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 3ice_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPV SELITLGENX GLXXXXXXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPENARNKI LFENLTPLHA NSRLRXERGN DATA SEQUENCE GSTEDLTARV LDLASPIGRG QRGLIVAPPK AGKTXLLQNI AQSIAYNHPD DATA SEQUENCE CVLXVLLIDE RPEEVTEXQR LVKGEVVAST FDEPASRHVQ VAEXVIEKAK DATA SEQUENCE RLVEHKKDVI ILLDSITRLA RAYNTVVPAS GKVLTGGVDA NALHRPKRFF DATA SEQUENCE GAARNVEEGG SLTIIATALI DTGSKXDEVI YEEFKGTGNX ELHLSRKIAE DATA SEQUENCE KRVFPAIDYN RSGTRKEELL TTQEELQKXW ILRKIIHPXG EIDAXEFLIN DATA SEQUENCE KLAXTKTNDD FFE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.543 175.510 0.055 0.000 1.280 2 N CA 0.000 53.211 53.050 0.269 0.000 0.885 2 N CB 0.000 38.640 38.487 0.255 0.000 1.341 3 L N 2.142 123.369 121.223 0.007 0.000 1.943 3 L HA -0.160 4.184 4.340 0.006 0.000 0.215 3 L C 2.246 179.088 176.870 -0.046 0.000 1.074 3 L CA 2.641 57.433 54.840 -0.080 0.000 0.759 3 L CB -0.551 41.406 42.059 -0.170 0.000 0.888 3 L HN 0.866 nan 8.230 nan 0.000 0.433 4 T N -0.740 113.802 114.554 -0.021 0.000 2.685 4 T HA -0.275 4.079 4.350 0.006 0.000 0.268 4 T C 1.594 176.284 174.700 -0.017 0.000 1.034 4 T CA 2.123 64.214 62.100 -0.015 0.000 1.149 4 T CB -0.341 68.527 68.868 -0.000 0.000 0.860 4 T HN 0.549 nan 8.240 nan 0.000 0.449 5 E N 0.413 120.607 120.200 -0.010 0.000 2.150 5 E HA -0.039 4.315 4.350 0.006 0.000 0.193 5 E C 2.392 178.978 176.600 -0.022 0.000 0.985 5 E CA 0.950 57.343 56.400 -0.012 0.000 0.814 5 E CB -0.294 29.404 29.700 -0.005 0.000 0.752 5 E HN 0.488 nan 8.360 nan 0.000 0.466 6 L N 1.116 122.321 121.223 -0.031 0.000 2.093 6 L HA -0.150 4.194 4.340 0.006 0.000 0.208 6 L C 2.630 179.465 176.870 -0.057 0.000 1.085 6 L CA 1.186 55.998 54.840 -0.046 0.000 0.755 6 L CB -0.217 41.805 42.059 -0.061 0.000 0.904 6 L HN 0.014 nan 8.230 nan 0.000 0.435 7 K N -0.441 119.925 120.400 -0.057 0.000 2.305 7 K HA -0.094 4.230 4.320 0.006 0.000 0.199 7 K C 1.795 178.368 176.600 -0.046 0.000 1.047 7 K CA 0.582 56.833 56.287 -0.060 0.000 0.976 7 K CB 0.179 32.647 32.500 -0.053 0.000 0.765 7 K HN 0.182 nan 8.250 nan 0.000 0.474 8 N N 0.807 119.486 118.700 -0.035 0.000 2.135 8 N HA -0.080 4.664 4.740 0.006 0.000 0.186 8 N C 0.057 175.550 175.510 -0.029 0.000 1.027 8 N CA 1.263 54.296 53.050 -0.029 0.000 0.849 8 N CB -0.534 37.940 38.487 -0.021 0.000 1.002 8 N HN 0.291 nan 8.380 nan 0.000 0.425 9 T N 0.286 114.823 114.554 -0.028 0.000 2.939 9 T HA 0.145 4.498 4.350 0.006 0.000 0.319 9 T C -2.421 172.262 174.700 -0.028 0.000 1.082 9 T CA -1.199 60.886 62.100 -0.025 0.000 1.133 9 T CB 0.467 69.321 68.868 -0.024 0.000 1.019 9 T HN -0.006 nan 8.240 nan 0.000 0.548 10 P HA 0.173 nan 4.420 nan 0.000 0.271 10 P C 1.168 178.452 177.300 -0.026 0.000 1.244 10 P CA -0.649 62.437 63.100 -0.023 0.000 0.793 10 P CB 0.319 32.008 31.700 -0.018 0.000 0.984 11 V N 0.798 120.697 119.914 -0.025 0.000 2.261 11 V HA -0.251 3.873 4.120 0.006 0.000 0.246 11 V C 2.428 178.509 176.094 -0.020 0.000 1.047 11 V CA 2.848 65.133 62.300 -0.026 0.000 1.015 11 V CB -1.452 30.357 31.823 -0.023 0.000 0.642 11 V HN 0.764 nan 8.190 nan 0.000 0.446 12 S N -0.386 115.304 115.700 -0.015 0.000 2.382 12 S HA -0.230 4.244 4.470 0.006 0.000 0.228 12 S C 1.816 176.411 174.600 -0.010 0.000 1.027 12 S CA 1.640 59.833 58.200 -0.011 0.000 0.991 12 S CB -0.513 62.682 63.200 -0.009 0.000 0.823 12 S HN 0.705 nan 8.310 nan 0.000 0.469 13 E N 1.338 121.531 120.200 -0.011 0.000 2.110 13 E HA -0.056 4.298 4.350 0.006 0.000 0.193 13 E C 2.140 178.735 176.600 -0.009 0.000 0.988 13 E CA 1.295 57.690 56.400 -0.009 0.000 0.804 13 E CB -0.426 29.268 29.700 -0.010 0.000 0.745 13 E HN 0.575 nan 8.360 nan 0.000 0.458 14 L N 0.636 121.851 121.223 -0.015 0.000 2.083 14 L HA -0.186 4.158 4.340 0.006 0.000 0.209 14 L C 2.469 179.334 176.870 -0.009 0.000 1.083 14 L CA 0.928 55.759 54.840 -0.016 0.000 0.752 14 L CB -0.456 41.586 42.059 -0.029 0.000 0.899 14 L HN 0.135 nan 8.230 nan 0.000 0.433 15 I N -0.634 119.931 120.570 -0.008 0.000 2.315 15 I HA -0.273 3.901 4.170 0.006 0.000 0.248 15 I C 2.729 178.847 176.117 0.002 0.000 1.117 15 I CA 1.547 62.845 61.300 -0.004 0.000 1.404 15 I CB -0.393 37.604 38.000 -0.005 0.000 1.071 15 I HN 0.267 nan 8.210 nan 0.000 0.419 16 T N 0.763 115.318 114.554 0.002 0.000 2.821 16 T HA -0.150 4.203 4.350 0.006 0.000 0.267 16 T C 1.853 176.559 174.700 0.009 0.000 1.046 16 T CA 1.196 63.300 62.100 0.005 0.000 1.139 16 T CB -0.133 68.737 68.868 0.004 0.000 0.871 16 T HN 0.190 nan 8.240 nan 0.000 0.454 17 L N 1.137 122.366 121.223 0.010 0.000 2.017 17 L HA 0.177 4.521 4.340 0.006 0.000 0.208 17 L C 2.550 179.432 176.870 0.020 0.000 1.073 17 L CA 2.356 57.206 54.840 0.016 0.000 0.745 17 L CB -1.302 40.767 42.059 0.016 0.000 0.894 17 L HN 0.329 nan 8.230 nan 0.000 0.432 18 G N -0.902 107.907 108.800 0.016 0.000 2.514 18 G HA2 -0.307 3.657 3.960 0.006 0.000 0.217 18 G HA3 -0.307 3.657 3.960 0.006 0.000 0.217 18 G C 1.424 176.336 174.900 0.020 0.000 1.198 18 G CA 0.988 46.099 45.100 0.019 0.000 0.780 18 G HN 0.564 nan 8.290 nan 0.000 0.565 19 E N 0.543 120.752 120.200 0.015 0.000 2.077 19 E HA -0.095 4.258 4.350 0.006 0.000 0.193 19 E C 1.506 178.115 176.600 0.016 0.000 0.989 19 E CA 0.567 56.975 56.400 0.014 0.000 0.800 19 E CB -0.111 29.595 29.700 0.011 0.000 0.746 19 E HN 0.472 nan 8.360 nan 0.000 0.452 31 K N 1.529 121.889 120.400 -0.066 0.000 2.071 31 K HA -0.365 3.959 4.320 0.006 0.000 0.217 31 K C 1.345 177.812 176.600 -0.221 0.000 1.054 31 K CA 2.740 58.960 56.287 -0.111 0.000 0.937 31 K CB -0.062 32.381 32.500 -0.094 0.000 0.719 31 K HN 0.684 nan 8.250 nan 0.000 0.454 32 Q N 0.173 119.825 119.800 -0.246 0.000 2.062 32 Q HA -0.266 4.077 4.340 0.006 0.000 0.209 32 Q C 1.415 176.939 176.000 -0.793 0.000 0.996 32 Q CA 2.028 57.502 55.803 -0.548 0.000 0.859 32 Q CB -0.637 28.014 28.738 -0.145 0.000 0.920 32 Q HN 0.406 nan 8.270 nan 0.000 0.415 33 D N 0.969 121.264 120.400 -0.176 0.000 2.116 33 D HA -0.143 4.501 4.640 0.006 0.000 0.193 33 D C 2.065 178.348 176.300 -0.028 0.000 0.998 33 D CA 1.222 55.256 54.000 0.056 0.000 0.836 33 D CB -0.224 40.628 40.800 0.086 0.000 0.951 33 D HN 0.260 nan 8.370 nan 0.000 0.449 34 I N 1.466 121.977 120.570 -0.098 0.000 2.099 34 I HA -0.213 3.961 4.170 0.006 0.000 0.239 34 I C 2.581 178.652 176.117 -0.078 0.000 1.066 34 I CA 0.662 61.925 61.300 -0.062 0.000 1.324 34 I CB -0.616 37.345 38.000 -0.065 0.000 1.037 34 I HN 0.025 nan 8.210 nan 0.000 0.401 35 I N -0.155 120.294 120.570 -0.202 0.000 2.264 35 I HA -0.364 3.810 4.170 0.006 0.000 0.248 35 I C 2.428 178.544 176.117 -0.003 0.000 1.111 35 I CA 1.698 62.899 61.300 -0.164 0.000 1.382 35 I CB -0.188 37.652 38.000 -0.266 0.000 1.060 35 I HN 0.120 nan 8.210 nan 0.000 0.418 36 F N 1.128 121.160 119.950 0.136 0.000 2.134 36 F HA -0.193 4.338 4.527 0.006 0.000 0.299 36 F C 2.724 178.603 175.800 0.131 0.000 1.097 36 F CA 0.773 58.893 58.000 0.199 0.000 1.264 36 F CB -0.671 38.432 39.000 0.173 0.000 1.001 36 F HN 0.152 nan 8.300 nan 0.000 0.479 37 A N 0.778 123.751 122.820 0.256 0.000 1.902 37 A HA -0.149 4.175 4.320 0.006 0.000 0.217 37 A C 2.130 179.792 177.584 0.129 0.000 1.181 37 A CA 1.380 53.514 52.037 0.160 0.000 0.623 37 A CB -0.796 18.268 19.000 0.105 0.000 0.818 37 A HN 0.295 nan 8.150 nan 0.000 0.443 38 I N -0.110 120.522 120.570 0.103 0.000 2.286 38 I HA -0.227 3.947 4.170 0.006 0.000 0.248 38 I C 2.445 178.630 176.117 0.112 0.000 1.115 38 I CA 1.212 62.562 61.300 0.083 0.000 1.392 38 I CB -1.313 36.710 38.000 0.038 0.000 1.065 38 I HN 0.304 nan 8.210 nan 0.000 0.418 39 L N 0.601 121.908 121.223 0.141 0.000 2.056 39 L HA -0.197 4.147 4.340 0.006 0.000 0.207 39 L C 2.734 179.717 176.870 0.188 0.000 1.078 39 L CA 1.236 56.168 54.840 0.153 0.000 0.749 39 L CB -0.623 41.576 42.059 0.233 0.000 0.901 39 L HN 0.267 nan 8.230 nan 0.000 0.433 40 K N 0.607 121.117 120.400 0.184 0.000 2.026 40 K HA -0.277 4.047 4.320 0.006 0.000 0.208 40 K C 2.005 178.671 176.600 0.110 0.000 1.048 40 K CA 1.871 58.241 56.287 0.138 0.000 0.929 40 K CB -0.198 32.369 32.500 0.112 0.000 0.713 40 K HN 0.338 nan 8.250 nan 0.000 0.439 41 Q N -0.355 119.510 119.800 0.108 0.000 2.050 41 Q HA -0.233 4.111 4.340 0.006 0.000 0.202 41 Q C 2.211 178.262 176.000 0.085 0.000 0.980 41 Q CA 1.929 57.781 55.803 0.081 0.000 0.840 41 Q CB -0.215 28.569 28.738 0.075 0.000 0.898 41 Q HN 0.587 nan 8.270 nan 0.000 0.424 42 H N -0.576 118.509 119.070 0.026 0.000 2.353 42 H HA -0.136 4.424 4.556 0.007 0.000 0.298 42 H C 1.671 176.998 175.328 -0.002 0.000 1.103 42 H CA 2.026 58.080 56.048 0.010 0.000 1.293 42 H CB -0.037 29.726 29.762 0.002 0.000 1.372 42 H HN 0.369 nan 8.280 nan 0.000 0.501 43 A N 0.187 123.092 122.820 0.140 0.000 1.929 43 A HA -0.076 4.248 4.320 0.006 0.000 0.216 43 A C 2.216 179.811 177.584 0.018 0.000 1.176 43 A CA 1.420 53.505 52.037 0.079 0.000 0.628 43 A CB -0.205 18.858 19.000 0.106 0.000 0.816 43 A HN 0.284 nan 8.150 nan 0.000 0.444 44 K N 0.640 121.053 120.400 0.022 0.000 2.097 44 K HA -0.021 4.303 4.320 0.006 0.000 0.206 44 K C 2.065 178.653 176.600 -0.021 0.000 1.049 44 K CA 1.523 57.812 56.287 0.005 0.000 0.933 44 K CB -0.357 32.151 32.500 0.013 0.000 0.717 44 K HN 0.425 nan 8.250 nan 0.000 0.442 45 S N -0.856 114.815 115.700 -0.049 0.000 2.469 45 S HA -0.004 4.470 4.470 0.006 0.000 0.238 45 S C 1.351 175.900 174.600 -0.085 0.000 0.998 45 S CA 1.039 59.194 58.200 -0.077 0.000 0.957 45 S CB -0.170 62.955 63.200 -0.125 0.000 0.764 45 S HN 0.569 nan 8.310 nan 0.000 0.514 46 G N 1.195 109.947 108.800 -0.081 0.000 2.175 46 G HA2 -0.192 3.772 3.960 0.006 0.000 0.244 46 G HA3 -0.192 3.772 3.960 0.006 0.000 0.244 46 G C -0.316 174.529 174.900 -0.092 0.000 0.982 46 G CA -0.230 44.834 45.100 -0.061 0.000 0.641 46 G HN 0.447 nan 8.290 nan 0.000 0.527 47 E N 1.548 121.624 120.200 -0.207 0.000 2.366 47 E HA 0.320 4.674 4.350 0.006 0.000 0.266 47 E C -0.002 176.549 176.600 -0.081 0.000 1.051 47 E CA -0.435 55.797 56.400 -0.281 0.000 0.884 47 E CB 0.874 30.026 29.700 -0.914 0.000 1.006 47 E HN 0.358 nan 8.360 nan 0.000 0.417 48 D N 1.597 122.003 120.400 0.011 0.000 2.362 48 D HA 0.259 4.903 4.640 0.006 0.000 0.242 48 D C 0.361 176.382 176.300 -0.465 0.000 1.132 48 D CA 0.238 54.169 54.000 -0.115 0.000 0.907 48 D CB 0.932 41.724 40.800 -0.014 0.000 1.195 48 D HN 0.261 nan 8.370 nan 0.000 0.429 49 I N 0.768 120.897 120.570 -0.736 0.000 3.042 49 I HA 0.538 4.712 4.170 0.006 0.000 0.310 49 I C -0.796 174.636 176.117 -1.142 0.000 1.117 49 I CA -0.967 59.721 61.300 -1.020 0.000 1.003 49 I CB 1.825 39.614 38.000 -0.352 0.000 1.228 49 I HN 0.278 nan 8.210 nan 0.000 0.443 50 F N 0.534 120.467 119.950 -0.028 0.000 2.690 50 F HA 0.701 5.232 4.527 0.006 0.000 0.311 50 F C -0.165 175.599 175.800 -0.061 0.000 1.111 50 F CA -0.848 57.137 58.000 -0.024 0.000 1.003 50 F CB 1.050 40.046 39.000 -0.006 0.000 1.283 50 F HN 0.512 nan 8.300 nan 0.000 0.442 51 G N 0.297 109.192 108.800 0.158 0.000 3.140 51 G HA2 0.749 4.713 3.960 0.006 0.000 0.271 51 G HA3 0.749 4.713 3.960 0.006 0.000 0.271 51 G C -2.226 172.712 174.900 0.063 0.000 1.370 51 G CA -0.831 44.308 45.100 0.065 0.000 1.014 51 G HN 0.804 nan 8.290 nan 0.000 0.541 52 D N -1.905 118.516 120.400 0.035 0.000 2.859 52 D HA 0.664 5.308 4.640 0.006 0.000 0.223 52 D C -0.078 176.242 176.300 0.033 0.000 1.218 52 D CA -0.388 53.624 54.000 0.019 0.000 0.850 52 D CB 1.469 42.267 40.800 -0.003 0.000 1.656 52 D HN 0.951 nan 8.370 nan 0.000 0.484 53 G N -0.726 108.090 108.800 0.028 0.000 2.606 53 G HA2 0.562 4.526 3.960 0.006 0.000 0.300 53 G HA3 0.562 4.526 3.960 0.006 0.000 0.300 53 G C -1.697 173.214 174.900 0.018 0.000 1.360 53 G CA -0.884 44.254 45.100 0.063 0.000 0.783 53 G HN 0.551 nan 8.290 nan 0.000 0.484 54 V N 0.570 120.499 119.914 0.025 0.000 2.459 54 V HA 0.536 4.660 4.120 0.006 0.000 0.295 54 V C 0.198 176.257 176.094 -0.057 0.000 1.029 54 V CA -0.843 61.406 62.300 -0.086 0.000 0.874 54 V CB 1.325 32.977 31.823 -0.286 0.000 0.985 54 V HN 0.778 nan 8.190 nan 0.000 0.438 55 L N 3.446 124.629 121.223 -0.067 0.000 2.483 55 L HA 0.313 4.657 4.340 0.006 0.000 0.276 55 L C 0.332 177.169 176.870 -0.055 0.000 1.213 55 L CA 0.920 55.730 54.840 -0.049 0.000 0.843 55 L CB 0.349 42.375 42.059 -0.054 0.000 1.107 55 L HN 0.938 nan 8.230 nan 0.000 0.487 56 E N 4.395 124.569 120.200 -0.042 0.000 2.768 56 E HA 0.228 4.582 4.350 0.006 0.000 0.290 56 E C -0.887 175.656 176.600 -0.095 0.000 1.100 56 E CA -0.706 55.665 56.400 -0.049 0.000 0.768 56 E CB 0.553 30.247 29.700 -0.010 0.000 1.501 56 E HN 0.570 nan 8.360 nan 0.000 0.384 57 I N 3.188 123.690 120.570 -0.112 0.000 2.880 57 I HA -0.067 4.107 4.170 0.006 0.000 0.296 57 I C 0.277 176.291 176.117 -0.171 0.000 