000 0.532 130 M N 2.895 122.490 119.600 -0.008 0.000 2.560 130 M HA 0.199 4.680 4.480 0.001 0.000 0.297 130 M C 1.188 177.608 176.300 0.200 0.000 1.201 130 M CA -0.494 54.754 55.300 -0.087 0.000 0.973 130 M CB 0.295 32.690 32.600 -0.342 0.000 1.401 130 M HN 0.527 nan 8.290 nan 0.000 0.497 131 G N 0.154 109.101 108.800 0.244 0.000 2.621 131 G HA2 0.490 4.451 3.960 0.001 0.000 0.271 131 G HA3 0.490 4.451 3.960 0.001 0.000 0.271 131 G C -0.461 174.657 174.900 0.364 0.000 1.236 131 G CA -0.501 44.834 45.100 0.391 0.000 0.958 131 G HN 0.214 nan 8.290 nan 0.000 0.512 132 F N -1.484 118.497 119.950 0.052 0.000 2.291 132 F HA 0.327 4.855 4.527 0.001 0.000 0.305 132 F C 1.780 177.606 175.800 0.042 0.000 1.171 132 F CA -0.657 57.352 58.000 0.015 0.000 1.090 132 F CB 1.074 40.014 39.000 -0.099 0.000 1.436 132 F HN 0.206 nan 8.300 nan 0.000 0.509 133 I N 0.292 120.988 120.570 0.210 0.000 2.617 133 I HA -0.153 4.017 4.170 0.001 0.000 0.256 133 I C 1.628 177.813 176.117 0.114 0.000 1.167 133 I CA 1.024 62.400 61.300 0.128 0.000 1.469 133 I CB -0.136 37.917 38.000 0.089 0.000 1.098 133 I HN 0.642 nan 8.210 nan 0.000 0.436 134 E N 0.686 120.965 120.200 0.130 0.000 2.118 134 E HA -0.247 4.103 4.350 0.001 0.000 0.195 134 E C 1.863 178.507 176.600 0.073 0.000 0.992 134 E CA 1.184 57.631 56.400 0.079 0.000 0.804 134 E CB -0.105 29.622 29.700 0.045 0.000 0.741 134 E HN 0.513 nan 8.360 nan 0.000 0.458 135 Q N -0.344 119.519 119.800 0.105 0.000 2.403 135 Q HA 0.242 4.582 4.340 0.001 0.000 0.203 135 Q C 0.012 176.075 176.000 0.105 0.000 0.932 135 Q CA 0.139 56.001 55.803 0.098 0.000 0.945 135 Q CB 0.604 29.415 28.738 0.122 0.000 1.045 135 Q HN 0.129 nan 8.270 nan 0.000 0.511 136 A N 1.115 123.996 122.820 0.101 0.000 2.371 136 A HA 0.286 4.606 4.320 0.001 0.000 0.257 136 A C -0.168 177.455 177.584 0.065 0.000 1.089 136 A CA -0.398 51.695 52.037 0.093 0.000 0.794 136 A CB 0.250 19.302 19.000 0.085 0.000 1.029 136 A HN 0.145 nan 8.150 nan 0.000 0.488 137 I N 1.843 122.448 120.570 0.057 0.000 2.337 137 I HA 0.454 4.625 4.170 0.001 0.000 0.291 137 I C 1.238 177.367 176.117 0.021 0.000 1.046 137 I CA 1.462 62.777 61.300 0.025 0.000 1.324 137 I CB 0.666 38.665 38.000 -0.002 0.000 1.409 137 I HN 1.071 nan 8.210 nan 0.000 0.494 138 G N 5.475 114.284 108.800 0.014 0.000 2.144 138 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 138 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 138 G C 0.748 175.658 174.900 0.017 0.000 0.988 138 G CA 0.013 45.119 45.100 0.009 0.000 0.659 138 G HN 0.817 nan 8.290 nan 0.000 0.522 139 R N -1.345 119.171 120.500 0.027 0.000 3.034 139 R HA -0.092 4.248 4.340 0.001 0.000 0.237 139 R C -0.368 175.950 176.300 0.030 0.000 0.861 139 R CA 0.927 57.046 56.100 0.033 0.000 0.588 139 R CB -1.626 28.689 30.300 0.026 0.000 1.035 139 R HN 0.749 nan 8.270 nan 0.000 0.488 140 V N 2.728 122.664 119.914 0.037 0.000 2.394 140 V HA 0.225 4.345 4.120 0.001 0.000 0.282 140 V C 0.613 176.732 176.094 0.042 0.000 1.031 140 V CA -0.268 62.052 62.300 0.033 0.000 0.881 140 V CB 1.917 33.760 31.823 0.034 0.000 0.982 140 V HN 0.480 nan 8.190 nan 0.000 0.451 141 T N 8.867 123.442 114.554 0.034 0.000 2.871 141 T HA 0.140 4.491 4.350 0.001 0.000 0.296 141 T C -2.205 172.520 174.700 0.043 0.000 0.998 141 T CA -0.299 61.823 62.100 0.036 0.000 1.162 141 T CB 0.467 69.349 68.868 0.023 0.000 0.947 141 T HN 0.499 nan 8.240 nan 0.000 0.536 142 P HA 0.287 nan 4.420 nan 0.000 0.274 142 P C 1.068 178.395 177.300 0.046 0.000 1.246 142 P CA -0.705 62.431 63.100 0.059 0.000 0.795 142 P CB 0.709 32.455 31.700 0.077 0.000 1.006 143 I N -0.203 120.397 120.570 0.050 0.000 2.493 143 I HA -0.195 3.975 4.170 0.001 0.000 0.254 143 I C 1.757 177.908 176.117 0.056 0.000 1.160 143 I CA 1.166 62.488 61.300 0.036 0.000 1.445 143 I CB -0.179 37.840 38.000 0.031 0.000 1.086 143 I HN 0.189 nan 8.210 nan 0.000 0.433 144 F N 1.365 121.259 119.950 -0.093 0.000 2.234 144 F HA -0.178 4.349 4.527 0.001 0.000 0.296 144 F C 1.877 177.644 175.800 -0.054 0.000 1.089 144 F CA 1.480 59.413 58.000 -0.112 0.000 1.343 144 F CB -0.057 38.822 39.000 -0.203 0.000 1.040 144 F HN 0.105 nan 8.300 nan 0.000 0.498 145 D N 0.047 120.463 120.400 0.027 0.000 2.123 145 D HA -0.212 4.428 4.640 0.001 0.000 0.196 145 D C 1.941 178.179 176.300 -0.103 0.000 0.992 145 D CA 1.149 55.125 54.000 -0.041 0.000 0.833 145 D CB -0.477 40.324 40.800 0.001 0.000 0.954 145 D HN 0.189 nan 8.370 nan 0.000 0.455 146 N N 0.212 118.866 118.700 -0.077 0.000 2.104 146 N HA -0.094 4.646 4.740 0.001 0.000 0.190 146 N C 1.924 177.364 175.510 -0.116 0.000 1.024 146 N CA 0.623 53.631 53.050 -0.071 0.000 0.853 146 N CB -0.103 38.362 38.487 -0.036 0.000 1.008 146 N HN 0.260 nan 8.380 nan 0.000 0.424 147 I N 0.669 121.123 120.570 -0.194 0.000 2.163 147 I HA -0.224 3.946 4.170 0.001 0.000 0.240 147 I C 1.889 177.835 176.117 -0.285 0.000 1.081 147 I CA 0.581 61.732 61.300 -0.249 0.000 1.353 147 I CB -0.178 37.634 38.000 -0.314 0.000 1.054 147 I HN 0.032 nan 8.210 nan 0.000 0.407 148 I N 1.055 121.365 120.570 -0.433 0.000 2.502 148 I HA -0.267 3.903 4.170 0.001 0.000 0.258 148 I C 2.630 178.646 176.117 -0.168 0.000 1.172 148 I CA 1.699 62.794 61.300 -0.342 0.000 1.430 148 I CB -1.091 36.694 38.000 -0.357 0.000 1.086 148 I HN 0.313 nan 8.210 nan 0.000 0.440 149 S N -1.260 114.356 115.700 -0.139 0.000 2.548 149 S HA -0.072 4.398 4.470 0.001 0.000 0.215 149 S C 1.762 176.323 174.600 -0.064 0.000 0.976 149 S CA 0.106 58.258 58.200 -0.080 0.000 0.908 149 S CB -0.091 63.075 63.200 -0.058 0.000 0.781 149 S HN 0.433 nan 8.310 nan 0.000 0.519 150 Q N 0.911 120.665 119.800 -0.077 0.000 2.291 150 Q HA 0.182 4.523 4.340 0.001 0.000 0.205 150 Q C 1.707 177.682 176.000 -0.042 0.000 0.970 150 Q CA 1.311 57.081 55.803 -0.055 0.000 0.876 150 Q CB -0.530 28.172 28.738 -0.061 0.000 0.935 150 Q HN 0.813 nan 8.270 nan 0.000 0.455 151 G N -1.409 107.361 108.800 -0.050 0.000 2.284 151 G HA2 -0.350 3.610 3.960 0.001 0.000 0.247 151 G HA3 -0.350 3.610 3.960 0.001 0.000 0.247 151 G C 0.911 175.795 174.900 -0.027 0.000 1.012 151 G CA 0.358 45.438 45.100 -0.033 0.000 0.618 151 G HN 0.264 nan 8.290 nan 0.000 0.521 152 V N 1.791 121.686 119.914 -0.032 0.000 2.250 152 V HA -0.098 4.022 4.120 0.001 0.000 0.250 152 V C 2.162 178.247 176.094 -0.015 0.000 1.060 152 V CA 2.145 64.432 62.300 -0.023 0.000 1.030 152 V CB -0.483 31.322 31.823 -0.029 0.000 0.643 152 V HN 0.526 nan 8.190 nan 0.000 0.445 153 L N -0.010 121.196 121.223 -0.028 0.000 2.483 153 L HA 0.004 4.344 4.340 0.001 0.000 0.277 153 L C 1.729 178.615 176.870 0.026 0.000 1.248 153 L CA 0.001 54.842 54.840 0.002 0.000 0.825 153 L CB -0.072 41.983 42.059 -0.006 0.000 1.096 153 L HN 0.124 nan 8.230 nan 0.000 0.512 154 K N 0.680 121.112 120.400 0.053 0.000 2.186 154 K HA 0.035 4.355 4.320 0.001 0.000 0.202 154 K C -0.110 176.529 176.600 0.066 0.000 1.052 154 K CA 0.861 57.181 56.287 0.055 0.000 0.965 154 K CB 0.144 32.677 32.500 0.054 0.000 0.746 154 K HN 0.729 nan 8.250 nan 0.000 0.457 155 E N -1.086 119.173 120.200 0.098 0.000 2.378 155 E HA 0.137 4.487 4.350 0.001 0.000 0.283 155 E C -1.447 175.274 176.600 0.201 0.000 0.979 155 E CA -0.604 55.865 56.400 0.115 0.000 0.795 155 E CB 0.511 30.264 29.700 0.090 0.000 1.221 155 E HN -0.294 nan 8.360 nan 0.000 0.428 156 D N 1.495 122.009 120.400 0.190 0.000 2.821 156 D HA 0.143 4.783 4.640 0.001 0.000 0.224 156 D C -1.112 175.387 176.300 0.332 0.000 1.071 156 D CA 0.639 54.816 54.000 0.295 0.000 1.182 156 D CB -0.065 40.843 40.800 0.180 0.000 1.161 156 D HN 0.266 nan 8.370 nan 0.000 0.449 157 V N 1.376 121.513 119.914 0.372 0.000 3.147 157 V HA 0.649 4.769 4.120 0.001 0.000 0.306 157 V C -1.101 175.084 176.094 0.152 0.000 1.209 157 V CA -0.970 61.410 62.300 0.132 0.000 1.023 157 V CB 2.244 34.107 31.823 0.066 0.000 1.059 157 V HN 0.141 nan 8.190 nan 0.000 0.435 158 F N 0.768 120.659 119.950 -0.098 0.000 2.650 158 F HA 0.867 5.395 4.527 0.000 0.000 0.310 158 F C -0.680 175.116 175.800 -0.006 0.000 1.112 158 F CA -0.573 57.350 58.000 -0.128 0.000 0.986 158 F CB 1.487 40.276 39.000 -0.352 0.000 1.285 158 F HN 0.271 nan 8.300 nan 0.000 0.440 159 S N 1.572 117.311 115.700 0.065 0.000 2.634 159 S HA 0.833 5.304 4.470 0.001 0.000 0.296 159 S C -1.645 172.864 174.600 -0.152 0.000 1.104 159 S CA -0.660 57.561 58.200 0.035 0.000 0.920 159 S CB 1.619 64.866 63.200 0.078 0.000 1.111 159 S HN 0.543 nan 8.310 nan 0.000 0.493 160 F N 1.493 121.219 119.950 -0.374 0.000 2.565 160 F HA 0.553 5.081 4.527 0.001 0.000 0.313 160 F C -0.987 174.419 175.800 -0.657 0.000 1.091 160 F CA -0.734 57.005 58.000 -0.434 0.000 0.915 160 F CB 1.686 40.423 39.000 -0.438 0.000 1.208 160 F HN 0.535 nan 8.300 nan 0.000 0.453 161 Y N 3.364 123.422 120.300 -0.403 0.000 2.386 161 Y HA 0.560 5.110 4.550 0.001 0.000 0.334 161 Y C -2.229 173.681 175.900 0.016 0.000 1.002 161 Y CA -1.741 56.194 58.100 -0.276 0.000 1.068 161 Y CB 0.917 39.255 38.460 -0.203 0.000 1.203 161 Y HN 0.441 nan 8.280 nan 0.000 0.443 162 Y N 6.169 126.092 120.300 -0.628 0.000 2.326 162 Y HA 0.267 4.818 4.550 0.001 0.000 0.329 162 Y C 0.217 175.778 175.900 -0.564 0.000 0.973 162 Y CA -1.813 55.889 58.100 -0.662 0.000 1.162 162 Y CB 1.266 39.267 38.460 -0.764 0.000 1.147 162 Y HN 0.763 nan 8.280 nan 0.000 0.456 163 N N 3.640 122.128 118.700 -0.353 0.000 2.371 163 N HA 0.200 4.940 4.740 0.001 0.000 0.243 163 N C -0.308 175.241 175.510 0.064 0.000 1.287 163 N CA -0.515 52.453 53.050 -0.137 0.000 0.911 163 N CB 1.257 39.710 38.487 -0.056 0.000 1.142 163 N HN 0.536 nan 8.380 nan 0.000 0.451 164 R N -0.334 120.200 120.500 0.058 0.000 2.583 164 R HA 0.035 4.375 4.340 0.001 0.000 0.268 164 R C -0.265 176.061 176.300 0.043 0.000 1.101 164 R CA -0.664 55.481 56.100 0.075 0.000 1.180 164 R CB 0.062 30.398 30.300 0.060 0.000 1.128 164 R HN 0.688 nan 8.270 nan 0.000 0.568 165 D N 0.627 121.049 120.400 0.038 0.000 2.497 165 D HA 0.081 4.721 4.640 0.001 0.000 0.285 165 D C -0.590 175.705 176.300 -0.008 0.000 1.452 165 D CA 1.000 54.993 54.000 -0.012 0.000 1.132 165 D CB -0.379 40.399 40.800 -0.037 0.000 1.132 165 D HN 0.702 nan 8.370 nan 0.000 0.555 172 L N 1.385 122.651 121.223 0.072 0.000 2.349 172 L HA 0.660 5.000 4.340 0.001 0.000 0.200 172 L C 1.376 178.257 176.870 0.019 0.000 1.064 172 L CA 2.100 56.983 54.840 0.071 0.000 0.821 172 L CB -0.320 41.830 42.059 0.153 0.000 1.027 172 L HN 1.182 nan 8.230 nan 0.000 0.476 173 G N -0.887 107.906 108.800 -0.012 0.000 2.493 173 G HA2 0.143 4.103 3.960 0.001 0.000 0.206 173 G HA3 0.143 4.103 3.960 0.001 0.000 0.206 173 G C 0.727 175.598 174.900 -0.048 0.000 1.109 173 G CA -0.343 44.728 45.100 -0.047 0.000 0.689 173 G HN 1.349 nan 8.290 nan 0.000 0.516 174 G N -0.987 107.777 108.800 -0.060 0.000 2.337 174 G HA2 0.629 4.589 3.960 0.001 0.000 0.298 174 G HA3 0.629 4.589 3.960 0.001 0.000 0.298 174 G C -1.535 173.402 174.900 0.061 0.000 1.335 174 G CA 0.834 45.873 45.100 -0.102 0.000 0.875 174 G HN 1.398 nan 8.290 nan 0.000 0.579 175 Q N -0.642 119.207 119.800 0.082 0.000 2.479 175 Q HA 0.538 4.878 4.340 0.001 0.000 0.276 175 Q C -1.836 174.058 176.000 -0.178 0.000 0.989 175 Q CA -0.869 54.947 55.803 0.021 0.000 0.864 175 Q CB 2.025 30.857 28.738 0.157 0.000 1.444 175 Q HN 0.699 nan 8.270 nan 0.000 0.388 176 I N 2.514 122.890 120.570 -0.323 0.000 2.474 176 I HA 0.514 4.685 4.170 0.001 0.000 0.294 176 I C -0.525 175.424 176.117 -0.279 0.000 1.005 176 I CA -1.135 59.834 61.300 -0.552 0.000 1.113 176 I CB 2.030 39.531 38.000 -0.833 0.000 1.289 176 I HN 0.381 nan 8.210 nan 0.000 0.436 177 V N 6.740 126.548 119.914 -0.176 0.000 2.407 177 V HA 0.388 4.508 4.120 0.001 0.000 0.291 177 V C -0.067 176.046 176.094 0.031 0.000 1.018 177 V CA -0.556 61.729 62.300 -0.025 0.000 0.842 177 V CB 1.910 33.786 31.823 0.088 0.000 0.996 177 V HN 0.463 nan 8.190 nan 0.000 0.426 178 L N 4.647 125.898 121.223 0.048 0.000 2.265 178 L HA 0.731 5.072 4.340 0.001 0.000 0.288 178 L C 1.249 178.254 176.870 0.225 0.000 1.058 178 L CA 0.469 55.421 54.840 0.187 0.000 0.809 178 L CB 0.986 43.142 42.059 0.161 0.000 1.179 178 L HN 0.939 nan 8.230 nan 0.000 0.429 179 G N 1.861 110.847 108.800 0.311 0.000 2.231 179 G HA2 0.014 3.974 3.960 0.001 0.000 0.206 179 G HA3 0.014 3.974 3.960 0.001 0.000 0.206 179 G C 0.222 175.229 174.900 0.179 0.000 0.996 179 G CA -0.202 45.038 45.100 0.233 0.000 0.645 179 G HN 1.215 nan 8.290 nan 0.000 0.498 180 G N -1.136 107.768 108.800 0.174 0.000 2.392 180 G HA2 0.742 4.702 3.960 0.001 0.000 0.260 180 G HA3 0.742 4.702 3.960 0.001 0.000 0.260 180 G C -0.406 174.617 174.900 0.205 0.000 1.226 180 G CA 1.053 46.250 45.100 0.161 0.000 0.913 180 G HN 1.928 nan 8.290 nan 0.000 0.483 181 S N -1.109 114.749 115.700 0.264 0.000 2.704 181 S HA 0.752 5.222 4.470 0.001 0.000 0.296 181 S C -1.824 172.981 174.600 0.341 0.000 1.138 181 S CA 0.196 58.635 58.200 0.399 0.000 0.875 181 S CB 2.487 65.993 63.200 0.511 0.000 1.151 181 S HN 1.246 nan 8.310 nan 0.000 0.500 182 D N -0.014 120.620 120.400 0.390 0.000 2.686 182 D HA 0.545 5.185 4.640 0.001 0.000 0.249 182 D C -2.459 173.861 176.300 0.034 0.000 1.260 182 D CA -1.945 52.168 54.000 0.188 0.000 0.910 182 D CB 2.147 43.086 40.800 0.231 0.000 1.323 182 D HN 0.191 nan 8.370 nan 0.000 0.561 183 P HA -0.015 nan 4.420 nan 0.000 0.237 183 P C 0.786 177.750 177.300 -0.559 0.000 1.178 183 P CA 0.522 63.282 63.100 -0.566 0.000 0.766 183 P CB 0.349 31.741 31.700 -0.513 0.000 0.876 184 Q N -1.698 117.850 119.800 -0.421 0.000 2.436 184 Q HA -0.104 4.237 4.340 0.001 0.000 0.209 184 Q C 1.001 176.574 176.000 -0.711 0.000 0.965 184 Q CA 1.239 56.729 55.803 -0.523 0.000 0.910 184 Q CB -0.896 27.561 28.738 -0.468 0.000 0.980 184 Q HN 0.521 nan 8.270 nan 0.000 0.491 185 H N -1.340 117.549 119.070 -0.302 0.000 2.520 185 H HA 0.188 4.744 4.556 0.001 0.000 0.284 185 H C -0.950 174.278 175.328 -0.167 0.000 1.037 185 H CA -0.378 55.478 56.048 -0.320 0.000 1.168 185 H CB 0.284 29.780 29.762 -0.442 0.000 1.497 185 H HN 0.171 nan 8.280 nan 0.000 0.547 186 Y N -1.519 118.575 120.300 -0.343 0.000 2.624 186 Y HA 0.345 4.895 4.550 0.001 0.000 0.334 186 Y C -1.425 174.306 175.900 -0.283 0.000 1.155 186 Y CA -1.704 56.203 58.100 -0.322 0.000 1.046 186 Y CB 0.996 39.091 38.460 -0.608 0.000 1.316 186 Y HN 0.001 nan 8.280 nan 0.000 0.457 187 E N 1.745 121.937 120.200 -0.015 0.000 