1.220 57 I CA 0.905 62.114 61.300 -0.152 0.000 1.435 57 I CB 0.300 38.240 38.000 -0.099 0.000 1.339 57 I HN 0.558 nan 8.210 nan 0.000 0.583 58 L N 4.393 125.453 121.223 -0.270 0.000 2.341 58 L HA 0.307 4.651 4.340 0.006 0.000 0.267 58 L C 1.289 178.105 176.870 -0.090 0.000 1.022 58 L CA -0.656 54.039 54.840 -0.241 0.000 0.844 58 L CB 0.997 42.732 42.059 -0.540 0.000 1.436 58 L HN 0.596 nan 8.230 nan 0.000 0.483 59 Q N -0.166 119.630 119.800 -0.006 0.000 2.084 59 Q HA -0.190 4.154 4.340 0.006 0.000 0.202 59 Q C 0.746 176.812 176.000 0.109 0.000 0.978 59 Q CA 1.849 57.685 55.803 0.055 0.000 0.844 59 Q CB 0.232 29.014 28.738 0.074 0.000 0.898 59 Q HN 0.584 nan 8.270 nan 0.000 0.426 60 D N -1.579 118.955 120.400 0.223 0.000 2.371 60 D HA 0.028 4.672 4.640 0.006 0.000 0.221 60 D C 1.065 177.531 176.300 0.278 0.000 0.986 60 D CA 1.098 55.275 54.000 0.295 0.000 0.899 60 D CB 0.480 41.552 40.800 0.454 0.000 0.902 60 D HN 0.541 nan 8.370 nan 0.000 0.530 61 G N 0.502 109.422 108.800 0.199 0.000 2.238 61 G HA2 -0.226 3.738 3.960 0.006 0.000 0.217 61 G HA3 -0.226 3.738 3.960 0.006 0.000 0.217 61 G C 0.319 175.284 174.900 0.108 0.000 0.996 61 G CA -0.027 45.143 45.100 0.116 0.000 0.632 61 G HN 0.418 nan 8.290 nan 0.000 0.503 62 F N 1.209 121.133 119.950 -0.043 0.000 2.379 62 F HA 0.809 5.340 4.527 0.006 0.000 0.332 62 F C 0.607 176.283 175.800 -0.207 0.000 1.096 62 F CA -0.557 57.349 58.000 -0.157 0.000 1.105 62 F CB 1.485 40.479 39.000 -0.010 0.000 1.189 62 F HN 0.329 nan 8.300 nan 0.000 0.515 63 G N 1.610 110.095 108.800 -0.525 0.000 2.714 63 G HA2 0.688 4.652 3.960 0.006 0.000 0.292 63 G HA3 0.688 4.652 3.960 0.006 0.000 0.292 63 G C -2.189 172.364 174.900 -0.577 0.000 1.308 63 G CA -0.882 43.923 45.100 -0.491 0.000 0.964 63 G HN 0.614 nan 8.290 nan 0.000 0.484 64 F N -1.571 118.288 119.950 -0.153 0.000 2.654 64 F HA 0.619 5.150 4.527 0.007 0.000 0.334 64 F C -0.085 175.688 175.800 -0.045 0.000 1.078 64 F CA -0.774 57.191 58.000 -0.059 0.000 0.986 64 F CB 2.239 41.205 39.000 -0.056 0.000 1.362 64 F HN 0.101 nan 8.300 nan 0.000 0.498 65 L N 3.492 124.872 121.223 0.263 0.000 2.356 65 L HA 0.450 4.793 4.340 0.006 0.000 0.264 65 L C -0.322 176.631 176.870 0.139 0.000 1.029 65 L CA -0.741 54.185 54.840 0.143 0.000 0.897 65 L CB 0.467 42.595 42.059 0.115 0.000 1.256 65 L HN 0.391 nan 8.230 nan 0.000 0.444 66 R N 1.298 121.877 120.500 0.132 0.000 2.641 66 R HA 0.292 4.636 4.340 0.006 0.000 0.269 66 R C 0.339 176.771 176.300 0.220 0.000 1.074 66 R CA -0.218 55.972 56.100 0.149 0.000 1.133 66 R CB 1.349 31.763 30.300 0.190 0.000 1.029 66 R HN 0.599 nan 8.270 nan 0.000 0.488 67 S N -0.375 115.394 115.700 0.116 0.000 2.617 67 S HA 0.412 4.886 4.470 0.006 0.000 0.283 67 S C 0.908 175.374 174.600 -0.223 0.000 1.189 67 S CA -0.320 57.902 58.200 0.036 0.000 1.036 67 S CB 1.941 65.131 63.200 -0.017 0.000 1.014 67 S HN 0.618 nan 8.310 nan 0.000 0.522 68 A N 1.225 123.844 122.820 -0.335 0.000 2.067 68 A HA 0.028 4.352 4.320 0.006 0.000 0.217 68 A C 1.487 178.780 177.584 -0.485 0.000 1.156 68 A CA 1.280 52.811 52.037 -0.843 0.000 0.683 68 A CB -1.115 17.683 19.000 -0.338 0.000 0.808 68 A HN 1.026 nan 8.150 nan 0.000 0.455 69 D N -1.863 118.384 120.400 -0.255 0.000 2.352 69 D HA 0.071 4.714 4.640 0.006 0.000 0.232 69 D C 0.722 176.927 176.300 -0.158 0.000 1.055 69 D CA 0.937 54.837 54.000 -0.167 0.000 0.891 69 D CB 0.041 40.782 40.800 -0.098 0.000 0.897 69 D HN 0.122 nan 8.370 nan 0.000 0.529 70 S N -0.733 114.843 115.700 -0.206 0.000 2.843 70 S HA 0.167 4.641 4.470 0.006 0.000 0.249 70 S C 0.258 174.755 174.600 -0.171 0.000 1.047 70 S CA -0.391 57.720 58.200 -0.147 0.000 1.042 70 S CB 0.362 63.503 63.200 -0.098 0.000 0.936 70 S HN 0.227 nan 8.310 nan 0.000 0.531 71 S N 0.958 116.495 115.700 -0.271 0.000 3.445 71 S HA -0.252 4.222 4.470 0.006 0.000 0.319 71 S C -0.103 174.430 174.600 -0.112 0.000 1.209 71 S CA 1.033 59.102 58.200 -0.219 0.000 0.934 71 S CB -1.577 61.577 63.200 -0.076 0.000 0.999 71 S HN 0.699 nan 8.310 nan 0.000 0.582 72 Y N -3.065 117.226 120.300 -0.016 0.000 4.032 72 Y HA -0.242 4.311 4.550 0.005 0.000 0.230 72 Y C 0.574 176.455 175.900 -0.032 0.000 1.202 72 Y CA 0.726 58.815 58.100 -0.019 0.000 1.878 72 Y CB -2.246 36.210 38.460 -0.007 0.000 1.586 72 Y HN 0.521 nan 8.280 nan 0.000 0.673 73 L N -0.749 120.498 121.223 0.041 0.000 2.492 73 L HA 0.836 5.180 4.340 0.006 0.000 0.263 73 L C 1.157 178.000 176.870 -0.045 0.000 1.062 73 L CA -1.131 53.709 54.840 -0.000 0.000 0.817 73 L CB 0.536 42.581 42.059 -0.024 0.000 1.441 73 L HN 0.173 nan 8.230 nan 0.000 0.493 74 A N 0.020 122.793 122.820 -0.078 0.000 2.603 74 A HA 0.390 4.714 4.320 0.006 0.000 0.235 74 A C 0.298 177.803 177.584 -0.132 0.000 1.035 74 A CA 0.826 52.778 52.037 -0.143 0.000 0.755 74 A CB -0.606 18.322 19.000 -0.121 0.000 0.954 74 A HN 0.794 nan 8.150 nan 0.000 0.511 75 G N 2.027 110.708 108.800 -0.198 0.000 2.731 75 G HA2 0.554 4.517 3.960 0.006 0.000 0.298 75 G HA3 0.554 4.517 3.960 0.006 0.000 0.298 75 G C -2.313 172.495 174.900 -0.153 0.000 1.424 75 G CA -1.043 43.984 45.100 -0.121 0.000 1.029 75 G HN 0.317 nan 8.290 nan 0.000 0.518 76 P HA 0.031 nan 4.420 nan 0.000 0.231 76 P C 0.262 177.693 177.300 0.218 0.000 1.158 76 P CA 0.943 64.112 63.100 0.116 0.000 0.763 76 P CB 0.439 32.260 31.700 0.202 0.000 0.805 77 D N -1.917 118.594 120.400 0.185 0.000 2.440 77 D HA 0.052 4.696 4.640 0.006 0.000 0.216 77 D C -0.023 176.418 176.300 0.236 0.000 1.150 77 D CA -0.052 54.154 54.000 0.343 0.000 0.832 77 D CB -0.222 40.748 40.800 0.283 0.000 0.992 77 D HN 0.086 nan 8.370 nan 0.000 0.502 78 D N 0.468 120.886 120.400 0.030 0.000 2.378 78 D HA 0.078 4.722 4.640 0.006 0.000 0.238 78 D C 0.233 176.745 176.300 0.353 0.000 1.180 78 D CA 0.184 54.215 54.000 0.052 0.000 0.895 78 D CB 1.068 41.667 40.800 -0.334 0.000 1.192 78 D HN -0.046 nan 8.370 nan 0.000 0.438 79 I N 1.499 122.328 120.570 0.431 0.000 2.378 79 I HA 0.095 4.269 4.170 0.006 0.000 0.291 79 I C -0.367 176.004 176.117 0.424 0.000 0.992 79 I CA -0.878 60.690 61.300 0.447 0.000 1.154 79 I CB 0.936 39.098 38.000 0.270 0.000 1.315 79 I HN 0.208 nan 8.210 nan 0.000 0.448 80 Y N 6.906 127.354 120.300 0.246 0.000 2.511 80 Y HA 0.417 4.970 4.550 0.006 0.000 0.332 80 Y C -0.393 175.470 175.900 -0.063 0.000 1.177 80 Y CA 0.020 58.041 58.100 -0.131 0.000 1.422 80 Y CB 0.703 39.160 38.460 -0.005 0.000 1.271 80 Y HN 0.294 nan 8.280 nan 0.000 0.550 81 V N 7.328 126.691 119.914 -0.918 0.000 2.340 81 V HA 0.175 4.299 4.120 0.006 0.000 0.277 81 V C -0.312 175.243 176.094 -0.899 0.000 1.017 81 V CA -0.646 61.278 62.300 -0.627 0.000 0.820 81 V CB 0.622 32.257 31.823 -0.312 0.000 1.028 81 V HN 0.941 nan 8.190 nan 0.000 0.436 82 S N 5.254 120.508 115.700 -0.744 0.000 2.558 82 S HA 0.132 4.606 4.470 0.006 0.000 0.287 82 S C -1.396 173.102 174.600 -0.170 0.000 1.321 82 S CA -0.360 57.654 58.200 -0.310 0.000 1.048 82 S CB 0.701 63.993 63.200 0.154 0.000 0.844 82 S HN 0.500 nan 8.310 nan 0.000 0.512 83 P HA -0.116 nan 4.420 nan 0.000 0.218 83 P C 1.746 179.011 177.300 -0.057 0.000 1.146 83 P CA 1.433 64.513 63.100 -0.033 0.000 0.813 83 P CB -0.120 31.597 31.700 0.028 0.000 0.778 84 S N -0.607 115.066 115.700 -0.047 0.000 2.368 84 S HA -0.241 4.233 4.470 0.006 0.000 0.225 84 S C 1.922 176.438 174.600 -0.140 0.000 1.030 84 S CA 1.374 59.530 58.200 -0.072 0.000 0.999 84 S CB -0.751 62.425 63.200 -0.040 0.000 0.844 84 S HN 0.225 nan 8.310 nan 0.000 0.459 85 Q N -0.283 119.437 119.800 -0.133 0.000 2.170 85 Q HA -0.067 4.277 4.340 0.006 0.000 0.203 85 Q C 2.050 177.927 176.000 -0.205 0.000 0.976 85 Q CA 1.334 57.032 55.803 -0.176 0.000 0.858 85 Q CB -0.281 28.408 28.738 -0.081 0.000 0.907 85 Q HN 0.524 nan 8.270 nan 0.000 0.433 86 I N 0.682 121.170 120.570 -0.137 0.000 2.162 86 I HA -0.219 3.955 4.170 0.006 0.000 0.238 86 I C 2.176 178.227 176.117 -0.111 0.000 1.076 86 I CA 1.347 62.594 61.300 -0.089 0.000 1.353 86 I CB -0.176 37.781 38.000 -0.071 0.000 1.063 86 I HN -0.012 nan 8.210 nan 0.000 0.408 87 R N -0.165 120.263 120.500 -0.120 0.000 2.159 87 R HA -0.166 4.178 4.340 0.006 0.000 0.237 87 R C 2.313 178.510 176.300 -0.172 0.000 1.131 87 R CA 1.051 57.087 56.100 -0.107 0.000 0.982 87 R CB -0.453 29.796 30.300 -0.085 0.000 0.868 87 R HN 0.258 nan 8.270 nan 0.000 0.453 88 R N -0.288 120.005 120.500 -0.346 0.000 2.148 88 R HA -0.050 4.294 4.340 0.006 0.000 0.223 88 R C 0.043 175.955 176.300 -0.648 0.000 1.088 88 R CA 1.030 56.764 56.100 -0.610 0.000 0.985 88 R CB 0.298 29.989 30.300 -1.016 0.000 0.880 88 R HN 0.138 nan 8.270 nan 0.000 0.451 89 F N 0.110 120.058 119.950 -0.003 0.000 2.810 89 F HA 0.325 4.856 4.527 0.006 0.000 0.353 89 F C -0.300 175.499 175.800 -0.001 0.000 1.227 89 F CA -1.424 56.577 58.000 0.002 0.000 1.210 89 F CB -0.037 38.965 39.000 0.004 0.000 1.039 89 F HN -0.154 nan 8.300 nan 0.000 0.509 90 N N 1.670 120.424 118.700 0.090 0.000 2.701 90 N HA -0.231 4.513 4.740 0.006 0.000 0.257 90 N C -0.246 175.301 175.510 0.061 0.000 0.969 90 N CA 0.670 53.752 53.050 0.053 0.000 0.786 90 N CB -1.184 37.333 38.487 0.050 0.000 0.917 90 N HN 0.433 nan 8.380 nan 0.000 0.541 91 L N -0.459 120.805 121.223 0.068 0.000 2.483 91 L HA 0.180 4.524 4.340 0.006 0.000 0.275 91 L C 1.192 178.065 176.870 0.005 0.000 1.220 91 L CA 0.342 55.214 54.840 0.052 0.000 0.833 91 L CB 0.389 42.480 42.059 0.052 0.000 1.102 91 L HN 0.147 nan 8.230 nan 0.000 0.490 92 R N -0.203 120.290 120.500 -0.011 0.000 2.837 92 R HA 0.372 4.716 4.340 0.006 0.000 0.271 92 R C -0.911 175.358 176.300 -0.051 0.000 0.993 92 R CA -0.939 55.140 56.100 -0.034 0.000 0.931 92 R CB 1.894 32.171 30.300 -0.039 0.000 1.206 92 R HN 0.525 nan 8.270 nan 0.000 0.474 93 T N 0.998 115.515 114.554 -0.061 0.000 2.866 93 T HA 0.186 4.540 4.350 0.006 0.000 0.293 93 T C 1.189 175.836 174.700 -0.088 0.000 1.005 93 T CA 1.340 63.397 62.100 -0.072 0.000 1.162 93 T CB 0.474 69.302 68.868 -0.066 0.000 0.968 93 T HN 0.936 nan 8.240 nan 0.000 0.530 94 G N 3.078 111.817 108.800 -0.102 0.000 2.284 94 G HA2 -0.177 3.787 3.960 0.006 0.000 0.201 94 G HA3 -0.177 3.787 3.960 0.006 0.000 0.201 94 G C -0.274 174.554 174.900 -0.120 0.000 0.998 94 G CA -0.530 44.490 45.100 -0.133 0.000 0.651 94 G HN 0.680 nan 8.290 nan 0.000 0.489 95 D N 1.959 122.310 120.400 -0.081 0.000 2.458 95 D HA 0.459 5.102 4.640 0.006 0.000 0.243 95 D C 0.467 176.710 176.300 -0.095 0.000 1.146 95 D CA 0.910 54.875 54.000 -0.058 0.000 0.877 95 D CB 0.911 41.699 40.800 -0.020 0.000 1.176 95 D HN 0.082 nan 8.370 nan 0.000 0.461 96 T N 3.804 118.279 114.554 -0.131 0.000 2.728 96 T HA 0.366 4.719 4.350 0.006 0.000 0.296 96 T C 0.169 174.746 174.700 -0.204 0.000 0.940 96 T CA -0.550 61.431 62.100 -0.198 0.000 1.013 96 T CB 0.235 68.905 68.868 -0.330 0.000 0.912 96 T HN 0.135 nan 8.240 nan 0.000 0.484 97 I N 2.074 122.563 120.570 -0.135 0.000 2.740 97 I HA 0.623 4.797 4.170 0.006 0.000 0.303 97 I C 0.179 176.249 176.117 -0.078 0.000 1.044 97 I CA -0.897 60.343 61.300 -0.101 0.000 1.064 97 I CB 2.067 40.044 38.000 -0.038 0.000 1.249 97 I HN 0.493 nan 8.210 nan 0.000 0.433 98 S N 1.360 117.022 115.700 -0.063 0.000 2.541 98 S HA 0.938 5.412 4.470 0.006 0.000 0.271 98 S C -0.256 174.355 174.600 0.018 0.000 1.133 98 S CA -0.679 57.509 58.200 -0.021 0.000 0.876 98 S CB 2.805 65.973 63.200 -0.054 0.000 1.105 98 S HN 1.167 nan 8.310 nan 0.000 0.470 99 G N 1.169 110.019 108.800 0.083 0.000 2.356 99 G HA2 0.453 4.417 3.960 0.006 0.000 0.294 99 G HA3 0.453 4.417 3.960 0.006 0.000 0.294 99 G C -2.148 172.886 174.900 0.224 0.000 1.423 99 G CA -0.970 44.207 45.100 0.129 0.000 0.806 99 G HN 0.541 nan 8.290 nan 0.000 0.527 100 K N -0.272 120.270 120.400 0.236 0.000 2.350 100 K HA 0.520 4.843 4.320 0.006 0.000 0.279 100 K C -0.023 176.646 176.600 0.114 0.000 1.027 100 K CA 0.049 56.460 56.287 0.206 0.000 0.969 100 K CB 0.944 33.552 32.500 0.180 0.000 0.954 100 K HN 0.590 nan 8.250 nan 0.000 0.474 101 I N -1.259 119.343 120.570 0.053 0.000 2.994 101 I HA 0.594 4.768 4.170 0.006 0.000 0.306 101 I C -1.251 174.914 176.117 0.080 0.000 1.195 101 I CA -1.213 60.142 61.300 0.092 0.000 1.001 101 I CB 2.129 40.205 38.000 0.126 0.000 1.244 101 I HN 0.443 nan 8.210 nan 0.000 0.437 102 R N 2.209 122.793 120.500 0.140 0.000 2.740 102 R HA 0.871 5.215 4.340 0.006 0.000 0.282 102 R C -3.040 173.406 176.300 0.243 0.000 0.969 102 R CA -1.935 54.252 56.100 0.146 0.000 0.918 102 R CB 0.133 30.488 30.300 0.091 0.000 1.175 102 R HN 0.374 nan 8.270 nan 0.000 0.464 103 P HA 0.102 nan 4.420 nan 0.000 0.269 103 P C -2.397 174.889 177.300 -0.024 0.000 1.217 103 P CA -0.988 62.233 63.100 0.202 0.000 0.783 103 P CB -0.156 31.632 31.700 0.148 0.000 0.898 104 P HA 0.104 nan 4.420 nan 0.000 0.264 104 P C -0.183 177.023 177.300 -0.157 0.000 1.229 104 P CA 0.275 63.239 63.100 -0.225 0.000 0.780 104 P CB 0.157 31.628 31.700 -0.383 0.000 0.808 105 K N 1.993 122.333 120.400 -0.101 0.000 2.285 105 K HA 0.006 4.330 4.320 0.006 0.000 0.255 105 K C 0.465 177.000 176.600 -0.108 0.000 1.000 105 K CA -0.064 56.172 56.287 -0.084 0.000 0.887 105 K CB 0.173 32.634 32.500 -0.064 0.000 0.997 105 K HN 0.441 nan 8.250 nan 0.000 0.510 106 E N -0.209 119.938 120.200 -0.089 0.000 2.608 106 E HA -0.119 4.234 4.350 0.006 0.000 0.259 106 E C 0.917 177.452 176.600 -0.108 0.000 0.951 106 E CA 1.123 57.467 56.400 -0.093 0.000 0.945 106 E CB 0.243 29.901 29.700 -0.071 0.000 0.916 106 E HN 0.726 nan 8.360 nan 0.000 0.477 107 G N 3.479 112.205 108.800 -0.123 0.000 3.206 107 G HA2 -0.326 3.638 3.960 0.006 0.000 0.217 107 G HA3 -0.326 3.638 3.960 0.006 0.000 0.217 107 G C -0.171 174.623 174.900 -0.177 0.000 1.350 107 G CA 0.037 45.056 45.100 -0.134 0.000 0.836 107 G HN 0.625 nan 8.290 nan 0.000 0.548 108 E N 1.400 121.490 120.200 -0.184 0.000 2.529 108 E HA 0.190 4.544 4.350 0.006 0.000 0.259 108 E C 1.230 177.655 176.600 -0.292 0.000 0.966 108 E CA 0.278 56.544 56.400 -0.223 0.000 0.937 108 E CB 1.093 30.683 29.700 -0.184 0.000 0.923 108 E HN 0.523 nan 8.360 nan 0.000 0.468 109 R N 2.709 122.963 120.500 -0.409 0.000 2.128 109 R HA -0.008 4.336 4.340 0.006 0.000 0.211 109 R C -0.056 175.896 176.300 -0.581 0.000 1.067 109 R CA 0.728 56.480 56.100 -0.581 0.000 1.010 109 R CB 0.372 30.166 30.300 -0.844 0.000 0.922 109 R HN 0.437 nan 8.270 nan 0.000 0.457 110 Y N -1.168 119.081 120.300 -0.085 0.000 2.567 110 Y HA 0.342 4.896 4.550 0.006 0.000 0.333 110 Y C 0.121 175.976 175.900 -0.075 0.000 1.106 110 Y CA -1.733 56.338 58.100 -0.048 0.000 1.157 110 Y CB 0.205 38.812 38.460 0.246 0.000 1.277 110 Y HN -0.220 nan 8.280 nan 0.000 0.490 111 F N 0.652 120.760 119.950 0.263 0.000 2.532 111 F HA 0.403 4.933 4.527 0.006 0.000 0.323 111 F C 0.593 176.542 175.800 0.248 0.000 1.234 111 F CA 0.168 58.281 58.000 0.188 0.000 1.323 111 F CB 0.185 39.284 39.000 0.166 0.000 1.183 111 F HN 0.476 nan 8.300 nan 0.000 0.589 112 A N 1.317 124.375 122.820 0.397 0.000 2.414 112 A HA 0.619 4.942 4.320 0.006 0.000 0.306 112 A C -1.513 176.230 177.584 0.266 0.000 1.054 112 A CA -0.801 51.435 52.037 0.333 0.000 0.724 112 A CB 1.254 20.399 19.000 0.241 0.000 1.267 112 A HN 0.653 nan 8.150 nan 0.000 0.418 113 L N 3.161 124.524 121.223 0.235 0.000 2.536 113 L HA 0.201 4.545 4.340 0.006 0.000 0.282 113 L C 1.003 177.961 176.870 0.146 0.000 1.147 113 L CA 0.187 55.125 54.840 0.163 0.000 0.936 113 L CB -0.453 41.671 42.059 0.108 0.000 1.279 113 L HN 0.858 nan 8.230 nan 0.000 0.461 114 L N 3.654 124.958 121.223 0.136 0.000 1.994 114 L HA -0.054 4.290 4.340 0.006 0.000 0.208 114 L C 0.633 177.569 176.870 0.110 0.000 1.071 114 L CA 1.424 56.332 54.840 0.113 0.000 0.745 114 L CB 0.105 42.221 42.059 0.096 0.000 0.892 114 L HN 0.613 nan 8.230 nan 0.000 0.431 115 K N -1.701 118.770 120.400 0.119 0.000 2.546 115 K HA 0.384 4.708 4.320 0.006 0.000 0.264 115 K C -1.547 175.135 176.600 0.136 0.000 0.937 115 K CA -0.723 55.642 56.287 0.130 0.000 0.833 115 K CB 2.921 35.492 32.500 0.118 0.000 1.378 115 K HN -0.286 nan 8.250 nan 0.000 0.432 116 V N 3.208 123.219 119.914 0.162 0.000 2.481 116 V HA 0.180 4.304 4.120 0.006 0.000 0.286 116 V C -0.049 176.061 176.094 0.026 0.000 1.042 116 V CA -0.206 62.160 62.300 0.110 0.000 0.928 116 V CB 1.467 33.392 31.823 0.170 0.000 0.986 116 V HN 0.779 nan 8.190 nan 0.000 0.462 117 N N 2.396 121.088 118.700 -0.013 0.000 2.646 117 N HA 0.146 4.889 4.740 0.006 0.000 0.214 117 N C 0.069 175.514 175.510 -0.107 0.000 1.042 117 N CA 0.186 53.208 53.050 -0.047 0.000 0.925 117 N CB 0.504 38.983 38.487 -0.013 0.000 1.383 117 N HN 0.636 nan 8.380 nan 0.000 0.439 118 E N 1.065 121.203 120.200 -0.103 0.000 2.158 118 E HA 0.424 4.778 4.350 0.006 0.000 0.271 118 E C -0.979 175.525 176.600 -0.159 0.000 0.911 118 E CA -0.445 55.878 56.400 -0.129 0.000 0.767 118 E CB 3.045 32.682 29.700 -0.106 0.000 1.120 118 E HN -0.203 nan 8.360 nan 0.000 0.405 119 V N 4.378 124.184 119.914 -0.180 0.000 2.313 119 V HA 0.097 4.221 4.120 0.006 0.000 0.278 119 V C -0.063 175.933 176.094 -0.162 0.000 1.017 119 V CA -0.718 61.493 62.300 -0.148 0.000 0.823 119 V CB 0.590 32.336 31.823 -0.129 0.000 1.010 119 V HN 0.717 nan 8.190 nan 0.000 0.443 120 N N 5.355 123.943 118.700 -0.188 0.000 2.725 120 N HA -0.242 4.502 4.740 0.006 0.000 0.251 120 N C 0.194 175.595 175.510 -0.182 0.000 1.031 120 N CA 0.992 53.914 53.050 -0.214 0.000 0.720 120 N CB -1.004 37.505 38.487 0.037 0.000 0.930 120 N HN 0.765 nan 8.380 nan 0.000 0.543 121 F N -3.472 116.398 119.950 -0.133 0.000 2.656 121 F HA -0.306 4.225 4.527 0.006 0.000 0.381 121 F C 0.833 176.539 175.800 -0.156 0.000 0.603 121 F CA 1.250 59.175 58.000 -0.126 0.000 1.335 121 F CB -1.305 37.632 39.000 -0.105 0.000 1.836 121 F HN 0.230 nan 8.300 nan 0.000 0.290 122 D N -1.197 119.163 120.400 -0.068 0.000 2.898 122 D HA 0.436 5.080 4.640 0.006 0.000 0.266 122 D C -0.319 175.908 176.300 -0.122 0.000 1.173 122 D CA -0.634 53.305 54.000 -0.101 0.000 1.078 122 D CB 0.661 41.360 40.800 -0.168 0.000 1.326 122 D HN -0.056 nan 8.370 nan 0.000 0.622 123 K N 1.029 121.359 120.400 -0.117 0.000 2.172 123 K HA 0.315 4.639 4.320 0.006 0.000 0.276 123 K C -1.793 174.701 176.600 -0.176 0.000 1.013 123 K CA -1.690 54.518 56.287 -0.133 0.000 0.913 123 K CB 1.451 33.897 32.500 -0.090 0.000 1.055 123 K HN 0.110 nan 8.250 nan 0.000 0.461 124 P HA -0.077 nan 4.420 nan 0.000 0.242 124 P C 0.034 177.156 177.300 -0.296 0.000 1.197 124 P CA 0.717 63.535 63.100 -0.471 0.000 0.765 124 P CB 0.484 31.483 31.700 -1.170 0.000 0.936 125 E N 0.113 120.220 120.200 -0.154 0.000 2.230 125 E HA 0.008 4.362 4.350 0.006 0.000 0.192 125 E C 1.319 177.929 176.600 0.017 0.000 0.987 125 E CA 0.638 57.025 56.400 -0.022 0.000 0.841 125 E CB -0.206 29.489 29.700 -0.008 0.000 0.783 125 E HN 0.473 nan 8.360 nan 0.000 0.481 126 N N 0.262 118.962 118.700 0.001 0.000 2.282 126 N HA 0.072 4.816 4.740 0.006 0.000 0.185 126 N C 1.221 176.768 175.510 0.062 0.000 1.099 126 N CA 0.388 53.456 53.050 0.030 0.000 0.878 126 N CB 0.558 39.057 38.487 0.020 0.000 0.993 126 N HN -0.026 nan 8.380 nan 0.000 0.481 127 A N 1.563 124.422 122.820 0.065 0.000 2.258 127 A HA -0.042 4.282 4.320 0.006 0.000 0.206 127 A C 1.992 179.641 177.584 0.108 0.000 1.222 127 A CA 0.371 52.493 52.037 0.142 0.000 0.822 127 A CB -0.511 18.578 19.000 0.149 0.000 0.804 127 A HN 0.249 nan 8.150 nan 0.000 0.483 128 R N -1.233 119.322 120.500 0.093 0.000 2.373 128 R HA 0.093 4.437 4.340 0.006 0.000 0.221 128 R C 0.231 176.567 176.300 0.060 0.000 0.893 128 R CA 0.532 56.688 56.100 0.093 0.000 1.049 128 R CB 0.062 30.436 30.300 0.123 0.000 1.119 128 R HN 0.334 nan 8.270 nan 0.000 0.535 129 N N 0.480 119.211 118.700 0.052 0.000 2.282 129 N HA 0.025 4.769 4.740 0.006 0.000 0.185 129 N C -0.414 175.111 175.510 0.026 0.000 1.099 129 N CA 0.173 53.245 53.050 0.036 0.000 0.878 129 N CB 0.310 38.817 38.487 0.033 0.000 0.993 129 N HN -0.016 nan 8.380 nan 0.000 0.481 130 K N 1.404 121.821 120.400 0.030 0.000 2.436 130 K HA 0.093 4.417 4.320 0.006 0.000 0.275 130 K C 0.352 176.945 176.600 -0.012 0.000 0.999 130 K CA -0.245 56.047 56.287 0.008 0.000 0.980 130 K CB 1.093 33.588 32.500 -0.008 0.000 0.919 130 K HN 0.130 nan 8.250 nan 0.000 0.484 131 I N 3.086 123.644 120.570 -0.021 0.000 2.575 131 I HA -0.013 4.161 4.170 0.006 0.000 0.285 131 I C 0.264 176.365 176.117 -0.027 0.000 1.085 131 I CA -0.318 60.967 61.300 -0.024 0.000 1.403 131 I CB 0.528 38.508 38.000 -0.034 0.000 1.409 131 I HN 0.367 nan 8.210 nan 0.000 0.557 132 L N 7.191 128.409 121.223 -0.008 0.000 2.461 132 L HA -0.042 4.302 4.340 0.006 0.000 0.272 132 L C 0.896 177.794 176.870 0.047 0.000 1.197 132 L CA 0.346 55.201 54.840 0.024 0.000 0.836 132 L CB 0.441 42.519 42.059 0.032 0.000 1.105 132 L HN 0.735 nan 8.230 nan 0.000 0.477 133 F N 1.459 121.366 119.950 -0.072 0.000 2.161 133 F HA -0.246 4.286 4.527 0.007 0.000 0.300 133 F C 1.944 177.707 175.800 -0.063 0.000 1.089 133 F CA 1.674 59.629 58.000 -0.074 0.000 1.282 133 F CB 0.280 39.232 39.000 -0.079 0.000 1.010 133 F HN 0.582 nan 8.300 nan 0.000 0.485 134 E N -0.073 120.287 120.200 0.268 0.000 2.418 134 E HA -0.101 4.253 4.350 0.006 0.000 0.197 134 E C 0.874 177.497 176.600 0.037 0.000 1.026 134 E CA 0.896 57.399 56.400 0.171 0.000 0.862 134 E CB -0.275 29.498 29.700 0.122 0.000 0.799 134 E HN 0.510 nan 8.360 nan 0.000 0.518 135 N N -0.685 118.014 118.700 -0.003 0.000 2.187 135 N HA 0.160 4.904 4.740 0.006 0.000 0.212 135 N C -0.338 175.126 175.510 -0.077 0.000 1.152 135 N CA -0.126 52.904 53.050 -0.033 0.000 0.872 135 N CB 0.514 38.990 38.487 -0.019 0.000 1.025 135 N HN 0.024 nan 8.380 nan 0.000 0.514 136 L N 0.345 121.486 121.223 -0.137 0.000 2.476 136 L HA 0.155 4.499 4.340 0.006 0.000 0.264 136 L C 0.314 177.089 176.870 -0.158 0.000 1.224 136 L CA 0.234 54.965 54.840 -0.181 0.000 0.821 136 L CB 0.364 42.233 42.059 -0.317 0.000 1.101 136 L HN 0.064 nan 8.230 nan 0.000 0.488 137 T N 2.064 116.531 114.554 -0.145 0.000 2.801 137 T HA 0.328 4.682 4.350 0.006 0.000 0.306 137 T C -2.374 172.237 174.700 -0.148 0.000 1.020 137 T CA -1.202 60.823 62.100 -0.125 0.000 0.948 137 T CB 1.122 69.933 68.868 -0.095 0.000 0.962 137 T HN 0.273 nan 8.240 nan 0.000 0.465 138 P HA 0.462 nan 4.420 nan 0.000 0.272 138 P C -0.713 176.476 177.300 -0.184 0.000 1.223 138 P CA -0.390 62.602 63.100 -0.179 0.000 0.784 138 P CB 0.682 32.276 31.700 -0.176 0.000 0.923 139 L N 0.560 121.664 121.223 -0.199 0.000 2.491 139 L HA 0.445 4.789 4.340 0.006 0.000 0.254 139 L C 0.310 177.033 176.870 -0.246 0.000 1.048 139 L CA -1.173 53.535 54.840 -0.221 0.000 0.855 139 L CB 1.124 43.112 42.059 -0.118 0.000 1.466 139 L HN 0.397 nan 8.230 nan 0.000 0.409 140 H N 0.281 119.316 119.070 -0.059 0.000 2.660 140 H HA 0.275 4.835 4.556 0.006 0.000 0.374 140 H C 0.004 175.298 175.328 -0.058 0.000 1.291 140 H CA -0.139 55.875 56.048 -0.057 0.000 1.437 140 H CB 1.003 30.736 29.762 -0.048 0.000 1.509 140 H HN 0.694 nan 8.280 nan 0.000 0.614 141 A N 2.337 125.206 122.820 0.082 0.000 2.505 141 A HA -0.045 4.279 4.320 0.006 0.000 0.271 141 A C 0.909 178.504 177.584 0.017 0.000 1.112 141 A CA -0.285 51.762 52.037 0.017 0.000 0.781 141 A CB -0.256 18.745 19.000 0.001 0.000 1.059 141 A HN 0.642 nan 8.150 nan 0.000 0.508 142 N N 1.334 120.034 118.700 0.001 0.000 2.335 142 N HA -0.004 4.739 4.740 0.006 0.000 0.197 142 N C 1.270 176.775 175.510 -0.007 0.000 1.045 142 N CA 1.019 54.068 53.050 -0.002 0.000 0.928 142 N CB -0.744 37.739 38.487 -0.007 0.000 1.118 142 N HN 0.655 nan 8.380 nan 0.000 0.471 143 S N 0.553 116.245 115.700 -0.014 0.000 2.560 143 S HA 0.045 4.519 4.470 0.006 0.000 0.276 143 S C 0.353 174.946 174.600 -0.011 0.000 1.350 143 S CA -0.077 58.116 58.200 -0.012 0.000 1.024 143 S CB 0.560 63.746 63.200 -0.022 0.000 0.864 143 S HN 0.228 nan 8.310 nan 0.000 0.536 144 R N 1.846 122.349 120.500 0.005 0.000 2.888 144 R HA 0.617 4.961 4.340 0.006 0.000 0.266 144 R C -1.479 174.848 176.300 0.045 0.000 1.020 144 R CA -0.786 55.324 56.100 0.016 0.000 0.963 144 R CB 0.907 31.222 30.300 0.024 0.000 1.197 144 R HN 0.697 nan 8.270 nan 0.000 0.481 145 L N 3.404 124.662 121.223 0.060 0.000 2.401 145 L HA 0.458 4.802 4.340 0.006 0.000 0.263 145 L C 0.050 177.011 176.870 0.152 0.000 1.004 145 L CA -0.805 54.125 54.840 0.150 0.000 0.881 145 L CB 1.495 43.571 42.059 0.029 0.000 1.219 145 L HN 0.532 nan 8.230 nan 0.000 0.441 149 R N 1.999 122.440 120.500 -0.099 0.000 2.170 149 R HA -0.024 4.320 4.340 0.006 0.000 0.242 149 R C 0.957 177.137 176.300 -0.200 0.000 1.145 149 R CA 1.041 57.010 56.100 -0.218 0.000 0.984 149 R CB -0.521 29.615 30.300 -0.272 0.000 0.869 149 R HN 1.003 nan 8.270 nan 0.000 0.455 150 G N 1.621 110.356 108.800 -0.108 0.000 2.470 150 G HA2 -0.195 3.769 3.960 0.006 0.000 0.286 150 G HA3 -0.195 3.769 3.960 0.006 0.000 0.286 150 G C -0.542 174.314 174.900 -0.073 0.000 1.115 150 G CA 0.094 45.150 45.100 -0.074 0.000 1.122 150 G HN 0.406 nan 8.290 nan 0.000 0.522 151 N N 0.101 118.772 118.700 -0.048 0.000 2.197 151 N HA 0.394 5.138 4.740 0.006 0.000 0.228 151 N C 1.411 176.920 175.510 -0.001 0.000 1.212 151 N CA 0.881 53.916 53.050 -0.024 0.000 0.883 151 N CB 0.666 39.147 38.487 -0.010 0.000 1.107 151 N HN 1.630 nan 8.380 nan 0.000 0.519 152 G N 0.738 109.538 108.800 -0.000 0.000 2.386 152 G HA2 -0.249 3.715 3.960 0.006 0.000 0.295 152 G HA3 -0.249 3.715 3.960 0.006 0.000 0.295 152 G C -0.280 174.628 174.900 0.013 0.000 0.979 152 G CA 0.881 45.985 45.100 0.007 0.000 1.193 152 G HN 0.282 nan 8.290 nan 0.000 0.508 153 S N -1.411 114.300 