2.212 187 E HA 0.689 5.040 4.350 0.001 0.000 0.268 187 E C 0.154 176.711 176.600 -0.072 0.000 0.902 187 E CA -0.677 55.650 56.400 -0.122 0.000 0.779 187 E CB 2.096 31.736 29.700 -0.100 0.000 1.172 187 E HN 1.585 nan 8.360 nan 0.000 0.409 188 G N 2.334 111.052 108.800 -0.136 0.000 2.548 188 G HA2 -0.227 3.733 3.960 0.001 0.000 0.208 188 G HA3 -0.227 3.733 3.960 0.001 0.000 0.208 188 G C -1.096 173.746 174.900 -0.097 0.000 1.308 188 G CA -0.295 44.742 45.100 -0.106 0.000 0.924 188 G HN 0.767 nan 8.290 nan 0.000 0.540 189 N N -1.039 117.581 118.700 -0.134 0.000 2.258 189 N HA 0.661 5.401 4.740 0.001 0.000 0.299 189 N C 0.151 175.528 175.510 -0.221 0.000 1.047 189 N CA -0.851 52.136 53.050 -0.105 0.000 0.814 189 N CB 0.933 39.427 38.487 0.010 0.000 1.413 189 N HN 0.463 nan 8.380 nan 0.000 0.478 190 F N 1.307 121.173 119.950 -0.141 0.000 2.657 190 F HA -0.025 4.503 4.527 0.000 0.000 0.347 190 F C 0.685 176.332 175.800 -0.255 0.000 1.180 190 F CA 0.789 58.602 58.000 -0.311 0.000 1.383 190 F CB 0.284 39.005 39.000 -0.465 0.000 1.077 190 F HN 0.388 nan 8.300 nan 0.000 0.622 191 H N 0.547 119.581 119.070 -0.059 0.000 3.108 191 H HA 0.246 4.802 4.556 0.001 0.000 0.329 191 H C -1.278 173.924 175.328 -0.211 0.000 0.978 191 H CA -1.007 55.034 56.048 -0.011 0.000 1.413 191 H CB 0.912 30.748 29.762 0.124 0.000 1.670 191 H HN 0.401 nan 8.280 nan 0.000 0.512 192 Y N 2.825 123.208 120.300 0.139 0.000 2.304 192 Y HA 0.199 4.749 4.550 0.001 0.000 0.327 192 Y C 0.463 176.363 175.900 -0.001 0.000 1.209 192 Y CA -0.715 57.371 58.100 -0.023 0.000 1.299 192 Y CB 0.860 39.278 38.460 -0.071 0.000 1.249 192 Y HN 0.440 nan 8.280 nan 0.000 0.519 193 I N 3.588 124.203 120.570 0.076 0.000 2.495 193 I HA 0.143 4.313 4.170 0.001 0.000 0.277 193 I C -0.857 175.282 176.117 0.036 0.000 1.045 193 I CA -1.266 60.067 61.300 0.054 0.000 1.135 193 I CB 0.500 38.515 38.000 0.025 0.000 1.241 193 I HN 0.651 nan 8.210 nan 0.000 0.469 194 N N 5.069 123.797 118.700 0.047 0.000 2.412 194 N HA 0.020 4.760 4.740 0.001 0.000 0.254 194 N C -0.268 175.246 175.510 0.007 0.000 1.232 194 N CA -0.412 52.653 53.050 0.025 0.000 0.880 194 N CB 0.678 39.173 38.487 0.013 0.000 1.076 194 N HN 0.351 nan 8.380 nan 0.000 0.458 195 L N 2.325 123.547 121.223 -0.002 0.000 2.615 195 L HA 0.021 4.362 4.340 0.001 0.000 0.271 195 L C 1.384 178.216 176.870 -0.063 0.000 1.183 195 L CA 0.485 55.300 54.840 -0.042 0.000 0.933 195 L CB -0.357 41.647 42.059 -0.093 0.000 1.199 195 L HN 0.749 nan 8.230 nan 0.000 0.487 196 I N 4.188 124.722 120.570 -0.060 0.000 3.083 196 I HA -0.155 4.015 4.170 0.001 0.000 0.273 196 I C 0.270 176.339 176.117 -0.080 0.000 1.297 196 I CA 0.610 61.877 61.300 -0.055 0.000 1.452 196 I CB -0.320 37.656 38.000 -0.039 0.000 1.078 196 I HN 0.729 nan 8.210 nan 0.000 0.484 197 K N -1.018 119.305 120.400 -0.127 0.000 2.848 197 K HA 0.043 4.363 4.320 0.001 0.000 0.308 197 K C -0.465 175.969 176.600 -0.277 0.000 1.197 197 K CA -0.537 55.657 56.287 -0.156 0.000 1.000 197 K CB -0.214 32.209 32.500 -0.129 0.000 1.360 197 K HN -0.247 nan 8.250 nan 0.000 0.413 198 T N 0.639 115.007 114.554 -0.309 0.000 2.855 198 T HA 0.428 4.779 4.350 0.001 0.000 0.314 198 T C 1.260 175.572 174.700 -0.647 0.000 1.077 198 T CA 2.263 64.034 62.100 -0.548 0.000 1.095 198 T CB 0.326 69.023 68.868 -0.285 0.000 0.987 198 T HN 1.150 nan 8.240 nan 0.000 0.546 199 G N 1.928 110.035 108.800 -1.155 0.000 2.792 199 G HA2 -0.162 3.798 3.960 0.001 0.000 0.201 199 G HA3 -0.162 3.798 3.960 0.001 0.000 0.201 199 G C -0.116 174.402 174.900 -0.637 0.000 1.322 199 G CA -0.025 44.698 45.100 -0.629 0.000 0.910 199 G HN 1.272 nan 8.290 nan 0.000 0.535 200 V N -1.813 117.748 119.914 -0.590 0.000 3.019 200 V HA 0.757 4.877 4.120 0.001 0.000 0.317 200 V C -0.364 175.500 176.094 -0.383 0.000 1.094 200 V CA -1.012 61.100 62.300 -0.315 0.000 1.000 200 V CB 1.700 33.456 31.823 -0.112 0.000 1.060 200 V HN 0.383 nan 8.190 nan 0.000 0.443 201 W N 1.533 122.827 121.300 -0.009 0.000 1.714 201 W HA 0.572 5.232 4.660 0.000 0.000 0.363 201 W C 0.362 176.911 176.519 0.050 0.000 0.724 201 W CA 0.053 57.447 57.345 0.082 0.000 1.804 201 W CB 0.285 29.882 29.460 0.229 0.000 1.900 201 W HN 0.602 nan 8.180 nan 0.000 0.296 202 Q N 2.251 122.133 119.800 0.137 0.000 2.413 202 Q HA 0.701 5.041 4.340 0.001 0.000 0.276 202 Q C -0.340 175.687 176.000 0.045 0.000 1.099 202 Q CA -0.774 55.078 55.803 0.082 0.000 0.814 202 Q CB 2.230 30.990 28.738 0.037 0.000 1.379 202 Q HN 0.471 nan 8.270 nan 0.000 0.436 203 I N -1.511 119.077 120.570 0.030 0.000 3.516 203 I HA 0.625 4.795 4.170 0.001 0.000 0.297 203 I C -1.102 175.014 176.117 -0.001 0.000 1.139 203 I CA -1.194 60.113 61.300 0.012 0.000 1.020 203 I CB 1.885 39.894 38.000 0.016 0.000 1.341 203 I HN 0.488 nan 8.210 nan 0.000 0.490 204 Q N 1.777 121.572 119.800 -0.008 0.000 2.282 204 Q HA 0.609 4.949 4.340 0.001 0.000 0.260 204 Q C -1.241 174.742 176.000 -0.029 0.000 0.964 204 Q CA -0.522 55.272 55.803 -0.014 0.000 0.880 204 Q CB 1.822 30.550 28.738 -0.016 0.000 1.286 204 Q HN 0.738 nan 8.270 nan 0.000 0.445 205 M N 3.832 123.404 119.600 -0.047 0.000 2.190 205 M HA 0.406 4.886 4.480 0.001 0.000 0.312 205 M C -0.884 175.360 176.300 -0.092 0.000 0.990 205 M CA -0.394 54.862 55.300 -0.074 0.000 0.927 205 M CB 1.214 33.736 32.600 -0.129 0.000 1.571 205 M HN 0.664 nan 8.290 nan 0.000 0.427 206 K N 3.075 123.405 120.400 -0.117 0.000 2.546 206 K HA 0.442 4.762 4.320 0.001 0.000 0.198 206 K C 0.060 176.564 176.600 -0.160 0.000 1.028 206 K CA 0.142 56.313 56.287 -0.193 0.000 1.150 206 K CB -0.049 32.230 32.500 -0.368 0.000 0.876 206 K HN 0.854 nan 8.250 nan 0.000 0.508 207 G N -0.023 108.713 108.800 -0.105 0.000 2.634 207 G HA2 -0.003 3.957 3.960 0.001 0.000 0.568 207 G HA3 -0.003 3.957 3.960 0.001 0.000 0.568 207 G C -1.332 173.496 174.900 -0.120 0.000 1.495 207 G CA -1.192 43.857 45.100 -0.085 0.000 0.903 207 G HN -0.045 nan 8.290 nan 0.000 0.646 208 V N 1.473 121.270 119.914 -0.195 0.000 2.347 208 V HA 0.739 4.860 4.120 0.001 0.000 0.280 208 V C 0.671 176.622 176.094 -0.239 0.000 1.021 208 V CA -0.142 61.950 62.300 -0.347 0.000 0.847 208 V CB 1.525 33.041 31.823 -0.511 0.000 0.990 208 V HN 1.230 nan 8.190 nan 0.000 0.444 209 S N 5.215 120.758 115.700 -0.262 0.000 2.498 209 S HA 0.582 5.052 4.470 0.001 0.000 0.324 209 S C -0.600 173.883 174.600 -0.195 0.000 1.071 209 S CA -0.535 57.564 58.200 -0.169 0.000 1.113 209 S CB 1.013 64.154 63.200 -0.097 0.000 0.976 209 S HN 0.484 nan 8.310 nan 0.000 0.462 210 V N 5.915 125.742 119.914 -0.145 0.000 2.432 210 V HA 0.659 4.780 4.120 0.001 0.000 0.275 210 V C 1.638 177.686 176.094 -0.076 0.000 1.043 210 V CA 0.346 62.571 62.300 -0.125 0.000 0.925 210 V CB -0.061 31.704 31.823 -0.097 0.000 0.985 210 V HN 1.298 nan 8.190 nan 0.000 0.466 211 G N 4.881 113.641 108.800 -0.066 0.000 2.634 211 G HA2 -0.373 3.587 3.960 0.001 0.000 0.318 211 G HA3 -0.373 3.587 3.960 0.001 0.000 0.318 211 G C 1.244 176.124 174.900 -0.032 0.000 1.207 211 G CA 0.896 45.978 45.100 -0.031 0.000 0.987 211 G HN 0.796 nan 8.290 nan 0.000 0.547 212 S N 0.033 115.720 115.700 -0.021 0.000 2.335 212 S HA 0.282 4.752 4.470 0.001 0.000 0.217 