115.700 0.018 0.000 2.704 153 S HA 0.682 5.156 4.470 0.006 0.000 0.296 153 S C 1.348 175.966 174.600 0.031 0.000 1.138 153 S CA -0.136 58.079 58.200 0.025 0.000 0.875 153 S CB 1.576 64.793 63.200 0.029 0.000 1.151 153 S HN 0.373 nan 8.310 nan 0.000 0.500 154 T N 1.294 115.869 114.554 0.035 0.000 2.881 154 T HA -0.064 4.290 4.350 0.006 0.000 0.270 154 T C 1.214 175.944 174.700 0.051 0.000 1.068 154 T CA 1.352 63.480 62.100 0.045 0.000 1.131 154 T CB -0.172 68.726 68.868 0.050 0.000 0.871 154 T HN 0.570 nan 8.240 nan 0.000 0.479 155 E N 0.764 120.989 120.200 0.043 0.000 2.102 155 E HA -0.060 4.294 4.350 0.006 0.000 0.190 155 E C 1.891 178.517 176.600 0.042 0.000 0.971 155 E CA 0.412 56.837 56.400 0.042 0.000 0.821 155 E CB -0.061 29.662 29.700 0.037 0.000 0.777 155 E HN 0.218 nan 8.360 nan 0.000 0.460 156 D N 1.036 121.458 120.400 0.035 0.000 2.354 156 D HA -0.123 4.521 4.640 0.006 0.000 0.216 156 D C 1.791 178.114 176.300 0.039 0.000 0.970 156 D CA 0.468 54.485 54.000 0.029 0.000 0.905 156 D CB 0.089 40.898 40.800 0.015 0.000 0.903 156 D HN 0.143 nan 8.370 nan 0.000 0.508 157 L N 0.007 121.258 121.223 0.047 0.000 1.976 157 L HA -0.199 4.144 4.340 0.006 0.000 0.209 157 L C 2.496 179.408 176.870 0.071 0.000 1.071 157 L CA 1.661 56.535 54.840 0.058 0.000 0.746 157 L CB -1.153 40.944 42.059 0.064 0.000 0.890 157 L HN 0.067 nan 8.230 nan 0.000 0.432 158 T N 0.223 114.822 114.554 0.074 0.000 2.653 158 T HA -0.269 4.085 4.350 0.006 0.000 0.268 158 T C 1.975 176.718 174.700 0.071 0.000 1.035 158 T CA 1.527 63.674 62.100 0.079 0.000 1.154 158 T CB -0.470 68.437 68.868 0.065 0.000 0.862 158 T HN 0.471 nan 8.240 nan 0.000 0.441 159 A N 1.748 124.602 122.820 0.057 0.000 1.865 159 A HA -0.188 4.135 4.320 0.006 0.000 0.217 159 A C 2.430 180.048 177.584 0.057 0.000 1.191 159 A CA 1.953 54.020 52.037 0.051 0.000 0.623 159 A CB -0.654 18.368 19.000 0.037 0.000 0.826 159 A HN 0.434 nan 8.150 nan 0.000 0.444 160 R N -0.793 119.742 120.500 0.058 0.000 2.070 160 R HA -0.097 4.247 4.340 0.006 0.000 0.233 160 R C 2.079 178.436 176.300 0.094 0.000 1.137 160 R CA 1.596 57.736 56.100 0.066 0.000 0.945 160 R CB -0.645 29.692 30.300 0.061 0.000 0.845 160 R HN 0.397 nan 8.270 nan 0.000 0.430 161 V N 1.450 121.430 119.914 0.110 0.000 2.324 161 V HA -0.279 3.845 4.120 0.006 0.000 0.250 161 V C 2.337 178.524 176.094 0.155 0.000 1.060 161 V CA 1.770 64.166 62.300 0.160 0.000 1.042 161 V CB -0.560 31.362 31.823 0.165 0.000 0.650 161 V HN 0.318 nan 8.190 nan 0.000 0.450 162 L N -0.144 121.143 121.223 0.105 0.000 2.012 162 L HA -0.222 4.122 4.340 0.006 0.000 0.210 162 L C 2.508 179.416 176.870 0.063 0.000 1.073 162 L CA 1.994 56.879 54.840 0.075 0.000 0.748 162 L CB -0.646 41.450 42.059 0.062 0.000 0.891 162 L HN 0.371 nan 8.230 nan 0.000 0.431 163 D N -0.283 120.157 120.400 0.067 0.000 2.311 163 D HA -0.148 4.496 4.640 0.006 0.000 0.212 163 D C 2.076 178.415 176.300 0.064 0.000 0.972 163 D CA 1.047 55.081 54.000 0.056 0.000 0.887 163 D CB 0.255 41.086 40.800 0.052 0.000 0.915 163 D HN 0.302 nan 8.370 nan 0.000 0.497 164 L N -0.458 120.827 121.223 0.103 0.000 2.265 164 L HA 0.152 4.496 4.340 0.006 0.000 0.195 164 L C 2.653 179.596 176.870 0.120 0.000 1.083 164 L CA 0.633 55.564 54.840 0.152 0.000 0.798 164 L CB -0.656 41.550 42.059 0.245 0.000 0.989 164 L HN -0.152 nan 8.230 nan 0.000 0.472 165 A N 0.254 123.112 122.820 0.064 0.000 1.859 165 A HA -0.158 4.166 4.320 0.006 0.000 0.217 165 A C 1.274 178.727 177.584 -0.218 0.000 1.198 165 A CA 2.028 53.831 52.037 -0.390 0.000 0.629 165 A CB -0.630 18.146 19.000 -0.373 0.000 0.830 165 A HN 0.489 nan 8.150 nan 0.000 0.446 166 S N -0.547 115.103 115.700 -0.084 0.000 2.789 166 S HA 0.589 5.063 4.470 0.006 0.000 0.286 166 S C -3.140 171.458 174.600 -0.004 0.000 1.153 166 S CA -1.550 56.625 58.200 -0.041 0.000 1.084 166 S CB 2.195 65.380 63.200 -0.024 0.000 1.036 166 S HN 0.210 nan 8.310 nan 0.000 0.484 167 P HA 0.457 nan 4.420 nan 0.000 0.274 167 P C -0.835 176.471 177.300 0.011 0.000 1.237 167 P CA -0.471 62.635 63.100 0.010 0.000 0.793 167 P CB 0.509 32.211 31.700 0.003 0.000 0.977 168 I N 0.603 121.184 120.570 0.018 0.000 2.562 168 I HA 0.664 4.838 4.170 0.006 0.000 0.301 168 I C 0.871 176.990 176.117 0.004 0.000 1.003 168 I CA -0.092 61.216 61.300 0.013 0.000 1.127 168 I CB 1.756 39.770 38.000 0.022 0.000 1.304 168 I HN 0.483 nan 8.210 nan 0.000 0.446 169 G N 3.617 112.410 108.800 -0.011 0.000 2.680 169 G HA2 0.553 4.517 3.960 0.006 0.000 0.290 169 G HA3 0.553 4.517 3.960 0.006 0.000 0.290 169 G C -1.044 173.829 174.900 -0.045 0.000 1.355 169 G CA -1.011 44.076 45.100 -0.023 0.000 0.903 169 G HN 0.413 nan 8.290 nan 0.000 0.474 170 R N -0.022 120.443 120.500 -0.059 0.000 2.343 170 R HA 0.414 4.758 4.340 0.006 0.000 0.326 170 R C 0.961 177.220 176.300 -0.068 0.000 1.055 170 R CA 1.064 57.118 56.100 -0.076 0.000 0.961 170 R CB 0.532 30.783 30.300 -0.082 0.000 0.978 170 R HN 1.300 nan 8.270 nan 0.000 0.443 171 G N 2.309 111.064 108.800 -0.075 0.000 2.135 171 G HA2 -0.240 3.724 3.960 0.006 0.000 0.183 171 G HA3 -0.240 3.724 3.960 0.006 0.000 0.183 171 G C -0.095 174.752 174.900 -0.088 0.000 1.004 171 G CA -0.590 44.458 45.100 -0.087 0.000 0.677 171 G HN 0.503 nan 8.290 nan 0.000 0.512 172 Q N 0.331 120.087 119.800 -0.073 0.000 2.281 172 Q HA 0.517 4.861 4.340 0.006 0.000 0.267 172 Q C 0.905 176.840 176.000 -0.108 0.000 1.053 172 Q CA 0.028 55.793 55.803 -0.063 0.000 0.905 172 Q CB 0.298 29.019 28.738 -0.029 0.000 1.195 172 Q HN 0.387 nan 8.270 nan 0.000 0.398 173 R N 3.030 123.437 120.500 -0.154 0.000 4.306 173 R HA 0.365 4.709 4.340 0.006 0.000 0.266 173 R C -0.085 176.145 176.300 -0.118 0.000 1.624 173 R CA -0.005 55.889 56.100 -0.343 0.000 1.487 173 R CB -0.296 29.712 30.300 -0.487 0.000 1.441 173 R HN 0.765 nan 8.270 nan 0.000 0.750 174 G N 0.492 109.326 108.800 0.055 0.000 2.562 174 G HA2 0.420 4.384 3.960 0.006 0.000 0.275 174 G HA3 0.420 4.384 3.960 0.006 0.000 0.275 174 G C -1.366 173.734 174.900 0.334 0.000 1.196 174 G CA -0.412 44.792 45.100 0.174 0.000 0.908 174 G HN 0.287 nan 8.290 nan 0.000 0.524 175 L N -0.332 121.018 121.223 0.212 0.000 2.526 175 L HA 0.560 4.904 4.340 0.006 0.000 0.263 175 L C -1.534 175.360 176.870 0.040 0.000 0.943 175 L CA -0.620 54.291 54.840 0.117 0.000 0.859 175 L CB 2.159 44.273 42.059 0.092 0.000 1.313 175 L HN 0.336 nan 8.230 nan 0.000 0.406 176 I N 5.546 126.110 120.570 -0.011 0.000 2.330 176 I HA 0.408 4.581 4.170 0.006 0.000 0.286 176 I C -0.427 175.623 176.117 -0.111 0.000 1.025 176 I CA -0.264 61.009 61.300 -0.046 0.000 1.197 176 I CB 1.499 39.488 38.000 -0.019 0.000 1.358 176 I HN 0.244 nan 8.210 nan 0.000 0.467 177 V N 6.255 126.022 119.914 -0.245 0.000 2.407 177 V HA 0.902 5.026 4.120 0.006 0.000 0.278 177 V C 0.331 176.277 176.094 -0.246 0.000 1.037 177 V CA -0.246 61.845 62.300 -0.348 0.000 0.900 177 V CB 0.938 32.267 31.823 -0.824 0.000 0.983 177 V HN 0.855 nan 8.190 nan 0.000 0.459 178 A N 7.087 129.820 122.820 -0.146 0.000 2.586 178 A HA 0.916 5.240 4.320 0.006 0.000 0.290 178 A C -3.310 174.243 177.584 -0.052 0.000 1.086 178 A CA -1.239 50.755 52.037 -0.072 0.000 0.665 178 A CB 2.218 21.196 19.000 -0.036 0.000 1.279 178 A HN 0.575 nan 8.150 nan 0.000 0.423 179 P HA 0.586 nan 4.420 nan 0.000 0.296 179 P C -2.720 174.578 177.300 -0.004 0.000 1.310 179 P CA -1.568 61.523 63.100 -0.015 0.000 0.900 179 P CB 0.675 32.371 31.700 -0.007 0.000 1.111 180 P HA -0.122 nan 4.420 nan 0.000 0.267 180 P C -0.216 177.089 177.300 0.009 0.000 1.175 180 P CA 0.719 63.820 63.100 0.001 0.000 0.763 180 P CB -0.040 31.660 31.700 0.000 0.000 0.795 181 K N 0.298 120.703 120.400 0.008 0.000 3.162 181 K HA -0.198 4.126 4.320 0.006 0.000 0.268 181 K C 0.357 176.977 176.600 0.034 0.000 1.062 181 K CA 0.640 56.936 56.287 0.016 0.000 0.769 181 K CB -1.822 30.694 32.500 0.026 0.000 1.274 181 K HN 0.590 nan 8.250 nan 0.000 0.478 182 A N -0.517 122.318 122.820 0.024 0.000 2.469 182 A HA 0.504 4.828 4.320 0.006 0.000 0.245 182 A C 1.382 178.983 177.584 0.029 0.000 1.221 182 A CA 1.016 53.084 52.037 0.051 0.000 0.946 182 A CB 0.600 19.626 19.000 0.043 0.000 1.049 182 A HN 0.971 nan 8.150 nan 0.000 0.529 183 G N 0.278 109.059 108.800 -0.030 0.000 2.176 183 G HA2 -0.299 3.665 3.960 0.006 0.000 0.232 183 G HA3 -0.299 3.665 3.960 0.006 0.000 0.232 183 G C 1.021 175.893 174.900 -0.047 0.000 0.986 183 G CA 0.683 45.732 45.100 -0.085 0.000 0.643 183 G HN 0.487 nan 8.290 nan 0.000 0.522 184 K N 0.202 120.588 120.400 -0.023 0.000 2.000 184 K HA -0.092 4.232 4.320 0.006 0.000 0.218 184 K C 1.824 178.412 176.600 -0.019 0.000 1.053 184 K CA 1.653 57.929 56.287 -0.018 0.000 0.946 184 K CB -0.673 31.815 32.500 -0.021 0.000 0.723 184 K HN 0.434 nan 8.250 nan 0.000 0.446 188 L N 1.241 122.468 121.223 0.006 0.000 2.012 188 L HA -0.170 4.174 4.340 0.006 0.000 0.210 188 L C 2.375 179.256 176.870 0.018 0.000 1.073 188 L CA 2.622 57.471 54.840 0.015 0.000 0.748 188 L CB -0.603 41.462 42.059 0.011 0.000 0.891 188 L HN 0.528 nan 8.230 nan 0.000 0.431 189 Q N -1.055 118.750 119.800 0.009 0.000 2.096 189 Q HA -0.225 4.119 4.340 0.006 0.000 0.204 189 Q C 2.087 178.098 176.000 0.019 0.000 0.982 189 Q CA 1.550 57.359 55.803 0.011 0.000 0.850 189 Q CB -0.425 28.313 28.738 0.000 0.000 0.901 189 Q HN 0.579 nan 8.270 nan 0.000 0.422 190 N N 0.877 119.587 118.700 0.017 0.000 2.142 190 N HA -0.100 4.644 4.740 0.006 0.000 0.186 190 N C 1.804 177.338 175.510 0.039 0.000 1.023 190 N CA 0.956 54.022 53.050 0.026 0.000 0.852 190 N CB -0.001 38.499 38.487 0.022 0.000 0.998 190 N HN 0.239 nan 8.380 nan 0.000 0.424 191 I N 1.150 121.744 120.570 0.039 0.000 2.226 191 I HA -0.254 3.920 4.170 0.006 0.000 0.245 191 I C 2.440 178.590 176.117 0.056 0.000 1.100 191 I CA 0.964 62.292 61.300 0.048 0.000 1.374 191 I CB -0.401 37.627 38.000 0.045 0.000 1.057 191 I HN 0.068 nan 8.210 nan 0.000 0.413 192 A N 0.199 123.048 122.820 0.048 0.000 1.865 192 A HA -0.311 4.013 4.320 0.006 0.000 0.217 192 A C 2.350 179.970 177.584 0.061 0.000 1.191 192 A CA 2.028 54.095 52.037 0.051 0.000 0.623 192 A CB -0.820 18.204 19.000 0.039 0.000 0.826 192 A HN 0.507 nan 8.150 nan 0.000 0.444 193 Q N 0.041 119.875 119.800 0.058 0.000 2.119 193 Q HA -0.162 4.182 4.340 0.006 0.000 0.201 193 Q C 2.301 178.364 176.000 0.105 0.000 0.972 193 Q CA 2.009 57.854 55.803 0.070 0.000 0.847 193 Q CB -0.169 28.606 28.738 0.062 0.000 0.903 193 Q HN 0.821 nan 8.270 nan 0.000 0.433 194 S N -0.070 115.686 115.700 0.093 0.000 2.383 194 S HA -0.103 4.371 4.470 0.006 0.000 0.227 194 S C 1.888 176.556 174.600 0.113 0.000 1.026 194 S CA 0.888 59.145 58.200 0.095 0.000 0.981 194 S CB -0.494 62.743 63.200 0.062 0.000 0.818 194 S HN 0.428 nan 8.310 nan 0.000 0.472 195 I N 2.106 122.747 120.570 0.118 0.000 2.394 195 I HA -0.080 4.094 4.170 0.006 0.000 0.251 195 I C 3.021 179.233 176.117 0.157 0.000 1.136 195 I CA 1.015 62.408 61.300 0.156 0.000 1.425 195 I CB -0.610 37.463 38.000 0.121 0.000 1.079 195 I HN 0.432 nan 8.210 nan 0.000 0.425 196 A N 0.115 123.009 122.820 0.123 0.000 1.898 196 A HA -0.238 4.086 4.320 0.006 0.000 0.216 196 A C 2.307 179.967 177.584 0.127 0.000 1.181 196 A CA 1.250 53.346 52.037 0.099 0.000 0.620 196 A CB -0.903 18.132 19.000 0.058 0.000 0.819 196 A HN 0.490 nan 8.150 nan 0.000 0.442 197 Y N 0.458 120.761 120.300 0.004 0.000 2.153 197 Y HA -0.153 4.401 4.550 0.006 0.000 0.289 197 Y C 2.236 178.105 175.900 -0.052 0.000 1.127 197 Y CA 1.631 59.721 58.100 -0.018 0.000 1.131 197 Y CB -0.058 38.392 38.460 -0.017 0.000 0.995 197 Y HN 0.386 nan 8.280 nan 0.000 0.505 198 N N -1.633 117.147 118.700 0.134 0.000 2.422 198 N HA -0.066 4.678 4.740 0.006 0.000 0.181 198 N C -0.613 174.682 175.510 -0.359 0.000 1.080 198 N CA 0.239 53.199 53.050 -0.151 0.000 0.893 198 N CB 0.224 38.538 38.487 -0.288 0.000 0.973 198 N HN 0.275 nan 8.380 nan 0.000 0.456 199 H N -0.726 118.393 119.070 0.082 0.000 2.514 199 H HA 0.194 4.754 4.556 0.007 0.000 0.226 199 H C -1.992 173.360 175.328 0.039 0.000 1.421 199 H CA -1.379 54.697 56.048 0.048 0.000 1.394 199 H CB 1.374 31.156 29.762 0.034 0.000 1.701 199 H HN 0.107 nan 8.280 nan 0.000 0.515 200 P HA -0.114 nan 4.420 nan 0.000 0.223 200 P C 1.362 178.693 177.300 0.053 0.000 1.151 200 P CA 0.950 64.090 63.100 0.066 0.000 0.787 200 P CB 0.448 32.168 31.700 0.032 0.000 0.788 201 D N -0.729 119.718 120.400 0.078 0.000 2.178 201 D HA -0.122 4.521 4.640 0.006 0.000 0.201 201 D C 0.220 176.536 176.300 0.025 0.000 0.980 201 D CA 0.601 54.629 54.000 0.046 0.000 0.842 201 D CB -1.474 39.366 40.800 0.067 0.000 0.948 201 D HN 0.095 nan 8.370 nan 0.000 0.472 202 C N 1.720 121.044 119.300 0.041 0.000 2.585 202 C HA 0.372 4.836 4.460 0.006 0.000 0.406 202 C C 0.679 175.678 174.990 0.016 0.000 1.312 202 C CA -1.126 57.894 59.018 0.003 0.000 1.924 202 C CB 0.505 28.225 27.740 -0.032 0.000 2.578 202 C HN 0.077 nan 8.230 nan 0.000 0.580 203 V N 5.605 125.525 119.914 0.011 0.000 2.572 203 V HA 0.193 4.317 4.120 0.006 0.000 0.291 203 V C 0.251 176.366 176.094 0.035 0.000 1.039 203 V CA 0.097 62.413 62.300 0.025 0.000 1.055 203 V CB 0.545 32.393 31.823 0.042 0.000 0.969 203 V HN 0.711 nan 8.190 nan 0.000 0.482 207 L N 6.443 127.714 121.223 0.081 0.000 2.305 207 L HA 0.760 5.104 4.340 0.006 0.000 0.284 207 L C -0.902 175.996 176.870 0.046 0.000 1.013 207 L CA -0.057 54.833 54.840 0.084 0.000 0.819 207 L CB 1.417 43.558 42.059 0.136 0.000 1.227 207 L HN 0.606 nan 8.230 nan 0.000 0.417 208 L N 6.840 128.076 121.223 0.022 0.000 2.324 208 L HA 0.486 4.830 4.340 0.006 0.000 0.274 208 L C -0.719 176.133 176.870 -0.031 0.000 1.012 208 L CA -0.406 54.428 54.840 -0.009 0.000 0.859 208 L CB 1.312 43.360 42.059 -0.018 0.000 1.224 208 L HN 0.510 nan 8.230 nan 0.000 0.429 209 I N 3.818 124.347 120.570 -0.068 0.000 2.306 209 I HA 0.258 4.432 4.170 0.006 0.000 0.288 209 I C 0.483 176.459 176.117 -0.235 0.000 1.036 209 I CA 0.491 61.700 61.300 -0.151 0.000 1.221 209 I CB 0.756 38.650 38.000 -0.176 0.000 1.385 209 I HN 0.606 nan 8.210 nan 0.000 0.472 210 D N 2.596 122.843 120.400 -0.255 0.000 2.876 210 D HA -0.201 4.442 4.640 0.006 0.000 0.196 210 D C 0.435 176.732 176.300 -0.005 0.000 1.014 210 D CA 1.089 54.974 54.000 -0.193 0.000 1.012 210 D CB -0.350 40.262 40.800 -0.314 0.000 1.080 210 D HN 0.570 nan 8.370 nan 0.000 0.438 211 E N -0.091 120.093 120.200 -0.026 0.000 2.330 211 E HA 0.539 4.893 4.350 0.006 0.000 0.256 211 E C 0.073 176.674 176.600 0.002 0.000 1.146 211 E CA -0.436 55.984 56.400 0.033 0.000 0.945 211 E CB 0.604 30.309 29.700 0.009 0.000 1.182 211 E HN 0.114 nan 8.360 nan 0.000 0.480 212 R N 1.686 122.222 120.500 0.060 0.000 2.697 212 R HA 0.009 4.353 4.340 0.006 0.000 0.265 212 R C -1.710 174.517 176.300 -0.122 0.000 1.009 212 R CA -0.380 55.746 56.100 0.042 0.000 1.099 212 R CB -0.213 30.151 30.300 0.106 0.000 0.965 212 R HN 0.468 nan 8.270 nan 0.000 0.428 213 P HA -0.239 nan 4.420 nan 0.000 0.213 213 P C 0.764 178.005 177.300 -0.098 0.000 1.170 213 P CA 1.264 64.230 63.100 -0.223 0.000 0.898 213 P CB 0.028 31.585 31.700 -0.237 0.000 0.787 214 E N 0.924 121.097 120.200 -0.046 0.000 2.171 214 E HA -0.260 4.094 4.350 0.006 0.000 0.197 214 E C 1.658 178.244 176.600 -0.024 0.000 0.997 214 E CA 1.495 57.881 56.400 -0.023 0.000 0.810 214 E CB -1.183 28.518 29.700 0.001 0.000 0.738 214 E HN 0.404 nan 8.360 nan 0.000 0.467 215 E N 0.916 121.101 120.200 -0.024 0.000 2.110 215 E HA -0.138 4.216 4.350 0.006 0.000 0.193 215 E C 2.451 179.035 176.600 -0.028 0.000 0.988 215 E CA 1.635 58.023 56.400 -0.020 0.000 0.804 215 E CB -0.227 29.465 29.700 -0.014 0.000 0.745 215 E HN 0.375 nan 8.360 nan 0.000 0.458 216 V N -0.581 119.306 119.914 -0.045 0.000 2.270 216 V HA -0.226 3.898 4.120 0.006 0.000 0.245 216 V C 2.386 178.459 176.094 -0.035 0.000 1.043 216 V CA 2.361 64.635 62.300 -0.044 0.000 1.014 216 V CB -1.098 30.687 31.823 -0.065 0.000 0.645 216 V HN 0.222 nan 8.190 nan 0.000 0.447 217 T N 1.274 115.805 114.554 -0.038 0.000 2.746 217 T HA -0.177 4.177 4.350 0.006 0.000 0.267 217 T C 1.122 175.809 174.700 -0.021 0.000 1.039 217 T CA 1.451 63.533 62.100 -0.031 0.000 1.142 217 T CB -0.682 68.168 68.868 -0.030 0.000 0.866 217 T HN 0.973 nan 8.240 nan 0.000 0.444 221 R N 1.196 121.690 120.500 -0.010 0.000 2.148 221 R HA 0.008 4.352 4.340 0.006 0.000 0.223 221 R C 2.031 178.327 176.300 -0.008 0.000 1.088 221 R CA 1.555 57.649 56.100 -0.010 0.000 0.985 221 R CB -0.020 30.274 30.300 -0.011 0.000 0.880 221 R HN 0.236 nan 8.270 nan 0.000 0.451 222 L N -2.339 118.881 121.223 -0.005 0.000 2.616 222 L HA 0.292 4.636 4.340 0.006 0.000 0.229 222 L C -0.049 176.822 176.870 0.002 0.000 1.110 222 L CA 0.206 55.045 54.840 -0.002 0.000 0.884 222 L CB 0.804 42.863 42.059 0.000 0.000 1.115 222 L HN -0.308 nan 8.230 nan 0.000 0.481 223 V N 0.852 120.767 119.914 0.003 0.000 2.555 223 V HA 0.484 4.607 4.120 0.006 0.000 0.302 223 V C -0.361 175.737 176.094 0.007 0.000 1.038 223 V CA -0.631 61.675 62.300 0.010 0.000 0.887 223 V CB 1.602 33.434 31.823 0.015 0.000 0.991 223 V HN 0.204 nan 8.190 nan 0.000 0.434 224 K N 2.985 123.390 120.400 0.009 0.000 2.334 224 K HA 0.740 5.064 4.320 0.006 0.000 0.265 224 K C -0.024 176.586 176.600 0.017 0.000 1.039 224 K CA 0.631 56.921 56.287 0.005 0.000 0.920 224 K CB 0.713 33.209 32.500 -0.007 0.000 1.160 224 K HN 1.103 nan 8.250 nan 0.000 0.451 225 G N 1.996 110.810 108.800 0.022 0.000 2.339 225 G HA2 -0.013 3.951 3.960 0.006 0.000 0.275 225 G HA3 -0.013 3.951 3.960 0.006 0.000 0.275 225 G C -1.538 173.390 174.900 0.047 0.000 1.323 225 G CA -0.960 44.162 45.100 0.036 0.000 0.927 225 G HN 0.342 nan 8.290 nan 0.000 0.486 226 E N 0.153 120.394 120.200 0.067 0.000 2.328 226 E HA 0.369 4.723 4.350 0.006 0.000 0.265 226 E C -0.306 176.334 176.600 0.067 0.000 1.057 226 E CA 0.122 56.572 56.400 0.083 0.000 0.916 226 E CB 1.394 31.167 29.700 0.122 0.000 0.993 226 E HN 0.357 nan 8.360 nan 0.000 0.446 227 V N 5.279 125.220 119.914 0.045 0.000 2.284 227 V HA 0.130 4.254 4.120 0.006 0.000 0.274 227 V C 0.066 176.172 176.094 0.020 0.000 1.023 227 V CA -0.752 61.567 62.300 0.030 0.000 0.808 227 V CB 1.178 33.008 31.823 0.011 0.000 1.035 227 V HN 0.386 nan 8.190 nan 0.000 0.445 228 V N 2.262 122.203 119.914 0.046 0.000 2.472 228 V HA 1.030 5.154 4.120 0.006 0.000 0.290 228 V C 0.123 176.233 176.094 0.026 0.000 1.037 228 V CA -0.495 61.828 62.300 0.037 0.000 0.908 228 V CB 1.333 33.225 31.823 0.116 0.000 0.985 228 V HN 0.889 nan 8.190 nan 0.000 0.454 229 A N 3.616 126.436 122.820 0.001 0.000 2.572 229 A HA 0.913 5.237 4.320 0.006 0.000 0.295 229 A C -0.273 177.312 177.584 0.001 0.000 1.072 229 A CA -0.108 51.926 52.037 -0.004 0.000 0.691 229 A CB 2.090 21.071 19.000 -0.031 0.000 1.291 229 A HN 1.989 nan 8.150 nan 0.000 0.404 230 S N 0.676 116.392 115.700 0.027 0.000 2.524 230 S HA 0.543 5.016 4.470 0.006 0.000 0.227 230 S C 0.088 174.744 174.600 0.092 0.000 1.304 230 S CA 0.155 58.404 58.200 0.082 0.000 1.185 230 S CB 0.214 63.551 63.200 0.228 0.000 1.104 230 S HN 1.803 nan 8.310 nan 0.000 0.475 231 T N 0.375 114.906 114.554 -0.040 0.000 2.680 231 T HA 0.198 4.552 4.350 0.006 0.000 0.314 231 T C 1.164 175.832 174.700 -0.052 0.000 1.045 231 T CA -0.170 61.808 62.100 -0.203 0.000 1.025 231 T CB -0.318 68.286 68.868 -0.439 0.000 1.000 231 T HN 0.804 nan 8.240 nan 0.000 0.535 232 F N -0.636 119.362 119.950 0.080 0.000 2.546 232 F HA 0.156 4.686 4.527 0.005 0.000 0.298 232 F C 1.481 177.339 175.800 0.097 0.000 1.120 232 F CA 0.201 58.258 58.000 0.095 0.000 1.456 232 F CB -1.631 37.389 39.000 0.034 0.000 1.088 232 F HN 0.412 nan 8.300 nan 0.000 0.572 233 D N 0.389 120.900 120.400 0.186 0.000 2.149 233 D HA -0.124 4.520 4.640 0.006 0.000 0.198 233 D C 0.949 177.308 176.300 0.098 0.000 0.990 233 D CA 1.230 55.338 54.000 0.181 0.000 0.839 233 D CB -0.221 40.584 40.800 0.007 0.000 0.948 233 D HN 0.322 nan 8.370 nan 0.000 0.460 234 E N 1.283 121.509 120.200 0.044 0.000 2.366 234 E HA 0.177 4.531 4.350 0.006 0.000 0.266 234 E C -2.054 174.409 176.600 -0.229 0.000 1.051 234 E CA -2.020 54.307 56.400 -0.121 0.000 0.884 234 E CB 0.010 29.579 29.700 -0.218 0.000 1.006 234 E HN 0.174 nan 8.360 nan 0.000 0.417 235 P HA 0.008 nan 4.420 nan 0.000 0.272 235 P C 0.225 177.302 177.300 -0.372 0.000 1.230 235 P CA -0.010 62.975 63.100 -0.191 0.000 0.788 235 P CB 0.683 32.310 31.700 -0.122 0.000 0.949 236 A N 2.200 124.956 122.820 -0.107 0.000 1.986 236 A HA -0.192 4.132 4.320 0.006 0.000 0.220 236 A C 2.250 179.758 177.584 -0.127 0.000 1.171 236 A CA 2.229 54.266 52.037 -0.000 0.000 0.640 236 A CB -1.697 17.331 19.000 0.046 0.000 0.811 236 A HN 0.606 nan 8.150 nan 0.000 0.451 237 S N -0.465 115.152 115.700 -0.139 0.000 2.359 237 S HA -0.246 4.227 4.470 0.006 0.000 0.223 237 S C 2.047 176.557 174.600 -0.150 0.000 1.039 237 S CA 1.535 59.662 58.200 -0.123 0.000 1.042 237 S CB -0.402 62.744 63.200 -0.091 0.000 0.915 237 S HN 0.689 nan 8.310 nan 0.000 0.439 238 R N 0.411 120.781 120.500 -0.216 0.000 2.073 238 R HA -0.137 4.207 4.340 0.006 0.000 0.234 238 R C 2.361 178.568 176.300 -0.155 0.000 1.134 238 R CA 1.532 57.512 56.100 -0.199 0.000 0.952 238 R CB -0.357 29.793 30.300 -0.251 0.000 0.850 238 R HN 0.491 nan 8.270 nan 0.000 0.433 239 H N -0.280 118.742 119.070 -0.080 0.000 2.321 239 H HA -0.144 4.415 4.556 0.004 0.000 0.295 239 H C 2.207 177.448 175.328 -0.144 0.000 1.102 239 H CA 1.907 57.896 56.048 -0.099 0.000 1.266 239 H CB -0.637 29.061 29.762 -0.106 0.000 1.363 239 H HN 0.097 nan 8.280 nan 0.000 0.492 240 V N 1.259 121.107 119.914 -0.109 0.000 2.307 240 V HA -0.208 3.916 4.120 0.006 0.000 0.245 240 V C 2.691 178.727 176.094 -0.097 0.000 1.045 240 V CA 1.523 63.667 62.300 -0.260 0.000 1.024 240 V CB -0.508 31.047 31.823 -0.447 0.000 0.651 240 V HN 0.299 nan 8.190 nan 0.000 0.449 241 Q N 0.135 119.896 119.800 -0.065 0.000 2.029 241 Q HA -0.216 4.128 4.340 0.006 0.000 0.209 241 Q C 2.417 178.436 176.000 0.032 0.000 0.999 241 Q CA 2.387 58.182 55.803 -0.013 0.000 0.857 241 Q CB -0.674 28.051 28.738 -0.022 0.000 0.926 241 Q HN 0.578 nan 8.270 nan 0.000 0.415 242 V N 0.907 120.845 119.914 0.039 0.000 2.255 242 V HA -0.292 3.831 4.120 0.006 0.000 0.247 242 V C 2.453 178.619 176.094 0.120 0.000 1.051 242 V CA 2.027 64.382 62.300 0.091 0.000 1.018 242 V CB -1.284 30.587 31.823 0.080 0.000 0.641 242 V HN 0.408 nan 8.190 nan 0.000 0.445 243 A N -0.835 122.043 122.820 0.097 0.000 1.902 243 A HA -0.139 4.185 4.320 0.006 0.000 0.217 243 A C 1.507 179.243 177.584 0.254 0.000 1.181 243 A CA 1.126 53.253 52.037 0.150 0.000 0.623 243 A CB -0.347 18.650 19.000 -0.005 0.000 0.818 243 A HN 0.583 nan 8.150 nan 0.000 0.443 247 I N 1.394 122.004 120.570 0.065 0.000 2.286 247 I HA -0.045 4.129 4.170 0.006 0.000 0.245 247 I C 2.259 178.283 176.117 -0.156 0.000 1.104 247 I CA 2.072 63.323 61.300 -0.083 0.000 1.397 247 I CB -0.087 37.856 38.000 -0.094 0.000 1.072 247 I HN 0.283 nan 8.210 nan 0.000 0.417 248 E N 0.680 120.808 120.200 -0.119 0.000 2.106 248 E HA -0.265 4.089 4.350 0.006 0.000 0.192 248 E C 2.133 178.636 176.600 -0.161 0.000 0.984 248 E CA 0.999 57.297 56.400 -0.170 0.000 0.806 248 E CB -0.383 29.242 29.700 -0.125 0.000 0.750 248 E HN 0.555 nan 8.360 nan 0.000 0.458 249 K N 0.897 121.215 120.400 -0.137 0.000 2.032 249 K HA -0.142 4.182 4.320 0.006 0.000 0.209 249 K C 2.110 178.666 176.600 -0.074 0.000 1.048 249 K CA 1.376 57.588 56.287 -0.126 0.000 0.927 249 K CB -0.091 32.309 32.500 -0.167 0.000 0.712 249 K HN 0.055 nan 8.250 nan 0.000 0.441 250 A N 1.666 124.443 122.820 -0.070 0.000 1.865 250 A HA -0.214 4.110 4.320 0.006 0.000 0.217 250 A C 1.931 179.506 177.584 -0.015 0.000 1.191 250 A CA 1.955 53.973 52.037 -0.032 0.000 0.623 250 A CB -0.516 18.451 19.000 -0.054 0.000 0.826 250 A HN 0.352 nan 8.150 nan 0.000 0.444 251 K N -0.947 119.366 120.400 -0.146 0.000 2.089 251 K HA -0.195 4.129 4.320 0.006 0.000 0.210 251 K C 2.268 178.887 176.600 0.031 0.000 1.048 251 K CA 1.481 57.612 56.287 -0.260 0.000 0.926 251 K CB -0.242 31.718 32.500 -0.900 0.000 0.714 251 K HN 0.242 nan 8.250 nan 0.000 0.448 252 R N 0.955 121.424 120.500 -0.051 0.000 2.081 252 R HA -0.047 4.297 4.340 0.006 0.000 0.235 252 R C 2.389 178.699 176.300 0.017 0.000 1.131 252 R CA 1.123 57.205 56.100 -0.030 0.000 0.960 252 R CB -0.837 29.438 30.300 -0.042 0.000 0.856 252 R HN 0.270 nan 8.270 nan 0.000 0.436 253 L N 0.359 121.635 121.223 0.088 0.000 2.046 253 L HA -0.130 4.214 4.340 0.006 0.000 0.208 253 L C 2.408 179.356 176.870 0.130 0.000 1.077 253 L CA 0.892 55.831 54.840 0.166 0.000 0.747 253 L CB -0.591 41.557 42.059 0.150 0.000 0.896 253 L HN -0.078 nan 8.230 nan 0.000 0.432 254 V N -0.292 119.692 119.914 0.117 0.000 2.469 254 V HA -0.281 3.843 4.120 0.006 0.000 0.251 254 V C 2.346 178.456 176.094 0.027 0.000 1.064 254 V CA 1.696 64.047 62.300 0.084 0.000 1.066 254 V CB -0.564 31.340 31.823 0.135 0.000 0.667 254 V HN 0.453 nan 8.190 nan 0.000 0.461 255 E N -0.688 119.527 120.200 0.026 0.000 2.153 255 E HA -0.184 4.169 4.350 0.006 0.000 0.194 255 E C 1.455 177.957 176.600 -0.163 0.000 0.988 255 E CA 0.772 57.117 56.400 -0.093 0.000 0.811 255 E CB -0.018 29.584 29.700 -0.164 0.000 0.746 255 E HN 0.672 nan 8.360 nan 0.000 0.466 256 H N 0.762 119.856 119.070 0.040 0.000 2.708 256 H HA 0.121 4.681 4.556 0.006 0.000 0.309 256 H C -0.190 175.147 175.328 0.014 0.000 1.084 256 H CA 0.266 56.331 56.048 0.028 0.000 1.165 256 H CB -0.220 29.569 29.762 0.045 0.000 1.388 256 H HN 0.093 nan 8.280 nan 0.000 