212 S C 1.289 175.875 174.600 -0.023 0.000 1.032 212 S CA 1.770 59.959 58.200 -0.019 0.000 0.985 212 S CB -0.299 62.895 63.200 -0.010 0.000 0.896 212 S HN 1.002 nan 8.310 nan 0.000 0.445 213 S N 0.743 116.430 115.700 -0.022 0.000 2.537 213 S HA 0.329 4.799 4.470 0.001 0.000 0.301 213 S C -0.342 174.242 174.600 -0.026 0.000 1.092 213 S CA -0.502 57.687 58.200 -0.019 0.000 1.048 213 S CB 1.631 64.825 63.200 -0.011 0.000 1.053 213 S HN 0.279 nan 8.310 nan 0.000 0.501 214 T N 3.298 117.841 114.554 -0.019 0.000 2.758 214 T HA 0.031 4.382 4.350 0.001 0.000 0.249 214 T C 1.208 175.894 174.700 -0.023 0.000 1.011 214 T CA 0.211 62.297 62.100 -0.025 0.000 1.301 214 T CB -1.179 67.684 68.868 -0.009 0.000 0.992 214 T HN 0.423 nan 8.240 nan 0.000 0.549 215 L N 4.033 125.237 121.223 -0.033 0.000 2.102 215 L HA 0.316 4.656 4.340 0.001 0.000 0.202 215 L C 1.298 178.166 176.870 -0.003 0.000 1.076 215 L CA 0.803 55.633 54.840 -0.017 0.000 0.761 215 L CB -0.228 41.818 42.059 -0.021 0.000 0.921 215 L HN 0.466 nan 8.230 nan 0.000 0.444 216 L N -1.441 119.778 121.223 -0.007 0.000 2.235 216 L HA 0.198 4.538 4.340 0.001 0.000 0.260 216 L C 0.591 177.473 176.870 0.020 0.000 1.025 216 L CA -0.584 54.278 54.840 0.035 0.000 0.836 216 L CB 2.079 44.188 42.059 0.083 0.000 1.395 216 L HN 0.263 nan 8.230 nan 0.000 0.443 217 c N 1.662 120.307 118.600 0.075 0.000 4.185 217 c HA -0.164 4.407 4.570 0.001 0.000 0.297 217 c C 0.317 174.407 174.090 0.001 0.000 1.463 217 c CA 0.088 56.452 56.329 0.059 0.000 2.032 217 c CB -2.632 39.918 42.510 0.067 0.000 1.282 217 c HN 0.791 nan 8.230 nan 0.000 0.770 218 E N 1.299 121.500 120.200 0.002 0.000 2.392 218 E HA 0.402 4.752 4.350 0.001 0.000 0.264 218 E C 0.671 177.263 176.600 -0.014 0.000 1.024 218 E CA 1.348 57.738 56.400 -0.017 0.000 0.903 218 E CB 0.176 29.869 29.700 -0.012 0.000 0.963 218 E HN 0.786 nan 8.360 nan 0.000 0.432 219 D N 0.681 121.061 120.400 -0.032 0.000 2.800 219 D HA -0.117 4.523 4.640 0.001 0.000 0.248 219 D C 0.322 176.613 176.300 -0.015 0.000 1.091 219 D CA 0.811 54.796 54.000 -0.025 0.000 0.746 219 D CB -1.879 38.910 40.800 -0.017 0.000 1.062 219 D HN 0.862 nan 8.370 nan 0.000 0.431 220 G N -0.578 108.202 108.800 -0.035 0.000 3.136 220 G HA2 0.216 4.176 3.960 0.001 0.000 0.871 220 G HA3 0.216 4.176 3.960 0.001 0.000 0.871 220 G C 0.749 175.655 174.900 0.009 0.000 1.511 220 G CA 1.184 46.265 45.100 -0.031 0.000 1.071 220 G HN 2.204 nan 8.290 nan 0.000 0.557 221 c N -1.869 116.741 118.600 0.016 0.000 3.293 221 c HA 0.763 5.334 4.570 0.001 0.000 0.352 221 c C -0.629 173.507 174.090 0.077 0.000 1.607 221 c CA -0.871 55.503 56.329 0.074 0.000 1.129 221 c CB 0.413 43.015 42.510 0.154 0.000 1.854 221 c HN 1.291 nan 8.230 nan 0.000 0.414 222 L N 1.228 122.544 121.223 0.155 0.000 2.341 222 L HA 0.853 5.193 4.340 0.001 0.000 0.267 222 L C 0.057 177.019 176.870 0.153 0.000 1.009 222 L CA -0.358 54.548 54.840 0.111 0.000 0.819 222 L CB 1.884 44.000 42.059 0.095 0.000 1.323 222 L HN 1.175 nan 8.230 nan 0.000 0.425 223 A N 2.382 125.246 122.820 0.074 0.000 2.398 223 A HA 0.673 4.993 4.320 0.001 0.000 0.301 223 A C -1.292 176.322 177.584 0.052 0.000 1.041 223 A CA -0.403 51.679 52.037 0.075 0.000 0.711 223 A CB 1.466 20.417 19.000 -0.082 0.000 1.240 223 A HN 0.667 nan 8.150 nan 0.000 0.420 224 L N 2.772 124.041 121.223 0.077 0.000 2.357 224 L HA 0.608 4.948 4.340 0.001 0.000 0.273 224 L C -0.856 176.047 176.870 0.056 0.000 1.080 224 L CA -0.735 54.156 54.840 0.085 0.000 0.803 224 L CB 1.676 43.789 42.059 0.091 0.000 1.174 224 L HN 0.455 nan 8.230 nan 0.000 0.443 225 V N 3.428 123.408 119.914 0.109 0.000 2.277 225 V HA 0.245 4.365 4.120 0.001 0.000 0.269 225 V C -0.552 175.597 176.094 0.092 0.000 1.036 225 V CA -0.519 61.835 62.300 0.089 0.000 0.821 225 V CB 0.985 32.910 31.823 0.170 0.000 1.052 225 V HN 0.570 nan 8.190 nan 0.000 0.462 226 D N 3.027 123.433 120.400 0.011 0.000 2.303 226 D HA 0.273 4.913 4.640 0.001 0.000 0.236 226 D C 1.298 177.526 176.300 -0.120 0.000 1.068 226 D CA -0.184 53.787 54.000 -0.048 0.000 0.830 226 D CB 2.264 43.062 40.800 -0.003 0.000 1.109 226 D HN 0.582 nan 8.370 nan 0.000 0.496 227 T N -0.192 114.195 114.554 -0.278 0.000 3.085 227 T HA 0.102 4.453 4.350 0.001 0.000 0.263 227 T C 1.360 176.035 174.700 -0.042 0.000 1.127 227 T CA 0.176 62.067 62.100 -0.348 0.000 1.103 227 T CB 0.196 68.449 68.868 -1.025 0.000 0.921 227 T HN 0.322 nan 8.240 nan 0.000 0.510 228 G N 0.387 109.145 108.800 -0.070 0.000 3.707 228 G HA2 0.630 4.591 3.960 0.001 0.000 0.286 228 G HA3 0.630 4.591 3.960 0.001 0.000 0.286 228 G C 0.039 174.916 174.900 -0.040 0.000 1.112 228 G CA -0.076 44.992 45.100 -0.053 0.000 0.861 228 G HN 0.766 nan 8.290 nan 0.000 0.534 229 A N -0.513 122.303 122.820 -0.006 0.000 2.401 229 A HA 0.711 5.032 4.320 0.001 0.000 0.310 229 A C 0.871 178.424 177.584 -0.052 0.000 1.075 229 A CA -0.262 51.766 52.037 -0.016 0.000 0.746 229 A CB 1.441 20.454 19.000 0.020 0.000 1.277 229 A HN 0.126 nan 8.150 nan 0.000 0.425 230 S N 0.037 115.596 115.700 -0.235 0.000 2.458 230 S HA 0.154 4.625 4.470 0.001 0.000 0.223 230 S C 0.279 174.620 174.600 -0.432 0.000 1.019 230 S CA 0.858 58.800 58.200 -0.430 0.000 0.937 230 S CB -0.274 62.358 63.200 -0.947 0.000 0.788 230 S HN 0.670 nan 8.310 nan 0.000 0.511 231 Y N 0.328 120.682 120.300 0.089 0.000 2.782 231 Y HA 0.626 5.177 4.550 0.001 0.000 0.329 231 Y C 0.084 176.051 175.900 0.111 0.000 1.192 231 Y CA -1.943 56.207 58.100 0.084 0.000 1.216 231 Y CB 0.247 38.707 38.460 0.001 0.000 1.447 231 Y HN -0.094 nan 8.280 nan 0.000 0.616 232 I N 0.724 121.509 120.570 0.357 0.000 2.362 232 I HA 0.314 4.484 4.170 0.001 0.000 0.289 232 I C -0.639 175.662 176.117 0.306 0.000 0.994 232 I CA -0.142 61.322 61.300 0.273 0.000 1.158 232 I CB 1.165 39.332 38.000 0.279 0.000 1.315 232 I HN 0.412 nan 8.210 nan 0.000 0.451 233 S N 3.436 119.279 115.700 0.238 0.000 2.608 233 S HA 0.846 5.317 4.470 0.001 0.000 0.291 233 S C 0.105 174.640 174.600 -0.108 0.000 1.146 233 S CA -0.623 57.650 58.200 0.122 0.000 1.043 233 S CB 1.913 65.161 63.200 0.080 0.000 1.037 233 S HN 0.797 nan 8.310 nan 0.000 0.520 234 G N 0.588 109.200 108.800 -0.314 0.000 2.694 234 G HA2 0.573 4.533 3.960 0.001 0.000 0.290 234 G HA3 0.573 4.533 3.960 0.001 0.000 0.290 234 G C -0.574 174.037 174.900 -0.481 0.000 1.386 234 G CA -0.746 43.841 45.100 -0.854 0.000 0.872 234 G HN 0.786 nan 8.290 nan 0.000 0.475 235 S N -0.679 114.708 115.700 -0.521 0.000 2.596 235 S HA 0.261 4.731 4.470 0.001 0.000 0.260 235 S C 1.577 176.070 174.600 -0.178 0.000 1.336 235 S CA 0.677 58.725 58.200 -0.252 0.000 0.993 235 S CB 0.891 63.972 63.200 -0.199 0.000 0.923 235 S HN 0.631 nan 8.310 nan 0.000 0.567 236 T N 2.002 116.503 114.554 -0.089 0.000 2.607 236 T HA -0.174 4.177 4.350 0.001 0.000 0.267 236 T C 2.192 176.874 174.700 -0.031 0.000 1.049 236 T CA 2.101 64.178 62.100 -0.038 0.000 1.162 236 T CB -1.038 67.824 68.868 -0.011 0.000 0.863 236 T HN 0.905 nan 8.240 nan 0.000 0.424 237 S N 1.468 117.147 115.700 -0.035 0.000 2.436 237 S HA -0.032 4.438 4.470 0.001 0.000 0.228 237 S C 2.269 176.849 174.600 -0.033 0.000 1.014 237 S CA 1.021 59.210 58.200 -0.018 0.000 0.950 237 S CB -0.536 62.659 63.200 -0.009 0.000 0.784 237 S HN 0.524 nan 8.310 nan 0.000 0.504 238 S N 1.983 117.638 115.700 -0.075 0.000 2.383 238 S HA -0.032 4.438 4.470 0.001 0.000 0.227 238 S C 1.862 176.426 174.600 -0.059 0.000 1.026 238 S CA 0.797 58.969 58.200 -0.047 0.000 0.981 238 S CB -0.596 62.616 63.200 0.019 0.000 0.818 238 S HN 0.416 nan 8.310 nan 0.000 0.472 239 I N 2.130 122.615 120.570 -0.141 0.000 2.286 239 I HA -0.091 4.079 4.170 0.001 0.000 0.248 239 I C 2.626 178.660 176.117 -0.137 0.000 1.115 239 I CA 1.258 62.476 61.300 -0.137 0.000 1.392 239 I CB -1.568 36.355 38.000 -0.128 0.000 1.065 239 I HN 0.503 nan 8.210 nan 0.000 0.418 240 E N 0.580 120.750 120.200 -0.051 0.000 2.038 240 E HA -0.262 4.088 4.350 0.001 0.000 0.195 240 E C 2.221 178.793 176.600 -0.047 0.000 1.000 240 E CA 1.152 57.545 56.400 -0.012 0.000 0.803 240 E CB -0.144 29.577 29.700 0.035 0.000 0.750 240 E HN 0.244 nan 8.360 nan 0.000 0.448 241 K N 1.266 121.652 120.400 -0.023 0.000 2.020 241 K HA -0.210 4.111 4.320 0.001 0.000 0.212 241 K C 2.287 178.871 176.600 -0.027 0.000 1.050 241 K CA 1.115 57.397 56.287 -0.009 0.000 0.929 241 K CB -0.634 31.876 32.500 0.017 0.000 0.714 241 K HN 0.088 nan 8.250 nan 0.000 0.443 242 L N 0.882 122.085 121.223 -0.033 0.000 1.955 242 L HA -0.197 4.143 4.340 0.001 0.000 0.213 242 L C 2.434 179.237 176.870 -0.111 0.000 1.072 242 L CA 1.814 56.626 54.840 -0.048 0.000 0.755 242 L CB -0.554 41.492 42.059 -0.022 0.000 0.888 242 L HN 0.153 nan 8.230 nan 0.000 0.432 243 M N -0.483 118.987 119.600 -0.215 0.000 2.202 243 M HA -0.199 4.281 4.480 0.001 0.000 0.262 243 M C 2.172 178.389 176.300 -0.138 0.000 1.063 243 M CA 1.494 56.622 55.300 -0.287 0.000 1.097 243 M CB -1.308 30.889 32.600 -0.672 0.000 1.382 243 M HN 0.421 nan 8.290 nan 0.000 0.413 244 E N 0.200 120.345 120.200 -0.092 0.000 2.204 244 E HA -0.045 4.305 4.350 0.001 0.000 0.194 244 E C 1.807 178.395 176.600 -0.019 0.000 0.989 244 E CA 1.651 58.035 56.400 -0.027 0.000 0.824 244 E CB -0.178 29.516 29.700 -0.009 0.000 0.756 244 E HN 0.385 nan 8.360 nan 0.000 0.477 245 A N 0.430 123.230 122.820 -0.032 0.000 1.975 245 A HA 0.048 4.368 4.320 0.001 0.000 0.215 245 A C 2.174 179.751 177.584 -0.013 0.000 1.170 245 A CA 0.616 52.641 52.037 -0.020 0.000 0.656 245 A CB -0.391 18.594 19.000 -0.025 0.000 0.821 245 A HN 0.328 nan 8.150 nan 0.000 0.449 246 L N -0.973 120.237 121.223 -0.021 0.000 2.131 246 L HA -0.068 4.272 4.340 0.001 0.000 0.210 246 L C 1.730 178.619 176.870 0.031 0.000 1.092 246 L CA 1.890 56.739 54.840 0.014 0.000 0.759 246 L CB -1.037 41.020 42.059 -0.004 0.000 0.903 246 L HN 0.686 nan 8.230 nan 0.000 0.435 247 G N -0.549 108.261 108.800 0.016 0.000 2.164 247 G HA2 -0.131 3.830 3.960 0.001 0.000 0.212 247 G HA3 -0.131 3.830 3.960 0.001 0.000 0.212 247 G C 0.169 175.095 174.900 0.044 0.000 1.031 247 G CA 0.171 45.287 45.100 0.027 0.000 0.730 247 G HN 0.637 nan 8.290 nan 0.000 0.501 248 A N -0.309 122.540 122.820 0.048 0.000 2.299 248 A HA 0.935 5.255 4.320 0.001 0.000 0.332 248 A C 0.108 177.792 177.584 0.167 0.000 1.131 248 A CA -0.568 51.528 52.037 0.099 0.000 0.844 248 A CB 1.257 20.326 19.000 0.115 0.000 1.251 248 A HN 0.412 nan 8.150 nan 0.000 0.486 249 K N 1.056 121.578 120.400 0.204 0.000 2.426 249 K HA 0.356 4.677 4.320 0.001 0.000 0.251 249 K C -0.902 175.792 176.600 0.155 0.000 0.941 249 K CA -0.842 55.569 56.287 0.207 0.000 0.808 249 K CB 2.266 34.815 32.500 0.082 0.000 1.265 249 K HN 0.765 nan 8.250 nan 0.000 0.432 250 K N 2.228 122.583 120.400 -0.076 0.000 2.436 250 K HA -0.021 4.299 4.320 0.001 0.000 0.275 250 K C 0.466 176.926 176.600 -0.234 0.000 0.999 250 K CA 0.329 56.316 56.287 -0.500 0.000 0.980 250 K CB 0.642 32.681 32.500 -0.768 0.000 0.919 250 K HN 0.679 nan 8.250 nan 0.000 0.484 251 R N 3.362 123.742 120.500 -0.200 0.000 1.950 251 R HA 0.133 4.473 4.340 0.001 0.000 0.200 251 R C 1.668 177.831 176.300 -0.228 0.000 1.476 251 R CA -0.049 55.966 56.100 -0.142 0.000 1.145 251 R CB -0.490 29.769 30.300 -0.070 0.000 0.942 251 R HN 0.523 nan 8.270 nan 0.000 0.484 252 L N -0.979 120.082 121.223 -0.270 0.000 2.546 252 L HA 0.415 4.755 4.340 0.001 0.000 0.182 252 L C 0.035 176.565 176.870 -0.566 0.000 1.167 252 L CA 0.111 54.598 54.840 -0.588 0.000 0.845 252 L CB 0.230 41.679 42.059 -1.016 0.000 1.134 252 L HN 0.026 nan 8.230 nan 0.000 0.500 253 F N -0.491 119.401 119.950 -0.095 0.000 2.509 253 F HA 0.438 4.965 4.527 0.001 0.000 0.334 253 F C -0.403 175.306 175.800 -0.152 0.000 1.060 253 F CA -1.541 56.400 58.000 -0.099 0.000 0.997 253 F CB 0.399 39.380 39.000 -0.030 0.000 1.271 253 F HN 0.017 nan 8.300 nan 0.000 0.488 254 D N -1.020 119.328 120.400 -0.086 0.000 10.966 254 D HA -0.249 4.391 4.640 0.001 0.000 0.353 254 D C -1.455 174.734 176.300 -0.184 0.000 3.066 254 D CA 0.655 54.557 54.000 -0.164 0.000 2.617 254 D CB -0.478 40.358 40.800 0.060 0.000 1.123 254 D HN 0.380 nan 8.370 nan 0.000 0.918 255 Y N -0.463 119.776 120.300 -0.101 0.000 2.354 255 Y HA 0.540 5.090 4.550 0.001 0.000 0.322 255 Y C 0.950 176.866 175.900 0.027 0.000 1.253 255 Y CA -0.499 57.578 58.100 -0.037 0.000 1.272 255 Y CB 1.423 39.860 38.460 -0.039 0.000 1.255 255 Y HN 0.385 nan 8.280 nan 0.000 0.500 256 V N 0.058 120.096 119.914 0.207 0.000 3.012 256 V HA 0.832 4.952 4.120 0.001 0.000 0.307 256 V C -1.732 174.437 176.094 0.125 0.000 1.166 256 V CA -0.812 61.577 62.300 0.148 0.000 0.974 256 V CB 1.361 33.244 31.823 0.100 0.000 1.040 256 V HN 0.536 nan 8.190 nan 0.000 0.428 257 V N 2.084 122.061 119.914 0.104 0.000 3.001 257 V HA 0.653 4.773 4.120 0.001 0.000 0.314 257 V C -0.315 175.806 176.094 0.044 0.000 1.099 257 V CA -0.908 61.434 62.300 0.070 0.000 0.989 257 V CB 2.380 34.248 31.823 0.075 0.000 1.040 257 V HN 1.134 nan 8.190 nan 0.000 0.434 258 K N 1.698 122.103 120.400 0.010 0.000 2.234 258 K HA 0.287 4.607 4.320 0.001 0.000 0.282 258 K C 0.852 177.419 176.600 -0.055 0.000 1.039 258 K CA -0.122 56.153 56.287 -0.021 0.000 0.928 258 K CB 0.777 33.252 32.500 -0.042 0.000 1.039 258 K HN 0.805 nan 8.250 nan 0.000 0.470 259 c N 2.807 121.371 118.600 -0.060 0.000 2.401 259 c HA -0.141 4.429 4.570 0.001 0.000 0.276 259 c C 2.250 176.185 174.090 -0.257 0.000 1.233 259 c CA 1.114 57.387 56.329 -0.093 0.000 1.753 259 c CB -1.319 41.174 42.510 -0.029 0.000 2.029 259 c HN 1.043 nan 8.230 nan 0.000 0.478 260 N N 1.073 119.554 118.700 -0.364 0.000 2.061 260 N HA -0.225 4.515 4.740 0.001 0.000 0.193 260 N C 1.811 177.029 175.510 -0.486 0.000 1.030 260 N CA 1.923 54.572 53.050 -0.668 0.000 0.856 260 N CB -0.373 37.891 38.487 -0.371 0.000 1.023 260 N HN 0.697 nan 8.380 nan 0.000 0.424 261 E N -0.756 119.305 120.200 -0.232 0.000 2.347 261 E HA -0.081 4.269 4.350 0.001 0.000 0.196 261 E C 1.835 178.385 176.600 -0.083 0.000 1.008 261 E CA 0.696 57.025 56.400 -0.117 0.000 0.852 261 E CB -0.337 29.324 29.700 -0.066 0.000 0.783 261 E HN 0.509 nan 8.360 nan 0.000 0.505 262 G N 2.090 110.828 108.800 -0.103 0.000 2.586 262 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 262 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 262 G C -0.656 174.214 174.900 -0.050 0.000 1.216 262 G CA 1.092 