0.553 257 K N 0.844 121.284 120.400 0.066 0.000 3.156 257 K HA -0.183 4.141 4.320 0.006 0.000 0.266 257 K C -0.089 176.534 176.600 0.037 0.000 0.966 257 K CA 0.595 56.898 56.287 0.026 0.000 0.719 257 K CB -0.708 31.804 32.500 0.020 0.000 1.333 257 K HN 0.249 nan 8.250 nan 0.000 0.468 258 K N 1.070 121.502 120.400 0.053 0.000 2.156 258 K HA 0.286 4.610 4.320 0.006 0.000 0.250 258 K C -0.307 176.303 176.600 0.018 0.000 0.955 258 K CA -0.704 55.611 56.287 0.047 0.000 0.855 258 K CB 1.248 33.802 32.500 0.090 0.000 1.101 258 K HN 0.033 nan 8.250 nan 0.000 0.434 259 D N 1.955 122.356 120.400 0.001 0.000 2.373 259 D HA 0.276 4.920 4.640 0.006 0.000 0.227 259 D C -0.478 175.816 176.300 -0.010 0.000 1.091 259 D CA -0.258 53.730 54.000 -0.020 0.000 0.840 259 D CB 1.445 42.218 40.800 -0.046 0.000 1.060 259 D HN 0.046 nan 8.370 nan 0.000 0.502 260 V N 2.723 122.635 119.914 -0.004 0.000 2.919 260 V HA 0.556 4.680 4.120 0.006 0.000 0.316 260 V C 0.069 176.159 176.094 -0.007 0.000 1.077 260 V CA -0.890 61.415 62.300 0.008 0.000 0.977 260 V CB 2.834 34.674 31.823 0.028 0.000 1.039 260 V HN 0.357 nan 8.190 nan 0.000 0.441 261 I N 3.588 124.161 120.570 0.006 0.000 2.497 261 I HA 0.447 4.621 4.170 0.006 0.000 0.284 261 I C -0.833 175.299 176.117 0.025 0.000 1.060 261 I CA -0.067 61.236 61.300 0.005 0.000 1.071 261 I CB 1.849 39.854 38.000 0.007 0.000 1.216 261 I HN 0.504 nan 8.210 nan 0.000 0.442 262 I N 6.472 127.057 120.570 0.026 0.000 2.321 262 I HA 0.385 4.559 4.170 0.006 0.000 0.291 262 I C -0.259 175.903 176.117 0.075 0.000 0.998 262 I CA -0.649 60.683 61.300 0.055 0.000 1.227 262 I CB 1.503 39.535 38.000 0.053 0.000 1.368 262 I HN 0.276 nan 8.210 nan 0.000 0.466 263 L N 7.160 128.429 121.223 0.077 0.000 2.283 263 L HA 0.383 4.726 4.340 0.006 0.000 0.281 263 L C -0.621 176.298 176.870 0.080 0.000 1.033 263 L CA -0.573 54.311 54.840 0.073 0.000 0.848 263 L CB 1.224 43.315 42.059 0.055 0.000 1.226 263 L HN 0.446 nan 8.230 nan 0.000 0.429 264 L N 3.124 124.403 121.223 0.094 0.000 2.265 264 L HA 0.438 4.782 4.340 0.006 0.000 0.289 264 L C -0.471 176.413 176.870 0.022 0.000 1.033 264 L CA 0.009 54.896 54.840 0.080 0.000 0.814 264 L CB 1.299 43.440 42.059 0.136 0.000 1.203 264 L HN 0.350 nan 8.230 nan 0.000 0.423 265 D N 2.660 123.062 120.400 0.005 0.000 2.277 265 D HA 0.426 5.070 4.640 0.006 0.000 0.249 265 D C -0.068 176.208 176.300 -0.040 0.000 1.134 265 D CA 0.689 54.680 54.000 -0.016 0.000 0.863 265 D CB 0.769 41.562 40.800 -0.011 0.000 1.143 265 D HN 0.676 nan 8.370 nan 0.000 0.458 266 S N 1.994 117.665 115.700 -0.048 0.000 3.727 266 S HA -0.207 4.267 4.470 0.006 0.000 0.444 266 S C 1.080 175.627 174.600 -0.088 0.000 0.867 266 S CA 0.149 58.314 58.200 -0.059 0.000 1.324 266 S CB -1.250 61.918 63.200 -0.053 0.000 0.890 266 S HN 0.666 nan 8.310 nan 0.000 0.599 267 I N 1.721 122.219 120.570 -0.120 0.000 2.361 267 I HA -0.210 3.964 4.170 0.006 0.000 0.251 267 I C 2.398 178.458 176.117 -0.095 0.000 1.133 267 I CA 2.121 63.306 61.300 -0.191 0.000 1.413 267 I CB -0.205 37.557 38.000 -0.397 0.000 1.073 267 I HN 0.815 nan 8.210 nan 0.000 0.424 268 T N -1.517 113.027 114.554 -0.015 0.000 2.915 268 T HA -0.126 4.228 4.350 0.006 0.000 0.269 268 T C 2.041 176.767 174.700 0.043 0.000 1.071 268 T CA 0.461 62.614 62.100 0.087 0.000 1.132 268 T CB -0.372 68.546 68.868 0.083 0.000 0.878 268 T HN 0.275 nan 8.240 nan 0.000 0.479 269 R N 0.607 121.097 120.500 -0.016 0.000 2.081 269 R HA 0.095 4.439 4.340 0.006 0.000 0.235 269 R C 2.374 178.644 176.300 -0.050 0.000 1.131 269 R CA 0.835 56.907 56.100 -0.048 0.000 0.960 269 R CB -1.274 28.962 30.300 -0.107 0.000 0.856 269 R HN 0.382 nan 8.270 nan 0.000 0.436 270 L N 0.825 122.016 121.223 -0.054 0.000 2.083 270 L HA -0.045 4.298 4.340 0.006 0.000 0.209 270 L C 2.247 179.232 176.870 0.192 0.000 1.083 270 L CA 1.788 56.622 54.840 -0.010 0.000 0.752 270 L CB -0.695 41.303 42.059 -0.101 0.000 0.899 270 L HN 0.144 nan 8.230 nan 0.000 0.433 271 A N -0.485 122.445 122.820 0.183 0.000 1.902 271 A HA -0.214 4.110 4.320 0.006 0.000 0.217 271 A C 2.386 180.076 177.584 0.177 0.000 1.181 271 A CA 1.730 53.901 52.037 0.223 0.000 0.623 271 A CB -0.480 18.637 19.000 0.195 0.000 0.818 271 A HN 0.490 nan 8.150 nan 0.000 0.443 272 R N -0.496 120.069 120.500 0.109 0.000 2.075 272 R HA -0.015 4.328 4.340 0.006 0.000 0.232 272 R C 2.488 178.839 176.300 0.086 0.000 1.126 272 R CA 1.108 57.255 56.100 0.080 0.000 0.963 272 R CB -0.502 29.826 30.300 0.046 0.000 0.858 272 R HN 0.489 nan 8.270 nan 0.000 0.435 273 A N 0.685 123.549 122.820 0.073 0.000 1.908 273 A HA -0.194 4.130 4.320 0.006 0.000 0.218 273 A C 1.833 179.420 177.584 0.004 0.000 1.181 273 A CA 1.228 53.289 52.037 0.040 0.000 0.627 273 A CB -0.695 18.314 19.000 0.014 0.000 0.818 273 A HN 0.297 nan 8.150 nan 0.000 0.445 274 Y N -0.074 120.246 120.300 0.034 0.000 2.181 274 Y HA -0.213 4.340 4.550 0.005 0.000 0.288 274 Y C 2.527 178.448 175.900 0.035 0.000 1.146 274 Y CA 1.742 59.864 58.100 0.037 0.000 1.164 274 Y CB -0.502 37.983 38.460 0.040 0.000 0.982 274 Y HN 0.430 nan 8.280 nan 0.000 0.515 275 N N -0.355 118.463 118.700 0.196 0.000 2.036 275 N HA -0.210 4.534 4.740 0.006 0.000 0.195 275 N C 1.972 177.532 175.510 0.083 0.000 1.037 275 N CA 2.406 55.526 53.050 0.117 0.000 0.855 275 N CB -0.563 37.973 38.487 0.082 0.000 1.033 275 N HN 0.463 nan 8.380 nan 0.000 0.423 276 T N -2.435 112.159 114.554 0.066 0.000 2.788 276 T HA -0.064 4.290 4.350 0.006 0.000 0.268 276 T C 2.039 176.762 174.700 0.039 0.000 1.044 276 T CA 1.344 63.470 62.100 0.043 0.000 1.139 276 T CB -0.869 68.020 68.868 0.034 0.000 0.867 276 T HN -0.020 nan 8.240 nan 0.000 0.454 277 V N 1.221 121.158 119.914 0.039 0.000 2.626 277 V HA 0.060 4.184 4.120 0.006 0.000 0.252 277 V C 1.460 177.590 176.094 0.059 0.000 1.067 277 V CA 0.578 62.896 62.300 0.030 0.000 1.081 277 V CB -0.276 31.543 31.823 -0.007 0.000 0.686 277 V HN 0.434 nan 8.190 nan 0.000 0.468 278 V N 2.984 122.950 119.914 0.088 0.000 2.637 278 V HA 0.138 4.262 4.120 0.006 0.000 0.296 278 V C -1.702 174.424 176.094 0.054 0.000 1.046 278 V CA -1.253 61.099 62.300 0.087 0.000 1.066 278 V CB 0.752 32.635 31.823 0.100 0.000 0.968 278 V HN 0.402 nan 8.190 nan 0.000 0.483 279 P HA 0.176 nan 4.420 nan 0.000 0.267 279 P C -0.373 176.942 177.300 0.024 0.000 1.209 279 P CA -0.107 63.010 63.100 0.029 0.000 0.763 279 P CB 0.629 32.343 31.700 0.024 0.000 0.816 280 A N 3.707 126.539 122.820 0.021 0.000 2.548 280 A HA 0.126 4.449 4.320 0.006 0.000 0.247 280 A C 1.269 178.860 177.584 0.012 0.000 1.067 280 A CA 0.244 52.291 52.037 0.017 0.000 0.757 280 A CB -0.365 18.643 19.000 0.014 0.000 0.996 280 A HN 0.529 nan 8.150 nan 0.000 0.504 281 S N 1.591 117.297 115.700 0.010 0.000 2.540 281 S HA 0.434 4.908 4.470 0.006 0.000 0.218 281 S C 1.237 175.840 174.600 0.004 0.000 0.977 281 S CA 0.625 58.828 58.200 0.005 0.000 0.918 281 S CB -0.409 62.792 63.200 0.002 0.000 0.806 281 S HN 2.077 nan 8.310 nan 0.000 0.496 282 G N 2.621 111.425 108.800 0.006 0.000 2.525 282 G HA2 -0.309 3.655 3.960 0.006 0.000 0.248 282 G HA3 -0.309 3.655 3.960 0.006 0.000 0.248 282 G C -0.505 174.397 174.900 0.004 0.000 1.238 282 G CA -0.227 44.876 45.100 0.005 0.000 0.926 282 G HN 0.364 nan 8.290 nan 0.000 0.574 283 K N -1.609 118.792 120.400 0.002 0.000 3.264 283 K HA -0.065 4.259 4.320 0.006 0.000 0.267 283 K C 0.572 177.173 176.600 0.001 0.000 0.886 283 K CA 0.752 57.040 56.287 0.001 0.000 0.665 283 K CB -1.913 30.587 32.500 -0.000 0.000 1.447 283 K HN 1.209 nan 8.250 nan 0.000 0.464 284 V N 1.616 121.532 119.914 0.003 0.000 2.509 284 V HA -0.105 4.019 4.120 0.006 0.000 0.297 284 V C 1.535 177.630 176.094 0.001 0.000 1.014 284 V CA 0.263 62.565 62.300 0.003 0.000 1.127 284 V CB -0.013 31.813 31.823 0.005 0.000 0.925 284 V HN 0.340 nan 8.190 nan 0.000 0.480 285 L N 3.945 125.167 121.223 -0.002 0.000 2.416 285 L HA 0.172 4.516 4.340 0.006 0.000 0.212 285 L C 1.144 178.012 176.870 -0.003 0.000 1.200 285 L CA -0.085 54.752 54.840 -0.005 0.000 0.841 285 L CB 0.220 42.272 42.059 -0.012 0.000 1.299 285 L HN 0.605 nan 8.230 nan 0.000 0.538 286 T N 0.213 114.764 114.554 -0.004 0.000 2.930 286 T HA 0.261 4.615 4.350 0.006 0.000 0.306 286 T C 0.743 175.443 174.700 0.000 0.000 1.045 286 T CA 0.659 62.758 62.100 -0.001 0.000 1.134 286 T CB 0.714 69.582 68.868 0.000 0.000 0.961 286 T HN 0.934 nan 8.240 nan 0.000 0.545 287 G N 1.693 110.495 108.800 0.004 0.000 2.147 287 G HA2 0.015 3.979 3.960 0.006 0.000 0.244 287 G HA3 0.015 3.979 3.960 0.006 0.000 0.244 287 G C 0.929 175.833 174.900 0.006 0.000 1.005 287 G CA 0.172 45.275 45.100 0.005 0.000 0.713 287 G HN 1.885 nan 8.290 nan 0.000 0.515 288 G N -2.461 106.342 108.800 0.005 0.000 2.198 288 G HA2 0.010 3.974 3.960 0.006 0.000 0.260 288 G HA3 0.010 3.974 3.960 0.006 0.000 0.260 288 G C 0.317 175.222 174.900 0.008 0.000 1.025 288 G CA 0.634 45.738 45.100 0.007 0.000 0.769 288 G HN 1.674 nan 8.290 nan 0.000 0.507 289 V N 0.759 120.675 119.914 0.004 0.000 2.394 289 V HA 0.427 4.551 4.120 0.006 0.000 0.282 289 V C 0.626 176.721 176.094 0.002 0.000 1.031 289 V CA -0.783 61.519 62.300 0.003 0.000 0.881 289 V CB 1.670 33.487 31.823 -0.010 0.000 0.982 289 V HN 0.389 nan 8.190 nan 0.000 0.451 290 D N 3.607 124.013 120.400 0.010 0.000 2.378 290 D HA 0.253 4.897 4.640 0.006 0.000 0.238 290 D C 1.042 177.345 176.300 0.004 0.000 1.180 290 D CA 0.600 54.606 54.000 0.011 0.000 0.895 290 D CB 1.789 42.602 40.800 0.021 0.000 1.192 290 D HN 0.556 nan 8.370 nan 0.000 0.438 291 A N 2.809 125.631 122.820 0.003 0.000 1.929 291 A HA -0.148 4.176 4.320 0.006 0.000 0.216 291 A C 1.562 179.150 177.584 0.006 0.000 1.176 291 A CA 1.013 53.049 52.037 -0.001 0.000 0.628 291 A CB -0.284 18.715 19.000 -0.001 0.000 0.816 291 A HN 0.619 nan 8.150 nan 0.000 0.444 292 N N -0.026 118.681 118.700 0.013 0.000 2.336 292 N HA 0.217 4.961 4.740 0.006 0.000 0.189 292 N C 1.272 176.810 175.510 0.047 0.000 1.113 292 N CA 0.810 53.874 53.050 0.023 0.000 0.858 292 N CB -0.113 38.374 38.487 -0.000 0.000 0.970 292 N HN 0.413 nan 8.380 nan 0.000 0.471 293 A N 0.162 123.004 122.820 0.038 0.000 2.119 293 A HA 0.094 4.418 4.320 0.006 0.000 0.217 293 A C 1.551 179.145 177.584 0.017 0.000 1.153 293 A CA 0.638 52.708 52.037 0.055 0.000 0.692 293 A CB -0.315 18.721 19.000 0.060 0.000 0.799 293 A HN 0.231 nan 8.150 nan 0.000 0.458 294 L N -1.317 119.899 121.223 -0.012 0.000 2.667 294 L HA 0.092 4.436 4.340 0.006 0.000 0.232 294 L C 2.064 178.904 176.870 -0.051 0.000 1.138 294 L CA 0.001 54.795 54.840 -0.077 0.000 0.921 294 L CB -0.402 41.574 42.059 -0.139 0.000 1.180 294 L HN 0.553 nan 8.230 nan 0.000 0.487 295 H N 1.473 120.495 119.070 -0.081 0.000 2.284 295 H HA -0.050 4.510 4.556 0.006 0.000 0.304 295 H C 1.968 177.248 175.328 -0.080 0.000 1.069 295 H CA 1.337 57.353 56.048 -0.054 0.000 1.327 295 H CB 0.409 30.154 29.762 -0.028 0.000 1.387 295 H HN 0.200 nan 8.280 nan 0.000 0.498 296 R N 0.019 120.486 120.500 -0.056 0.000 2.094 296 R HA -0.113 4.231 4.340 0.006 0.000 0.239 296 R C -0.404 175.673 176.300 -0.372 0.000 1.137 296 R CA 1.569 57.534 56.100 -0.225 0.000 0.943 296 R CB -1.970 28.105 30.300 -0.374 0.000 0.850 296 R HN 0.454 nan 8.270 nan 0.000 0.433 297 P HA -0.109 nan 4.420 nan 0.000 0.217 297 P C 1.239 178.693 177.300 0.256 0.000 1.150 297 P CA 1.202 64.191 63.100 -0.184 0.000 0.832 297 P CB -0.095 31.573 31.700 -0.053 0.000 0.787 298 K N -0.153 120.350 120.400 0.172 0.000 2.147 298 K HA -0.141 4.183 4.320 0.006 0.000 0.205 298 K C 2.343 179.042 176.600 0.164 0.000 1.049 298 K CA 0.982 57.425 56.287 0.260 0.000 0.936 298 K CB -0.131 32.388 32.500 0.032 0.000 0.722 298 K HN -0.146 nan 8.250 nan 0.000 0.446 299 R N -0.301 120.201 120.500 0.003 0.000 2.115 299 R HA -0.097 4.247 4.340 0.006 0.000 0.226 299 R C 2.101 178.450 176.300 0.082 0.000 1.100 299 R CA 1.047 57.128 56.100 -0.032 0.000 0.980 299 R CB -0.178 30.040 30.300 -0.138 0.000 0.875 299 R HN 0.272 nan 8.270 nan 0.000 0.445 300 F N 0.044 119.999 119.950 0.008 0.000 2.163 300 F HA -0.165 4.368 4.527 0.010 0.000 0.297 300 F C 1.803 177.665 175.800 0.103 0.000 1.094 300 F CA 1.139 59.168 58.000 0.049 0.000 1.290 300 F CB -0.313 38.730 39.000 0.072 0.000 1.017 300 F HN -0.049 nan 8.300 nan 0.000 0.483 301 F N 1.203 121.286 119.950 0.221 0.000 2.128 301 F HA 0.149 4.681 4.527 0.008 0.000 0.295 301 F C 2.418 178.199 175.800 -0.032 0.000 1.100 301 F CA 1.495 59.525 58.000 0.049 0.000 1.260 301 F CB -1.170 37.819 39.000 -0.018 0.000 1.009 301 F HN -0.036 nan 8.300 nan 0.000 0.476 302 G N -0.560 108.259 108.800 0.031 0.000 2.653 302 G HA2 -0.060 3.904 3.960 0.006 0.000 0.212 302 G HA3 -0.060 3.904 3.960 0.006 0.000 0.212 302 G C 1.680 176.514 174.900 -0.110 0.000 1.138 302 G CA 0.656 45.708 45.100 -0.081 0.000 0.782 302 G HN 0.570 nan 8.290 nan 0.000 0.535 303 A N 0.695 123.432 122.820 -0.139 0.000 1.897 303 A HA 0.545 4.869 4.320 0.006 0.000 0.215 303 A C 1.892 179.448 177.584 -0.046 0.000 1.181 303 A CA 1.077 53.058 52.037 -0.093 0.000 0.620 303 A CB -0.535 18.325 19.000 -0.234 0.000 0.821 303 A HN 0.869 nan 8.150 nan 0.000 0.443 304 A N 0.408 123.113 122.820 -0.191 0.000 2.531 304 A HA 0.476 4.800 4.320 0.006 0.000 0.236 304 A C 0.657 178.150 177.584 -0.150 0.000 1.062 304 A CA 0.618 52.552 52.037 -0.171 0.000 0.760 304 A CB -0.090 18.746 19.000 -0.274 0.000 0.995 304 A HN 0.833 nan 8.150 nan 0.000 0.501 305 R N 0.561 120.987 120.500 -0.124 0.000 2.855 305 R HA 0.481 4.825 4.340 0.006 0.000 0.274 305 R C -1.498 174.714 176.300 -0.147 0.000 0.997 305 R CA -0.995 55.018 56.100 -0.146 0.000 0.856 305 R CB 0.674 30.878 30.300 -0.160 0.000 1.378 305 R HN 0.534 nan 8.270 nan 0.000 0.462 306 N N -0.065 118.543 118.700 -0.154 0.000 2.354 306 N HA 0.420 5.164 4.740 0.006 0.000 0.287 306 N C -1.492 173.922 175.510 -0.160 0.000 1.016 306 N CA -0.576 52.391 53.050 -0.138 0.000 0.871 306 N CB 2.318 40.743 38.487 -0.103 0.000 1.299 306 N HN 0.485 nan 8.380 nan 0.000 0.482 307 V N 2.856 122.674 119.914 -0.160 0.000 2.539 307 V HA 0.269 4.393 4.120 0.006 0.000 0.292 307 V C 1.359 177.381 176.094 -0.121 0.000 1.045 307 V CA -0.556 61.642 62.300 -0.170 0.000 0.945 307 V CB 1.625 33.327 31.823 -0.202 0.000 0.993 307 V HN 0.799 nan 8.190 nan 0.000 0.464 308 E N 1.642 121.775 120.200 -0.112 0.000 2.502 308 E HA -0.032 4.322 4.350 0.006 0.000 0.194 308 E C 0.727 177.285 176.600 -0.070 0.000 1.062 308 E CA 0.507 56.857 56.400 -0.082 0.000 0.867 308 E CB 0.447 30.100 29.700 -0.078 0.000 0.888 308 E HN 0.816 nan 8.360 nan 0.000 0.510 309 E N -0.471 119.681 120.200 -0.079 0.000 2.562 309 E HA 0.301 4.655 4.350 0.006 0.000 0.214 309 E C -0.063 176.505 176.600 -0.054 0.000 0.979 309 E CA 0.361 56.723 56.400 -0.062 0.000 1.002 309 E CB 1.851 31.511 29.700 -0.066 0.000 1.048 309 E HN 0.270 nan 8.360 nan 0.000 0.488 310 G N -0.645 108.118 108.800 -0.063 0.000 2.334 310 G HA2 0.387 4.351 3.960 0.006 0.000 0.566 310 G HA3 0.387 4.351 3.960 0.006 0.000 0.566 310 G C 0.202 175.067 174.900 -0.058 0.000 1.413 310 G CA -0.370 44.701 45.100 -0.048 0.000 0.993 310 G HN 0.649 nan 8.290 nan 0.000 0.642 311 G N -0.858 107.917 108.800 -0.042 0.000 2.907 311 G HA2 0.444 4.408 3.960 0.006 0.000 0.242 311 G HA3 0.444 4.408 3.960 0.006 0.000 0.242 311 G C 0.446 175.306 174.900 -0.068 0.000 1.448 311 G CA 1.137 46.213 45.100 -0.040 0.000 0.911 311 G HN 3.021 nan 8.290 nan 0.000 0.553 312 S N -1.895 113.769 115.700 -0.060 0.000 2.611 312 S HA 0.652 5.126 4.470 0.006 0.000 0.270 312 S C -1.543 173.028 174.600 -0.049 0.000 1.131 312 S CA -0.064 58.089 58.200 -0.080 0.000 0.826 312 S CB 1.847 64.997 63.200 -0.083 0.000 1.095 312 S HN 2.279 nan 8.310 nan 0.000 0.461 313 L N 1.434 122.626 121.223 -0.053 0.000 2.381 313 L HA 0.831 5.174 4.340 0.006 0.000 0.274 313 L C -0.908 175.921 176.870 -0.068 0.000 0.988 313 L CA 0.281 55.103 54.840 -0.029 0.000 0.824 313 L CB 1.808 43.889 42.059 0.035 0.000 1.263 313 L HN 0.970 nan 8.230 nan 0.000 0.410 314 T N 6.351 120.866 114.554 -0.064 0.000 2.824 314 T HA 0.674 5.027 4.350 0.006 0.000 0.282 314 T C -0.414 174.250 174.700 -0.061 0.000 0.993 314 T CA -0.185 61.870 62.100 -0.076 0.000 0.967 314 T CB 1.098 69.931 68.868 -0.057 0.000 0.960 314 T HN 0.427 nan 8.240 nan 0.000 0.441 315 I N 4.044 124.564 120.570 -0.083 0.000 2.436 315 I HA 0.463 4.637 4.170 0.006 0.000 0.289 315 I C -0.853 175.327 176.117 0.106 0.000 1.010 315 I CA -0.986 60.317 61.300 0.004 0.000 1.098 315 I CB 1.720 39.710 38.000 -0.016 0.000 1.266 315 I HN 0.359 nan 8.210 nan 0.000 0.434 316 I N 5.462 126.113 120.570 0.135 0.000 2.410 316 I HA 0.631 4.805 4.170 0.006 0.000 0.286 316 I C 0.137 176.334 176.117 0.133 0.000 1.009 316 I CA -0.301 61.086 61.300 0.146 0.000 1.111 316 I CB 1.363 39.413 38.000 0.083 0.000 1.262 316 I HN 0.612 nan 8.210 nan 0.000 0.443 317 A N 4.453 127.343 122.820 0.116 0.000 2.430 317 A HA 0.865 5.189 4.320 0.006 0.000 0.300 317 A C -0.087 177.464 177.584 -0.056 0.000 1.124 317 A CA -0.545 51.493 52.037 0.002 0.000 0.766 317 A CB 1.653 20.596 19.000 -0.096 0.000 1.328 317 A HN 0.668 nan 8.150 nan 0.000 0.424 318 T N -0.655 113.859 114.554 -0.066 0.000 2.799 318 T HA 0.707 5.061 4.350 0.006 0.000 0.286 318 T C -0.017 174.636 174.700 -0.078 0.000 0.973 318 T CA 0.149 62.212 62.100 -0.062 0.000 1.035 318 T CB 1.133 69.978 68.868 -0.040 0.000 0.932 318 T HN 1.621 nan 8.240 nan 0.000 0.469 319 A N 3.272 126.053 122.820 -0.066 0.000 2.294 319 A HA 0.801 5.125 4.320 0.006 0.000 0.330 319 A C -0.819 176.744 177.584 -0.036 0.000 1.133 319 A CA -0.955 51.068 52.037 -0.023 0.000 0.836 319 A CB 1.036 20.064 19.000 0.046 0.000 1.190 319 A HN 0.818 nan 8.150 nan 0.000 0.492 320 L N 2.152 123.371 121.223 -0.006 0.000 2.325 320 L HA 0.677 5.021 4.340 0.006 0.000 0.281 320 L C -0.401 176.452 176.870 -0.030 0.000 1.004 320 L CA -0.191 54.636 54.840 -0.022 0.000 0.823 320 L CB 1.070 43.127 42.059 -0.004 0.000 1.236 320 L HN 0.654 nan 8.230 nan 0.000 0.415 321 I N 0.074 120.604 120.570 -0.067 0.000 3.002 321 I HA 0.623 4.797 4.170 0.006 0.000 0.310 321 I C -0.640 175.452 176.117 -0.043 0.000 1.087 321 I CA -1.063 60.191 61.300 -0.077 0.000 1.017 321 I CB 1.842 39.731 38.000 -0.185 0.000 1.226 321 I HN 0.565 nan 8.210 nan 0.000 0.443 322 D N 2.820 123.202 120.400 -0.029 0.000 3.082 322 D HA -0.189 4.454 4.640 0.006 0.000 0.234 322 D C 0.291 176.586 176.300 -0.009 0.000 1.159 322 D CA 1.402 55.393 54.000 -0.015 0.000 0.875 322 D CB -0.686 40.104 40.800 -0.016 0.000 0.946 322 D HN 1.095 nan 8.370 nan 0.000 0.411 323 T N -0.244 114.308 114.554 -0.004 0.000 3.332 323 T HA 0.535 4.889 4.350 0.006 0.000 0.304 323 T C 1.535 176.235 174.700 -0.001 0.000 0.971 323 T CA 0.562 62.660 62.100 -0.003 0.000 0.954 323 T CB 0.430 69.297 68.868 -0.003 0.000 1.175 323 T HN 1.269 nan 8.240 nan 0.000 0.519 324 G N 1.192 109.992 108.800 0.001 0.000 2.253 324 G HA2 -0.263 3.701 3.960 0.006 0.000 0.251 324 G HA3 -0.263 3.701 3.960 0.006 0.000 0.251 324 G C 0.200 175.102 174.900 0.004 0.000 0.998 324 G CA 0.304 45.406 45.100 0.002 0.000 0.621 324 G HN 1.165 nan 8.290 nan 0.000 0.524 325 S N 0.152 115.855 115.700 0.006 0.000 2.549 325 S HA 0.692 5.166 4.470 0.006 0.000 0.297 325 S C 0.622 175.230 174.600 0.013 0.000 1.115 325 S CA -0.261 57.944 58.200 0.008 0.000 1.059 325 S CB 1.100 64.305 63.200 0.008 0.000 1.046 325 S HN 0.439 nan 8.310 nan 0.000 0.506 329 E N 1.946 122.193 120.200 0.079 0.000 2.058 329 E HA -0.090 4.264 4.350 0.006 0.000 0.194 329 E C 2.409 179.087 176.600 0.130 0.000 0.997 329 E CA 1.006 57.484 56.400 0.130 0.000 0.801 329 E CB -0.482 29.272 29.700 0.089 0.000 0.746 329 E HN 0.189 nan 8.360 nan 0.000 0.450 330 V N 2.104 122.047 119.914 0.049 0.000 2.287 330 V HA -0.250 3.874 4.120 0.006 0.000 0.248 330 V C 2.525 178.579 176.094 -0.067 0.000 1.053 330 V CA 1.763 64.057 62.300 -0.010 0.000 1.027 330 V CB -0.549 31.257 31.823 -0.029 0.000 0.646 330 V HN 0.201 nan 8.190 nan 0.000 0.447 331 I N -0.932 119.603 120.570 -0.059 0.000 2.361 331 I HA -0.257 3.917 4.170 0.006 0.000 0.251 331 I C 2.461 178.529 176.117 -0.082 0.000 1.133 331 I CA 1.843 63.041 61.300 -0.170 0.000 1.413 331 I CB -0.555 37.418 38.000 -0.045 0.000 1.073 331 I HN 0.420 nan 8.210 nan 0.000 0.424 332 Y N 2.330 122.614 120.300 -0.027 0.000 2.181 332 Y HA -0.224 4.330 4.550 0.005 0.000 0.288 332 Y C 2.441 178.361 175.900 0.033 0.000 1.146 332 Y CA 1.573 59.698 58.100 0.042 0.000 1.164 332 Y CB -0.234 38.257 38.460 0.051 0.000 0.982 332 Y HN 0.083 nan 8.280 nan 0.000 0.515 333 E N 0.153 120.171 120.200 -0.303 0.000 2.152 333 E HA -0.165 4.189 4.350 0.006 0.000 0.192 333 E C 2.023 178.465 176.600 -0.263 0.000 0.983 333 E CA 1.179 57.355 56.400 -0.373 0.000 0.818 333 E CB -0.128 29.470 29.700 -0.170 0.000 0.758 333 E HN 0.542 nan 8.360 nan 0.000 0.467 334 E N -0.157 119.874 120.200 -0.282 0.000 2.150 334 E HA -0.065 4.289 4.350 0.006 0.000 0.193 334 E C 1.556 177.985 176.600 -0.284 0.000 0.985 334 E CA 0.854 57.056 56.400 -0.330 0.000 0.814 334 E CB -0.161 29.238 29.700 -0.501 0.000 0.752 334 E HN 0.245 nan 8.360 nan 0.000 0.466 335 F N -0.248 119.652 119.950 -0.084 0.000 2.446 335 F HA 0.148 4.678 4.527 0.005 0.000 0.292 335 F C 2.196 178.003 175.800 0.012 0.000 1.096 335 F CA 0.316 58.296 58.000 -0.033 0.000 1.438 335 F CB 0.089 38.966 39.000 -0.205 0.000 1.107 335 F HN -0.069 nan 8.300 nan 0.000 0.546 336 K N 0.945 121.362 120.400 0.028 0.000 2.209 336 K HA -0.095 4.229 4.320 0.006 0.000 0.204 336 K C 1.847 178.453 176.600 0.010 0.000 1.048 336 K CA 1.324 57.584 56.287 -0.044 0.000 0.940 336 K CB -0.403 31.867 32.500 -0.384 0.000 0.729 336 K HN 0.264 nan 8.250 nan 0.000 0.451 337 G N -0.966 107.830 108.800 -0.007 0.000 3.262 337 G HA2 -0.045 3.918 3.960 0.006 0.000 0.228 337 G HA3 -0.045 3.918 3.960 0.006 0.000 0.228 337 G C 0.829 175.767 174.900 0.064 0.000 1.197 337 G CA 0.472 45.577 45.100 0.008 0.000 0.819 337 G HN 0.352 nan 8.290 nan 0.000 0.531 338 T N -1.292 113.350 114.554 0.146 0.000 3.098 338 T HA 0.331 4.685 4.350 0.006 0.000 0.256 338 T C 1.446 176.236 174.700 0.151 0.000 0.921 338 T CA 0.696 62.898 62.100 0.169 0.000 0.916 338 T CB -0.058 68.979 68.868 0.281 0.000 1.246 338 T HN 0.278 nan 8.240 nan 0.000 0.511 339 G N 1.247 110.202 108.800 0.258 0.000 2.616 339 G HA2 0.515 4.479 3.960 0.006 0.000 0.268 339 G HA3 0.515 4.479 3.960 0.006 0.000 0.268 339 G C -0.480 174.473 174.900 0.088 0.000 1.213 339 G CA -0.452 44.761 45.100 0.188 0.000 0.926 339 G HN 0.545 nan 8.290 nan 0.000 0.523 343 L N 2.530 123.805 121.223 0.086 0.000 2.404 343 L HA 0.512 4.856 4.340 0.006 0.000 0.272 343 L C -1.560 175.324 176.870 0.023 0.000 0.980 343 L CA -0.345 54.544 54.840 0.080 0.000 0.836 343 L CB 1.244 43.328 42.059 0.042 0.000 1.238 343 L HN 0.676 nan 8.230 nan 0.000 0.408 344 H N 4.400 123.481 119.070 0.019 0.000 2.467 344 H HA 0.687 5.247 4.556 0.007 0.000 0.331 344 H C -0.797 174.539 175.328 0.014 0.000 1.120 344 H CA -0.164 55.884 56.048 -0.000 0.000 1.270 344 H CB 1.353 31.105 29.762 -0.018 0.000 1.466 344 H HN 0.440 nan 8.280 nan 0.000 0.504 345 L N 1.410 122.689 121.223 0.093 0.000 2.362 345 L HA 0.474 4.818 4.340 0.006 0.000 0.271 345 L C -0.228 176.688 176.870 0.076 0.000 1.002 345 L CA -0.850 54.041 54.840 0.085 0.000 0.818 345 L CB 2.095 44.190 42.059 0.060 0.000 1.298 345 L HN 0.517 nan 8.230 nan 0.000 0.420 346 S N 0.552 116.299 115.700 0.078 0.000 2.541 346 S HA 0.296 4.770 4.470 0.006 0.000 0.283 346 S C 0.776 175.410 174.600 0.056 0.000 1.196 346 S CA -0.674 57.560 58.200 0.058 0.000 1.062 346 S CB 1.846 65.076 63.200 0.049 0.000 1.009 346 S HN 0.604 nan 8.310 nan 0.000 0.502 347 R N 1.357 121.881 120.500 0.040 0.000 2.339 347 R HA 0.057 4.401 4.340 0.006 0.000 0.199 347 R C 0.936 177.261 176.300 0.041 0.000 1.018 347 R CA 1.020 57.144 56.100 0.040 0.000 1.036 347 R CB -0.028 30.287 30.300 0.025 0.000 0.899 347 R HN 0.512 nan 8.270 nan 0.000 0.473 348 K N -0.522 119.899 120.400 0.036 0.000 2.350 348 K HA 0.143 4.467 4.320 0.006 0.000 0.196 348 K C 1.462 178.073 176.600 0.018 0.000 1.084 348 K CA 0.251 56.552 56.287 0.023 0.000 0.967 348 K CB 0.425 32.933 32.500 0.013 0.000 0.950 348 K HN 0.166 nan 8.250 nan 0.000 0.512 349 I N 1.276 121.865 120.570 0.032 0.000 3.334 349 I HA -0.065 4.109 4.170 0.006 0.000 0.282 349 I C 1.807 177.934 176.117 0.017 0.000 1.313 349 I CA 0.387 61.697 61.300 0.018 0.000 1.396 349 I CB -0.136 37.892 38.000 0.047 0.000 1.054 349 I HN 0.072 nan 8.210 nan 0.000 0.495 350 A N 0.259 123.124 122.820 0.075 0.000 2.070 350 A HA 0.105 4.429 4.320 0.006 0.000 0.202 350 A C 2.038 179.688 177.584 0.109 0.000 1.277 350 A CA 0.012 52.164 52.037 0.191 0.000 0.872 350 A CB 0.028 19.183 19.000 0.258 0.000 0.933 350 A HN 0.264 nan 8.150 nan 0.000 0.475 351 E N 0.404 120.636 120.200 0.053 0.000 2.274 351 E HA -0.061 4.293 4.350 0.006 0.000 0.194 351 E C 1.465 178.058 176.600 -0.011 0.000 0.996 351 E CA 0.647 57.066 56.400 0.032 0.000 0.840 351 E CB 0.007 29.722 29.700 0.025 0.000 0.772 351 E HN 0.427 nan 8.360 nan 0.000 0.491 352 K N 0.028 120.397 120.400 -0.052 0.000 2.366 352 K HA 0.022 4.346 4.320 0.006 0.000 0.198 352 K C 0.278 176.773 176.600 -0.174 0.000 1.044 352 K CA 0.269 56.501 56.287 -0.092 0.000 0.973 352 K CB 0.370 32.814 32.500 -0.094 0.000 0.767 352 K HN -0.034 nan 8.250 nan 0.000 0.475 353 R N -0.895 119.438 120.500 -0.277 0.000 3.854 353 R HA -0.110 4.234 4.340 0.006 0.000 0.430 353 R C -0.712 174.852 176.300 -1.228 0.000 1.068 353 R CA 