46.153 45.100 -0.066 0.000 0.786 262 G HN 0.396 nan 8.290 nan 0.000 0.583 263 P HA -0.047 nan 4.420 nan 0.000 0.218 263 P C 1.782 179.092 177.300 0.016 0.000 1.148 263 P CA 1.511 64.631 63.100 0.034 0.000 0.822 263 P CB -0.316 31.472 31.700 0.146 0.000 0.784 264 T N -0.253 114.306 114.554 0.009 0.000 2.962 264 T HA 0.001 4.351 4.350 0.001 0.000 0.270 264 T C 0.925 175.637 174.700 0.021 0.000 1.088 264 T CA 0.277 62.385 62.100 0.014 0.000 1.127 264 T CB -0.688 68.183 68.868 0.004 0.000 0.883 264 T HN 0.020 nan 8.240 nan 0.000 0.493 265 L N 1.815 123.052 121.223 0.024 0.000 2.483 265 L HA 0.155 4.496 4.340 0.001 0.000 0.275 265 L C -1.617 175.321 176.870 0.113 0.000 1.220 265 L CA -1.689 53.196 54.840 0.076 0.000 0.833 265 L CB -0.141 41.988 42.059 0.116 0.000 1.102 265 L HN 0.032 nan 8.230 nan 0.000 0.490 266 P HA 0.071 nan 4.420 nan 0.000 0.285 266 P C -1.347 176.063 177.300 0.184 0.000 1.282 266 P CA -0.210 62.954 63.100 0.106 0.000 0.778 266 P CB 0.424 32.154 31.700 0.051 0.000 1.222 267 D N -1.031 119.434 120.400 0.107 0.000 2.340 267 D HA 0.473 5.114 4.640 0.001 0.000 0.240 267 D C -0.473 175.813 176.300 -0.023 0.000 1.001 267 D CA -0.131 53.943 54.000 0.123 0.000 0.888 267 D CB 0.816 41.661 40.800 0.074 0.000 1.310 267 D HN 0.055 nan 8.370 nan 0.000 0.474 268 I N 0.048 120.562 120.570 -0.094 0.000 2.646 268 I HA 0.524 4.694 4.170 0.001 0.000 0.299 268 I C -0.379 175.564 176.117 -0.290 0.000 1.036 268 I CA -0.818 60.292 61.300 -0.317 0.000 1.074 268 I CB 1.486 39.163 38.000 -0.538 0.000 1.258 268 I HN 0.172 nan 8.210 nan 0.000 0.430 269 S N 4.300 119.737 115.700 -0.438 0.000 2.677 269 S HA 0.596 5.067 4.470 0.001 0.000 0.283 269 S C -0.910 173.484 174.600 -0.344 0.000 1.159 269 S CA -0.522 57.543 58.200 -0.225 0.000 1.001 269 S CB 1.130 64.277 63.200 -0.089 0.000 1.032 269 S HN 0.307 nan 8.310 nan 0.000 0.487 270 F N 2.214 122.216 119.950 0.087 0.000 2.375 270 F HA 0.276 4.803 4.527 0.001 0.000 0.362 270 F C 1.018 176.897 175.800 0.132 0.000 1.129 270 F CA -0.637 57.387 58.000 0.040 0.000 1.154 270 F CB 0.178 39.190 39.000 0.021 0.000 1.205 270 F HN 0.719 nan 8.300 nan 0.000 0.513 271 H N 6.152 125.275 119.070 0.089 0.000 3.232 271 H HA 0.414 4.970 4.556 0.001 0.000 0.254 271 H C -0.605 174.779 175.328 0.093 0.000 1.213 271 H CA -0.433 55.661 56.048 0.076 0.000 1.503 271 H CB 0.152 29.917 29.762 0.004 0.000 1.563 271 H HN 0.668 nan 8.280 nan 0.000 0.490 272 L N 1.371 122.894 121.223 0.499 0.000 2.445 272 L HA 0.588 4.928 4.340 0.001 0.000 0.262 272 L C 0.431 177.499 176.870 0.330 0.000 0.974 272 L CA -0.410 54.620 54.840 0.318 0.000 0.822 272 L CB 1.952 44.063 42.059 0.086 0.000 1.339 272 L HN 0.708 nan 8.230 nan 0.000 0.409 273 G N 0.846 109.768 108.800 0.204 0.000 2.168 273 G HA2 -0.027 3.933 3.960 0.001 0.000 0.257 273 G HA3 -0.027 3.933 3.960 0.001 0.000 0.257 273 G C 1.055 176.085 174.900 0.218 0.000 0.997 273 G CA 0.789 45.999 45.100 0.183 0.000 0.708 273 G HN 2.329 nan 8.290 nan 0.000 0.520 274 G N -1.204 107.787 108.800 0.319 0.000 2.225 274 G HA2 -0.136 3.825 3.960 0.001 0.000 0.254 274 G HA3 -0.136 3.825 3.960 0.001 0.000 0.254 274 G C 0.338 175.376 174.900 0.230 0.000 0.988 274 G CA 1.354 46.682 45.100 0.380 0.000 0.625 274 G HN 1.698 nan 8.290 nan 0.000 0.527 275 K N 1.228 121.731 120.400 0.171 0.000 2.156 275 K HA 0.621 4.942 4.320 0.001 0.000 0.254 275 K C -0.277 176.259 176.600 -0.106 0.000 0.950 275 K CA -0.715 55.559 56.287 -0.023 0.000 0.849 275 K CB 0.928 33.479 32.500 0.086 0.000 1.100 275 K HN 0.036 nan 8.250 nan 0.000 0.434 276 E N 3.295 123.298 120.200 -0.330 0.000 2.146 276 E HA 0.116 4.467 4.350 0.001 0.000 0.282 276 E C -0.996 175.453 176.600 -0.251 0.000 0.989 276 E CA -0.451 55.815 56.400 -0.223 0.000 0.799 276 E CB 0.785 30.331 29.700 -0.258 0.000 1.088 276 E HN 0.482 nan 8.360 nan 0.000 0.397 277 Y N 1.175 121.489 120.300 0.023 0.000 2.367 277 Y HA 0.167 4.718 4.550 0.001 0.000 0.342 277 Y C 0.721 176.771 175.900 0.251 0.000 0.979 277 Y CA -0.191 57.920 58.100 0.018 0.000 1.161 277 Y CB 1.484 39.839 38.460 -0.176 0.000 1.155 277 Y HN 0.165 nan 8.280 nan 0.000 0.503 278 T N 5.656 120.395 114.554 0.308 0.000 2.794 278 T HA 0.591 4.942 4.350 0.001 0.000 0.280 278 T C -0.436 174.397 174.700 0.223 0.000 0.987 278 T CA -0.547 61.689 62.100 0.228 0.000 0.993 278 T CB 0.358 69.283 68.868 0.095 0.000 0.939 278 T HN 0.399 nan 8.240 nan 0.000 0.449 279 L N 2.976 124.340 121.223 0.235 0.000 2.333 279 L HA 0.649 4.990 4.340 0.001 0.000 0.269 279 L C 0.539 177.566 176.870 0.262 0.000 1.010 279 L CA -0.820 54.155 54.840 0.226 0.000 0.818 279 L CB 2.331 44.605 42.059 0.359 0.000 1.306 279 L HN 0.684 nan 8.230 nan 0.000 0.430 280 T N -2.641 112.042 114.554 0.215 0.000 2.919 280 T HA 0.179 4.529 4.350 0.001 0.000 0.282 280 T C 1.148 175.808 174.700 -0.067 0.000 1.020 280 T CA -0.140 62.066 62.100 0.177 0.000 0.994 280 T CB 1.484 70.367 68.868 0.026 0.000 1.180 280 T HN 0.671 nan 8.240 nan 0.000 0.566 281 S N 0.448 115.961 115.700 -0.311 0.000 2.392 281 S HA -0.224 4.246 4.470 0.001 0.000 0.232 281 S C 2.172 176.386 174.600 -0.643 0.000 1.041 281 S CA 1.088 58.777 58.200 -0.851 0.000 1.026 281 S CB -1.234 61.755 63.200 -0.352 0.000 0.845 281 S HN 0.927 nan 8.310 nan 0.000 0.465 282 A N 3.029 125.674 122.820 -0.291 0.000 1.821 282 A HA -0.148 4.172 4.320 0.001 0.000 0.215 282 A C 1.985 179.460 177.584 -0.182 0.000 1.216 282 A CA 1.645 53.578 52.037 -0.172 0.000 0.615 282 A CB -1.376 17.574 19.000 -0.084 0.000 0.862 282 A HN 0.447 nan 8.150 nan 0.000 0.450 283 D N -0.973 119.372 120.400 -0.090 0.000 2.263 283 D HA -0.233 4.407 4.640 0.001 0.000 0.193 283 D C 1.305 177.640 176.300 0.058 0.000 1.013 283 D CA 2.331 56.331 54.000 -0.000 0.000 0.892 283 D CB -0.426 40.420 40.800 0.078 0.000 0.909 283 D HN 0.863 nan 8.370 nan 0.000 0.449 284 Y N -2.106 118.178 120.300 -0.026 0.000 2.612 284 Y HA 0.533 5.084 4.550 0.001 0.000 0.250 284 Y C -0.096 175.726 175.900 -0.131 0.000 1.175 284 Y CA -0.661 57.405 58.100 -0.056 0.000 1.205 284 Y CB 0.223 38.706 38.460 0.037 0.000 1.201 284 Y HN -0.329 nan 8.280 nan 0.000 0.532 285 V N 1.784 121.520 119.914 -0.298 0.000 2.555 285 V HA 0.283 4.403 4.120 0.001 0.000 0.302 285 V C -0.821 175.183 176.094 -0.151 0.000 1.038 285 V CA -0.883 61.301 62.300 -0.193 0.000 0.887 285 V CB 1.553 33.227 31.823 -0.249 0.000 0.991 285 V HN 0.200 nan 8.190 nan 0.000 0.434 286 F N 3.532 123.534 119.950 0.087 0.000 2.567 286 F HA 0.262 4.789 4.527 0.001 0.000 0.352 286 F C 1.301 177.132 175.800 0.052 0.000 1.229 286 F CA -0.344 57.702 58.000 0.077 0.000 1.228 286 F CB 0.501 39.563 39.000 0.103 0.000 1.568 286 F HN 0.452 nan 8.300 nan 0.000 0.634 287 Q N 3.186 123.097 119.800 0.186 0.000 3.034 287 Q HA -0.042 4.298 4.340 0.001 0.000 0.249 287 Q C 0.425 176.496 176.000 0.119 0.000 1.282 287 Q CA 0.281 56.158 55.803 0.124 0.000 0.918 287 Q CB -0.283 28.507 28.738 0.086 0.000 1.772 287 Q HN 0.627 nan 8.270 nan 0.000 0.498 288 E N 0.376 120.647 120.200 0.118 0.000 2.322 288 E HA 0.102 4.453 4.350 0.001 0.000 0.195 288 E C -0.279 176.363 176.600 0.070 0.000 1.198 288 E CA 0.012 56.459 56.400 0.078 0.000 1.132 288 E CB 0.073 29.805 29.700 0.052 0.000 1.213 288 E HN 0.168 nan 8.360 nan 0.000 0.450 289 S N -0.878 114.873 115.700 0.085 0.000 2.718 289 S HA 0.072 4.542 4.470 0.001 0.000 0.271 289 S C -0.995 173.686 174.600 0.134 0.000 0.999 289 S CA -0.784 57.472 58.200 0.094 0.000 0.899 289 S CB 0.144 63.384 63.200 0.066 0.000 1.148 289 S HN 0.430 nan 8.310 nan 0.000 0.463 290 Y N 0.703 121.013 120.300 0.018 0.000 2.499 290 Y HA 0.486 5.036 4.550 0.001 0.000 0.253 290 Y C 0.738 176.647 175.900 0.014 0.000 1.105 290 Y CA 0.281 58.389 58.100 0.013 0.000 1.240 290 Y CB 0.599 39.063 38.460 0.007 0.000 1.289 290 Y HN 0.569 nan 8.280 nan 0.000 0.534 291 S N 1.220 116.968 115.700 0.079 0.000 2.629 291 S HA -0.046 4.425 4.470 0.001 0.000 0.302 291 S C 1.422 175.993 174.600 -0.048 0.000 1.244 291 S CA 0.569 58.788 58.200 0.033 0.000 1.098 291 S CB 0.254 63.477 63.200 0.038 0.000 0.858 291 S HN 0.627 nan 8.310 nan 0.000 0.502 292 S N 4.357 120.022 115.700 -0.058 0.000 2.507 292 S HA -0.019 4.452 4.470 0.001 0.000 0.235 292 S C 1.222 175.805 174.600 -0.029 0.000 0.988 292 S CA 0.556 58.714 58.200 -0.070 0.000 0.944 292 S CB -0.134 63.040 63.200 -0.043 0.000 0.762 292 S HN 0.759 nan 8.310 nan 0.000 0.526 293 K N 1.320 121.715 120.400 -0.008 0.000 2.418 293 K HA 0.132 4.453 4.320 0.001 0.000 0.195 293 K C 0.674 177.278 176.600 0.007 0.000 1.035 293 K CA 0.434 56.724 56.287 0.005 0.000 1.003 293 K CB 0.100 32.608 32.500 0.015 0.000 0.793 293 K HN 0.654 nan 8.250 nan 0.000 0.494 294 K N -0.355 120.047 120.400 0.004 0.000 2.522 294 K HA 0.342 4.663 4.320 0.001 0.000 0.275 294 K C -1.361 175.246 176.600 0.011 0.000 1.006 294 K CA -0.985 55.310 56.287 0.013 0.000 0.890 294 K CB 1.115 33.629 32.500 0.022 0.000 1.475 294 K HN -0.266 nan 8.250 nan 0.000 0.441 295 L N 0.791 122.030 121.223 0.027 0.000 2.334 295 L HA 0.484 4.824 4.340 0.001 0.000 0.275 295 L C -0.827 176.080 176.870 0.061 0.000 1.036 295 L CA -0.577 54.286 54.840 0.039 0.000 0.807 295 L CB 1.532 43.618 42.059 0.044 0.000 1.231 295 L HN 0.772 nan 8.230 nan 0.000 0.438 296 c N 0.812 119.459 118.600 0.078 0.000 2.441 296 c HA 0.638 5.208 4.570 0.001 0.000 0.318 296 c C 0.179 174.372 174.090 0.171 0.000 1.222 296 c CA -0.834 55.566 56.329 0.120 0.000 1.474 296 c CB 1.541 44.107 42.510 0.094 0.000 2.125 296 c HN 0.909 nan 8.230 nan 0.000 0.479 297 T N 3.159 117.868 114.554 0.259 0.000 2.907 297 T HA 0.510 4.860 4.350 0.001 0.000 0.298 297 T C -0.093 174.838 174.700 0.386 0.000 1.017 297 T CA -0.426 61.884 62.100 0.349 0.000 1.118 297 T CB 0.440 69.563 68.868 0.425 0.000 0.948 297 T HN 0.466 nan 8.240 nan 0.000 0.531 298 L N 1.345 122.764 121.223 0.326 0.000 2.416 298 L HA 0.590 4.930 4.340 0.001 0.000 0.262 298 L C 1.055 178.051 176.870 0.211 0.000 1.093 298 L CA -1.303 53.681 54.840 0.241 0.000 0.801 298 L CB 0.937 43.155 42.059 0.265 0.000 1.191 298 L HN 0.862 nan 8.230 nan 0.000 0.459 299 A N 2.722 125.530 122.820 -0.019 0.000 2.797 299 A HA 0.534 4.854 4.320 0.001 0.000 0.287 299 A C 0.064 177.787 177.584 0.230 0.000 1.369 299 A CA -0.043 52.011 52.037 0.027 0.000 0.968 299 A CB -0.715 18.068 19.000 -0.361 0.000 1.069 299 A HN 0.541 nan 8.150 nan 0.000 0.571 300 I N 0.090 120.802 120.570 0.236 0.000 2.478 300 I HA 0.356 4.526 4.170 0.001 0.000 0.287 300 I C -0.753 175.609 176.117 0.409 0.000 1.042 300 I CA -0.259 61.210 61.300 0.283 0.000 1.067 300 I CB 1.708 39.835 38.000 0.212 0.000 1.233 300 I HN 0.328 nan 8.210 nan 0.000 0.431 301 H N 3.928 123.013 119.070 0.025 0.000 2.806 301 H HA 0.620 5.176 4.556 0.001 0.000 0.367 301 H C -0.415 174.939 175.328 0.044 0.000 1.136 301 H CA -1.139 54.918 56.048 0.015 0.000 1.178 301 H CB 2.292 32.010 29.762 -0.074 0.000 1.718 301 H HN 0.701 nan 8.280 nan 0.000 0.540 302 A N 3.029 125.924 122.820 0.124 0.000 2.425 302 A HA 0.398 4.719 4.320 0.001 0.000 0.242 302 A C -0.032 177.588 177.584 0.059 0.000 1.077 302 A CA 0.160 52.212 52.037 0.025 0.000 0.781 302 A CB 0.327 19.340 19.000 0.022 0.000 1.020 302 A HN 0.730 nan 8.150 nan 0.000 0.494 303 M N 2.343 121.943 119.600 -0.000 0.000 2.422 303 M HA 0.111 4.592 4.480 0.001 0.000 0.200 303 M C -1.939 174.355 176.300 -0.010 0.000 0.964 303 M CA -0.490 54.829 55.300 0.031 0.000 0.916 303 M CB 1.251 33.900 32.600 0.082 0.000 2.643 303 M HN 0.733 nan 8.290 nan 0.000 0.429 304 D N 6.309 126.707 120.400 -0.004 0.000 2.338 304 D HA 0.354 4.994 4.640 0.001 0.000 0.255 304 D C -0.047 176.261 176.300 0.012 0.000 1.237 304 D CA 0.356 54.349 54.000 -0.012 0.000 0.883 304 D CB 0.632 41.429 40.800 -0.006 0.000 1.087 304 D HN 0.562 nan 8.370 nan 0.000 0.485 305 I N -0.534 120.044 120.570 0.012 0.000 2.474 305 I HA 0.502 4.672 4.170 0.001 0.000 0.294 305 I C -2.864 173.268 176.117 0.026 0.000 1.005 305 I CA -2.798 58.522 61.300 0.032 0.000 1.113 305 I CB 2.107 40.137 38.000 0.049 0.000 1.289 305 I HN -0.128 nan 8.210 nan 0.000 0.436 306 P HA 0.321 nan 4.420 nan 0.000 0.280 306 P C -2.285 175.030 177.300 0.024 0.000 1.244 306 P CA -0.964 62.151 63.100 0.026 0.000 0.784 306 P CB 0.449 32.165 31.700 0.027 0.000 0.913 307 P HA -0.306 nan 4.420 nan 0.000 0.231 307 P C -1.145 176.164 177.300 0.014 0.000 0.804 307 P CA 3.146 66.254 63.100 0.015 0.000 1.126 307 P CB -2.466 29.241 31.700 0.012 0.000 0.629 308 P HA -0.073 nan 4.420 nan 0.000 0.213 308 P C 1.667 178.975 177.300 0.013 0.000 1.169 308 P CA 1.852 64.958 63.100 0.009 0.000 0.885 308 P CB -0.679 31.025 31.700 0.007 0.000 0.779 309 T N -0.639 113.928 114.554 0.021 0.000 2.639 309 T HA 0.078 4.429 4.350 0.001 0.000 0.261 309 T C 1.212 175.934 174.700 0.036 0.000 1.053 309 T CA 1.619 63.737 62.100 0.030 0.000 1.158 309 T CB -1.028 67.866 68.868 0.043 0.000 0.863 309 T HN 0.197 nan 8.240 nan 0.000 0.413 310 G N 1.212 110.034 108.800 0.036 0.000 2.531 310 G HA2 0.553 4.513 3.960 0.001 0.000 0.313 310 G HA3 0.553 4.513 3.960 0.001 0.000 0.313 310 G C -2.871 172.044 174.900 0.026 0.000 1.238 310 G CA -1.317 43.803 45.100 0.033 0.000 0.994 310 G HN 0.169 nan 8.290 nan 0.000 0.493 311 P HA 0.308 nan 4.420 nan 0.000 0.271 311 P C -0.287 177.031 177.300 0.030 0.000 1.220 311 P CA 0.155 63.262 63.100 0.012 0.000 0.768 311 P CB 1.479 33.181 31.700 0.003 0.000 0.848 312 T N 2.047 116.614 114.554 0.022 0.000 2.840 312 T HA 0.477 4.828 4.350 0.001 0.000 0.317 312 T C -1.711 173.019 174.700 0.050 0.000 1.401 312 T CA -0.590 61.560 62.100 0.084 0.000 1.028 312 T CB 0.332 69.258 68.868 0.098 0.000 1.317 312 T HN 0.086 nan 8.240 nan 0.000 0.495 313 W N 1.852 123.164 121.300 0.019 0.000 2.237 313 W HA 0.692 5.352 4.660 0.001 0.000 0.335 313 W C 0.230 176.740 176.519 -0.014 0.000 1.230 313 W CA -0.202 57.153 57.345 0.016 0.000 1.253 313 W CB 1.011 30.476 29.460 0.008 0.000 1.129 313 W HN 0.837 nan 8.180 nan 0.000 0.590 314 A N 3.559 126.513 122.820 0.222 0.000 2.353 314 A HA 0.700 5.020 4.320 0.001 0.000 0.299 314 A C -1.444 176.168 177.584 0.047 0.000 1.089 314 A CA -0.807 51.292 52.037 0.105 0.000 0.736 314 A CB 0.539 19.592 19.000 0.087 0.000 1.195 314 A HN 0.622 nan 8.150 nan 0.000 0.447 315 L N 3.821 124.989 121.223 -0.092 0.000 2.270 315 L HA 0.511 4.852 4.340 0.001 0.000 0.286 315 L C 1.042 177.873 176.870 -0.066 0.000 1.059 315 L CA -0.335 54.367 54.840 -0.230 0.000 0.839 315 L CB 0.803 42.418 42.059 -0.741 0.000 1.221 315 L HN 0.851 nan 8.230 nan 0.000 0.431 316 G N 1.181 110.002 108.800 0.036 0.000 2.574 316 G HA2 0.442 4.403 3.960 0.001 0.000 0.248 316 G HA3 0.442 4.403 3.960 0.001 0.000 0.248 316 G C 1.039 176.008 174.900 0.115 0.000 1.422 316 G CA 0.152 45.291 45.100 0.065 0.000 1.051 316 G HN 0.601 nan 8.290 nan 0.000 0.560 317 A N -1.076 121.831 122.820 0.145 0.000 1.915 317 A HA -0.158 4.162 4.320 0.001 0.000 0.220 317 A C 2.466 180.163 177.584 0.188 0.000 1.198 317 A CA 3.067 55.233 52.037 0.216 0.000 0.647 317 A CB -1.459 17.659 19.000 0.197 0.000 0.825 317 A HN 0.599 nan 8.150 nan 0.000 0.456 318 T N -1.249 113.414 114.554 0.182 0.000 2.624 318 T HA -0.225 4.125 4.350 0.001 0.000 0.268 318 T C 1.624 176.427 174.700 0.172 0.000 1.041 318 T CA 1.864 64.075 62.100 0.186 0.000 1.159 318 T CB -0.424 68.581 68.868 0.227 0.000 0.863 318 T HN 0.503 nan 8.240 nan 0.000 0.434 319 F N 0.933 120.887 119.950 0.007 0.000 2.187 319 F HA 0.158 4.685 4.527 0.001 0.000 0.295 319 F C 2.007 177.810 175.800 0.006 0.000 1.091 319 F CA 0.698 58.678 58.000 -0.033 0.000 1.308 319 F CB -0.224 38.663 39.000 -0.188 0.000 1.030 319 F HN 0.066 nan 8.300 nan 0.000 0.487 320 I N -0.109 120.580 120.570 0.199 0.000 2.454 320 I HA -0.253 3.917 4.170 0.001 0.000 0.254 320 I C 2.448 178.566 176.117 0.002 0.000 1.156 320 I CA 1.011 62.345 61.300 0.057 0.000 1.433 320 I CB -0.494 37.394 38.000 -0.187 0.000 1.082 320 I HN 0.083 nan 8.210 nan 0.000 0.432 321 R N 0.988 121.505 120.500 0.029 0.000 2.189 321 R HA -0.134 4.206 4.340 0.001 0.000 0.218 321 R C 2.216 178.488 176.300 -0.047 0.000 1.074 321 R CA 1.054 57.170 56.100 0.027 0.000 0.991 321 R CB 0.106 30.456 30.300 0.083 0.000 0.883 321 R HN 0.280 nan 8.270 nan 0.000 0.457 322 K N -0.756 119.533 120.400 -0.184 0.000 2.063 322 K HA 0.032 4.352 4.320 0.001 0.000 0.204 322 K C -0.341 175.841 176.600 -0.697 0.000 1.039 322 K CA 0.691 56.673 56.287 -0.508 0.000 0.957 322 K CB 0.238 32.293 32.500 -0.741 0.000 0.764 322 K HN -0.051 nan 8.250 nan 0.000 0.447 323 F N 0.885 120.753 119.950 -0.137 0.000 2.402 323 F HA 0.188 4.716 4.527 0.001 0.000 0.355 323 F C -0.212 175.693 175.800 0.176 0.000 1.123 323 F CA -1.217 56.792 58.000 0.016 0.000 1.021 323 F CB 0.833 39.778 39.000 -0.092 0.000 1.160 323 F HN 0.031 nan 8.300 nan 0.000 0.451 324 Y N 2.992 123.436 120.300 0.240 0.000 2.712 324 Y HA 0.083 4.633 4.550 0.001 0.000 0.333 324 Y C 0.336 176.362 175.900 0.210 0.000 1.225 324 Y CA 0.383 58.602 58.100 0.199 0.000 1.499 324 Y CB 0.451 38.956 38.460 0.075 0.000 1.288 324 Y HN 0.511 nan 8.280 nan 0.000 0.575 325 T N 7.018 121.561 114.554 -0.017 0.000 2.824 325 T HA 0.255 4.606 4.350 0.001 0.000 0.280 325 T C -1.053 173.433 174.700 -0.356 0.000 0.995 325 T CA -0.825 61.174 62.100 -0.169 0.000 1.009 325 T CB 1.031 69.729 68.868 -0.283 0.000 0.955 325 T HN 0.633 nan 8.240 nan 0.000 0.452 326 E N 2.585 122.391 120.200 -0.656 0.000 2.216 326 E HA 0.394 4.744 4.350 0.001 0.000 0.260 326 E C -1.356 174.696 176.600 -0.913 0.000 0.880 326 E CA -0.634 55.395 56.400 -0.620 0.000 0.765 326 E CB 0.801 30.083 29.700 -0.697 0.000 1.174 326 E HN 0.429 nan 8.360 nan 0.000 0.417 327 F N 2.711 122.115 119.950 -0.910 0.000 2.404 327 F HA 0.281 4.808 4.527 0.000 0.000 0.345 327 F C 0.453 175.797 175.800 -0.760 0.000 1.110 327 F CA -0.521 56.769 58.000 -1.183 0.000 1.130 327 F CB 1.059 38.710 39.000 -2.248 0.000 1.129 327 F HN 0.310 nan 8.300 nan 0.000 0.500 328 D N 2.652 123.048 120.400 -0.007 0.000 2.549 328 D HA 0.287 4.927 4.640 0.001 0.000 0.251 328 D C 0.641 177.130 176.300 0.316 0.000 1.153 328 D CA -0.479 53.576 54.000 0.091 0.000 0.861 328 D CB 1.174 41.962 40.800 -0.019 0.000 1.207 328 D HN 0.324 nan 8.370 nan 0.000 0.543 329 R N 2.731 123.410 120.500 0.299 0.000 2.173 329 R HA 0.026 4.366 4.340 0.001 0.000 0.208 329 R C 1.737 178.134 176.300 0.161 0.000 1.035 329 R CA 0.356 56.623 56.100 0.279 0.000 1.004 329 R CB -0.099 30.401 30.300 0.335 0.000 0.917 329 R HN 0.390 nan 8.270 nan 0.000 0.462 330 R N 1.512 122.082 120.500 0.118 0.000 2.070 330 R HA -0.036 4.304 4.340 0.001 0.000 0.232 330 R C 1.376 177.700 176.300 0.041 0.000 1.138 330 R CA 1.819 57.958 56.100 0.065 0.000 0.936 330 R CB -0.463 29.857 30.300 0.034 0.000 0.839 330 R HN 0.065 nan 8.270 nan 0.000 0.429 331 N N 0.799 119.506 118.700 0.012 0.000 2.398 331 N HA -0.052 4.688 4.740 0.001 0.000 0.188 331 N C -0.325 175.193 175.510 0.014 0.000 1.122 331 N CA 0.475 53.512 53.050 -0.021 0.000 0.866 331 N CB -0.196 38.222 38.487 -0.115 0.000 0.970 331 N HN 0.286 nan 8.380 nan 0.000 0.462 332 N N 1.051 119.802 118.700 0.085 0.000 2.705 332 N HA -0.224 4.516 4.740 0.001 0.000 0.255 332 N C -0.722 174.834 175.510 0.076 0.000 1.008 332 N CA 0.609 53.717 53.050 0.097 0.000 0.742 332 N CB -0.584 37.920 38.487 0.028 0.000 0.906 332 N HN 0.517 nan 8.380 nan 0.000 0.541 333 R N -0.886 119.692 120.500 0.131 0.000 2.831 333 R HA 0.770 5.110 4.340 0.001 0.000 0.266 333 R C -0.989 175.389 176.300 0.129 0.000 1.051 333 R CA -0.982 55.176 56.100 0.098 0.000 0.943 333 R CB 1.207 31.523 30.300 0.027 0.000 1.228 333 R HN 0.079 nan 8.270 nan 0.000 0.467 334 I N 0.430 120.977 120.570 -0.038 0.000 2.533 334 I HA 0.474 4.644 4.170 0.001 0.000 0.290 334 I C -0.330 175.373 176.117 -0.690 0.000 1.056 334 I CA -0.828 60.200 61.300 -0.452 0.000 1.057 334 I CB 2.466 40.122 38.000 -0.573 0.000 1.240 334 I HN 0.898 nan 8.210 nan 0.000 0.423 335 G N 5.011 113.249 108.800 -0.937 0.000 2.454 335 G HA2 0.774 4.735 3.960 0.001 0.000 0.329 335 G HA3 0.774 4.735 3.960 0.001 0.000 0.329 335 G C -1.457 172.884 174.900 -0.932 0.000 1.177 335 G CA -0.375 43.996 45.100 -1.215 0.000 0.951 335 G HN 0.389 nan 8.290 nan 0.000 0.485 336 F N 0.148 120.048 119.950 -0.084 0.000 2.547 336 F HA 0.671 5.199 4.527 0.001 0.000 0.316 336 F C 0.418 176.314 175.800 0.160 0.000 1.121 336 F CA -0.676 57.365 58.000 0.068 0.000 0.911 336 F CB 2.745 41.631 39.000 -0.190 0.000 1.179 336 F HN 0.721 nan 8.300 nan 0.000 0.443 337 A N 2.680 125.663 122.820 0.272 0.000 2.479 337 A HA 0.785 5.106 4.320 0.001 0.000 0.296 337 A C -1.487 176.291 177.584 0.323 0.000 1.121 337 A CA -0.791 51.279 52.037 0.055 0.000 0.743 337 A CB 1.325 20.083 19.000 -0.404 0.000 1.323 337 A HN 0.568 nan 8.150 nan 0.000 0.415 338 L N 1.168 122.545 121.223 0.257 0.000 2.485 338 L HA 0.361 4.702 4.340 0.001 0.000 0.275 338 L C 1.050 177.994 176.870 0.124 0.000 1.207 338 L CA 0.595 55.526 54.840 0.152 0.000 0.855 338 L CB 0.264 42.340 42.059 0.028 0.000 1.114 338 L HN 0.869 nan 8.230 nan 0.000 0.485 339 A N 5.968 128.839 122.820 0.086 0.000 2.340 339 A HA 0.683 5.003 4.320 0.001 0.000 0.268 339 A C 0.298 177.974 177.584 0.153 0.000 1.100 339 A CA -0.334 51.840 52.037 0.229 0.000 0.803 339 A CB 0.825 20.031 19.000 0.344 0.000 1.043 339 A HN 0.728 nan 8.150 nan 0.000 0.488 340 R N 0.000 120.626 120.500 0.209 0.000 2.786 340 R HA 0.000 4.340 4.340 0.001 0.000 0.208 340 R CA 0.000 56.183 56.100 0.138 0.000 0.921 340 R CB 0.000 30.320 30.300 0.033 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535