0.406 56.157 56.100 -0.582 0.000 1.104 353 R CB -2.745 27.421 30.300 -0.223 0.000 1.729 353 R HN -0.006 nan 8.270 nan 0.000 0.533 354 V N 2.685 122.076 119.914 -0.872 0.000 2.461 354 V HA 0.469 4.593 4.120 0.006 0.000 0.275 354 V C 0.241 175.938 176.094 -0.662 0.000 1.047 354 V CA 0.291 62.218 62.300 -0.621 0.000 0.955 354 V CB 0.578 32.255 31.823 -0.244 0.000 0.988 354 V HN 0.033 nan 8.190 nan 0.000 0.471 355 F N 5.185 125.154 119.950 0.032 0.000 2.576 355 F HA 0.656 5.187 4.527 0.006 0.000 0.313 355 F C -2.072 173.752 175.800 0.041 0.000 1.078 355 F CA -2.912 55.109 58.000 0.036 0.000 0.921 355 F CB 1.500 40.518 39.000 0.030 0.000 1.232 355 F HN 0.312 nan 8.300 nan 0.000 0.459 356 P HA 0.322 nan 4.420 nan 0.000 0.279 356 P C -0.776 176.677 177.300 0.255 0.000 1.239 356 P CA -0.426 62.840 63.100 0.276 0.000 0.789 356 P CB 1.390 33.189 31.700 0.165 0.000 0.933 357 A N 4.529 127.532 122.820 0.305 0.000 3.077 357 A HA 0.277 4.601 4.320 0.006 0.000 0.255 357 A C 0.704 178.381 177.584 0.154 0.000 1.728 357 A CA -0.505 51.658 52.037 0.210 0.000 1.383 357 A CB -1.421 17.725 19.000 0.243 0.000 1.097 357 A HN 0.494 nan 8.150 nan 0.000 0.634 358 I N 0.181 120.842 120.570 0.152 0.000 2.472 358 I HA 0.111 4.285 4.170 0.006 0.000 0.290 358 I C 0.133 176.341 176.117 0.151 0.000 1.016 358 I CA -0.443 60.945 61.300 0.148 0.000 1.348 358 I CB 1.168 39.269 38.000 0.170 0.000 1.417 358 I HN 0.244 nan 8.210 nan 0.000 0.521 359 D N 5.115 125.598 120.400 0.138 0.000 2.522 359 D HA 0.009 4.653 4.640 0.006 0.000 0.218 359 D C 0.759 177.146 176.300 0.144 0.000 1.149 359 D CA -0.158 53.916 54.000 0.123 0.000 0.981 359 D CB 0.186 41.040 40.800 0.090 0.000 1.041 359 D HN 0.454 nan 8.370 nan 0.000 0.518 360 Y N 2.824 123.157 120.300 0.055 0.000 2.446 360 Y HA -0.254 4.300 4.550 0.007 0.000 0.287 360 Y C 1.529 177.457 175.900 0.047 0.000 1.159 360 Y CA 1.360 59.498 58.100 0.063 0.000 1.297 360 Y CB 0.190 38.690 38.460 0.068 0.000 0.974 360 Y HN 0.285 nan 8.280 nan 0.000 0.557 361 N N -0.217 118.577 118.700 0.156 0.000 2.300 361 N HA -0.044 4.700 4.740 0.006 0.000 0.179 361 N C 1.423 176.929 175.510 -0.006 0.000 1.016 361 N CA 1.111 54.199 53.050 0.063 0.000 0.876 361 N CB -0.097 38.366 38.487 -0.040 0.000 0.979 361 N HN 0.353 nan 8.380 nan 0.000 0.432 362 R N -0.440 120.035 120.500 -0.042 0.000 2.290 362 R HA 0.285 4.629 4.340 0.006 0.000 0.197 362 R C 0.150 176.437 176.300 -0.021 0.000 0.913 362 R CA -0.039 55.988 56.100 -0.123 0.000 1.040 362 R CB 0.449 30.520 30.300 -0.381 0.000 0.992 362 R HN -0.009 nan 8.270 nan 0.000 0.500 363 S N -0.239 115.460 115.700 -0.001 0.000 2.632 363 S HA 0.636 5.109 4.470 0.006 0.000 0.267 363 S C 0.289 174.848 174.600 -0.067 0.000 1.276 363 S CA -0.022 58.180 58.200 0.003 0.000 0.998 363 S CB 1.656 64.810 63.200 -0.077 0.000 0.953 363 S HN 0.459 nan 8.310 nan 0.000 0.547 364 G N 0.390 109.164 108.800 -0.043 0.000 2.312 364 G HA2 0.364 4.328 3.960 0.006 0.000 0.347 364 G HA3 0.364 4.328 3.960 0.006 0.000 0.347 364 G C -0.668 174.228 174.900 -0.006 0.000 1.564 364 G CA -0.379 44.689 45.100 -0.052 0.000 0.981 364 G HN 0.915 nan 8.290 nan 0.000 0.678 365 T N -1.419 113.124 114.554 -0.018 0.000 2.938 365 T HA 0.848 5.202 4.350 0.006 0.000 0.285 365 T C 0.276 174.960 174.700 -0.027 0.000 1.028 365 T CA -0.767 61.329 62.100 -0.007 0.000 1.005 365 T CB 1.711 70.573 68.868 -0.009 0.000 1.157 365 T HN 0.758 nan 8.240 nan 0.000 0.550 366 R N 0.876 121.360 120.500 -0.027 0.000 2.486 366 R HA 0.537 4.881 4.340 0.006 0.000 0.286 366 R C -0.401 175.842 176.300 -0.095 0.000 0.999 366 R CA -1.109 54.956 56.100 -0.058 0.000 0.993 366 R CB 0.526 30.801 30.300 -0.042 0.000 1.084 366 R HN 0.597 nan 8.270 nan 0.000 0.487 367 K N 1.612 121.927 120.400 -0.142 0.000 3.653 367 K HA -0.226 4.098 4.320 0.006 0.000 0.275 367 K C -0.249 176.281 176.600 -0.116 0.000 0.962 367 K CA 0.704 56.883 56.287 -0.180 0.000 0.773 367 K CB -1.112 31.203 32.500 -0.308 0.000 1.463 367 K HN 0.831 nan 8.250 nan 0.000 0.450 368 E N 0.683 120.825 120.200 -0.097 0.000 2.216 368 E HA -0.135 4.218 4.350 0.006 0.000 0.192 368 E C 1.658 178.219 176.600 -0.065 0.000 0.988 368 E CA 0.748 57.106 56.400 -0.069 0.000 0.834 368 E CB 0.140 29.802 29.700 -0.064 0.000 0.772 368 E HN 0.496 nan 8.360 nan 0.000 0.479 369 E N 1.336 121.488 120.200 -0.080 0.000 2.515 369 E HA -0.169 4.185 4.350 0.006 0.000 0.201 369 E C 1.492 178.061 176.600 -0.052 0.000 1.071 369 E CA 0.718 57.078 56.400 -0.067 0.000 0.880 369 E CB -0.071 29.583 29.700 -0.077 0.000 0.828 369 E HN 0.376 nan 8.360 nan 0.000 0.540 370 L N -0.418 120.774 121.223 -0.052 0.000 2.515 370 L HA 0.195 4.539 4.340 0.006 0.000 0.223 370 L C 1.989 178.846 176.870 -0.022 0.000 1.079 370 L CA 0.078 54.898 54.840 -0.034 0.000 0.857 370 L CB -0.005 42.036 42.059 -0.031 0.000 1.050 370 L HN -0.006 nan 8.230 nan 0.000 0.476 371 L N -0.502 120.706 121.223 -0.025 0.000 2.741 371 L HA 0.290 4.634 4.340 0.006 0.000 0.237 371 L C -0.149 176.712 176.870 -0.015 0.000 1.178 371 L CA 0.208 55.039 54.840 -0.015 0.000 0.973 371 L CB 0.293 42.343 42.059 -0.013 0.000 1.255 371 L HN 0.081 nan 8.230 nan 0.000 0.498 372 T N -1.116 113.426 114.554 -0.021 0.000 2.830 372 T HA 0.251 4.604 4.350 0.006 0.000 0.322 372 T C -0.359 174.325 174.700 -0.027 0.000 1.501 372 T CA -0.626 61.459 62.100 -0.025 0.000 1.036 372 T CB 1.966 70.814 68.868 -0.034 0.000 1.379 372 T HN 0.076 nan 8.240 nan 0.000 0.493 373 T N 0.540 115.076 114.554 -0.030 0.000 2.910 373 T HA 0.307 4.661 4.350 0.006 0.000 0.293 373 T C 1.284 175.964 174.700 -0.033 0.000 1.015 373 T CA -0.541 61.544 62.100 -0.024 0.000 1.094 373 T CB 1.307 70.166 68.868 -0.015 0.000 0.968 373 T HN 0.522 nan 8.240 nan 0.000 0.521 374 Q N 1.134 120.923 119.800 -0.019 0.000 2.197 374 Q HA -0.250 4.094 4.340 0.006 0.000 0.211 374 Q C 1.717 177.708 176.000 -0.016 0.000 0.993 374 Q CA 2.324 58.120 55.803 -0.012 0.000 0.883 374 Q CB -0.468 28.271 28.738 0.002 0.000 0.916 374 Q HN 0.898 nan 8.270 nan 0.000 0.418 375 E N 0.088 120.272 120.200 -0.028 0.000 2.028 375 E HA -0.168 4.186 4.350 0.006 0.000 0.191 375 E C 1.878 178.356 176.600 -0.202 0.000 0.988 375 E CA 1.405 57.775 56.400 -0.049 0.000 0.799 375 E CB -0.356 29.344 29.700 -0.001 0.000 0.755 375 E HN 0.535 nan 8.360 nan 0.000 0.447 376 E N 0.601 120.654 120.200 -0.245 0.000 2.110 376 E HA -0.193 4.161 4.350 0.006 0.000 0.193 376 E C 1.972 178.474 176.600 -0.164 0.000 0.988 376 E CA 0.638 56.845 56.400 -0.321 0.000 0.804 376 E CB -0.043 29.532 29.700 -0.208 0.000 0.745 376 E HN 0.193 nan 8.360 nan 0.000 0.458 377 L N 0.862 122.037 121.223 -0.079 0.000 1.944 377 L HA -0.281 4.063 4.340 0.006 0.000 0.218 377 L C 2.872 179.780 176.870 0.063 0.000 1.075 377 L CA 2.114 56.946 54.840 -0.014 0.000 0.767 377 L CB -0.720 41.329 42.059 -0.018 0.000 0.890 377 L HN 0.316 nan 8.230 nan 0.000 0.434 378 Q N 0.637 120.488 119.800 0.084 0.000 2.436 378 Q HA -0.119 4.225 4.340 0.006 0.000 0.209 378 Q C 1.075 177.162 176.000 0.145 0.000 0.965 378 Q CA 0.429 56.359 55.803 0.212 0.000 0.910 378 Q CB -0.196 28.657 28.738 0.192 0.000 0.980 378 Q HN 0.436 nan 8.270 nan 0.000 0.491 382 I N 2.054 122.579 120.570 -0.075 0.000 2.142 382 I HA -0.342 3.832 4.170 0.006 0.000 0.240 382 I C 2.404 178.454 176.117 -0.112 0.000 1.078 382 I CA 1.746 62.911 61.300 -0.224 0.000 1.343 382 I CB -0.661 37.283 38.000 -0.092 0.000 1.046 382 I HN 0.063 nan 8.210 nan 0.000 0.405 383 L N 0.544 121.779 121.223 0.020 0.000 2.137 383 L HA -0.305 4.039 4.340 0.006 0.000 0.213 383 L C 2.702 179.595 176.870 0.038 0.000 1.085 383 L CA 1.444 56.307 54.840 0.038 0.000 0.760 383 L CB -0.230 41.879 42.059 0.083 0.000 0.893 383 L HN 0.200 nan 8.230 nan 0.000 0.434 384 R N 0.231 120.830 120.500 0.164 0.000 2.055 384 R HA -0.158 4.186 4.340 0.006 0.000 0.228 384 R C 2.222 178.567 176.300 0.074 0.000 1.143 384 R CA 1.761 58.035 56.100 0.290 0.000 0.945 384 R CB -0.326 30.295 30.300 0.535 0.000 0.841 384 R HN 0.161 nan 8.270 nan 0.000 0.429 385 K N -0.228 120.035 120.400 -0.229 0.000 2.052 385 K HA -0.202 4.122 4.320 0.006 0.000 0.215 385 K C 1.935 178.435 176.600 -0.167 0.000 1.053 385 K CA 2.071 58.151 56.287 -0.345 0.000 0.934 385 K CB -0.404 31.710 32.500 -0.643 0.000 0.717 385 K HN 0.115 nan 8.250 nan 0.000 0.450 386 I N 0.812 121.285 120.570 -0.161 0.000 2.361 386 I HA -0.243 3.931 4.170 0.006 0.000 0.251 386 I C 1.953 177.959 176.117 -0.186 0.000 1.133 386 I CA 1.197 62.407 61.300 -0.149 0.000 1.413 386 I CB -0.175 37.761 38.000 -0.106 0.000 1.073 386 I HN 0.207 nan 8.210 nan 0.000 0.424 387 I N -1.047 119.438 120.570 -0.141 0.000 2.867 387 I HA -0.152 4.022 4.170 0.006 0.000 0.265 387 I C 2.455 178.544 176.117 -0.047 0.000 1.162 387 I CA 0.775 61.967 61.300 -0.181 0.000 1.471 387 I CB -1.305 36.579 38.000 -0.193 0.000 1.123 387 I HN 0.339 nan 8.210 nan 0.000 0.440 388 H N 2.499 121.545 119.070 -0.041 0.000 2.325 388 H HA -0.113 4.447 4.556 0.007 0.000 0.293 388 H C -1.231 174.080 175.328 -0.029 0.000 1.106 388 H CA 1.532 57.584 56.048 0.007 0.000 1.247 388 H CB -1.343 28.439 29.762 0.034 0.000 1.359 388 H HN 0.169 nan 8.280 nan 0.000 0.488 392 E N -0.210 119.981 120.200 -0.014 0.000 2.008 392 E HA -0.047 4.306 4.350 0.006 0.000 0.191 392 E C 2.251 178.863 176.600 0.019 0.000 0.986 392 E CA 1.458 57.862 56.400 0.007 0.000 0.807 392 E CB -0.303 29.403 29.700 0.011 0.000 0.766 392 E HN 0.353 nan 8.360 nan 0.000 0.450 393 I N 2.673 123.249 120.570 0.010 0.000 2.202 393 I HA -0.219 3.954 4.170 0.006 0.000 0.242 393 I C 2.145 178.273 176.117 0.020 0.000 1.091 393 I CA 1.561 62.867 61.300 0.010 0.000 1.368 393 I CB -0.416 37.581 38.000 -0.005 0.000 1.058 393 I HN -0.009 nan 8.210 nan 0.000 0.410 394 D N 1.314 121.721 120.400 0.013 0.000 2.137 394 D HA -0.156 4.488 4.640 0.006 0.000 0.189 394 D C 1.476 177.805 176.300 0.048 0.000 0.998 394 D CA 1.530 55.544 54.000 0.024 0.000 0.839 394 D CB -0.738 40.056 40.800 -0.009 0.000 0.962 394 D HN 0.339 nan 8.370 nan 0.000 0.446 398 F N 3.086 123.015 119.950 -0.034 0.000 2.021 398 F HA -0.347 4.183 4.527 0.006 0.000 0.297 398 F C 2.301 178.072 175.800 -0.047 0.000 1.152 398 F CA 2.399 60.375 58.000 -0.040 0.000 1.201 398 F CB -0.383 38.587 39.000 -0.049 0.000 0.951 398 F HN 0.171 nan 8.300 nan 0.000 0.504 399 L N 0.995 122.392 121.223 0.290 0.000 2.011 399 L HA -0.303 4.041 4.340 0.006 0.000 0.225 399 L C 2.155 179.004 176.870 -0.034 0.000 1.084 399 L CA 2.463 57.362 54.840 0.098 0.000 0.791 399 L CB -1.146 40.947 42.059 0.056 0.000 0.898 399 L HN 0.442 nan 8.230 nan 0.000 0.440 400 I N -0.513 120.055 120.570 -0.004 0.000 2.058 400 I HA -0.321 3.853 4.170 0.006 0.000 0.235 400 I C 2.272 178.358 176.117 -0.052 0.000 1.053 400 I CA 1.849 63.145 61.300 -0.008 0.000 1.313 400 I CB -0.856 37.152 38.000 0.012 0.000 1.039 400 I HN 0.388 nan 8.210 nan 0.000 0.396 401 N N 1.016 119.668 118.700 -0.080 0.000 2.430 401 N HA -0.152 4.592 4.740 0.006 0.000 0.186 401 N C 1.553 176.977 175.510 -0.144 0.000 1.032 401 N CA 0.992 53.984 53.050 -0.096 0.000 0.893 401 N CB -0.066 38.363 38.487 -0.096 0.000 0.957 401 N HN 0.231 nan 8.380 nan 0.000 0.442 402 K N 0.140 120.408 120.400 -0.220 0.000 2.439 402 K HA 0.038 4.361 4.320 0.006 0.000 0.197 402 K C 1.079 177.609 176.600 -0.116 0.000 1.041 402 K CA 0.538 56.678 56.287 -0.245 0.000 0.970 402 K CB 0.302 32.560 32.500 -0.404 0.000 0.773 402 K HN 0.365 nan 8.250 nan 0.000 0.479 403 L N -1.480 119.701 121.223 -0.071 0.000 3.217 403 L HA 0.320 4.664 4.340 0.006 0.000 0.288 403 L C 0.830 177.694 176.870 -0.010 0.000 1.202 403 L CA -0.380 54.447 54.840 -0.021 0.000 1.027 403 L CB 0.131 42.194 42.059 0.007 0.000 1.427 403 L HN -0.201 nan 8.230 nan 0.000 0.600 407 K N 0.615 121.035 120.400 0.034 0.000 2.149 407 K HA 0.404 4.728 4.320 0.006 0.000 0.245 407 K C 1.369 178.012 176.600 0.072 0.000 1.024 407 K CA 0.424 56.737 56.287 0.042 0.000 0.899 407 K CB 0.280 32.803 32.500 0.038 0.000 1.038 407 K HN 0.680 nan 8.250 nan 0.000 0.496 408 T N 0.968 115.566 114.554 0.073 0.000 2.643 408 T HA -0.210 4.144 4.350 0.006 0.000 0.264 408 T C 1.685 176.478 174.700 0.155 0.000 1.045 408 T CA 1.740 63.897 62.100 0.094 0.000 1.155 408 T CB -0.463 68.448 68.868 0.071 0.000 0.863 408 T HN 0.734 nan 8.240 nan 0.000 0.420 409 N N 0.919 119.722 118.700 0.172 0.000 2.120 409 N HA -0.187 4.557 4.740 0.006 0.000 0.188 409 N C 1.191 176.903 175.510 0.337 0.000 1.024 409 N CA 1.542 54.767 53.050 0.291 0.000 0.852 409 N CB -0.117 38.522 38.487 0.254 0.000 1.003 409 N HN 0.245 nan 8.380 nan 0.000 0.424 410 D N 0.913 121.434 120.400 0.202 0.000 2.092 410 D HA -0.196 4.448 4.640 0.006 0.000 0.193 410 D C 1.508 177.910 176.300 0.171 0.000 0.994 410 D CA 1.258 55.349 54.000 0.152 0.000 0.828 410 D CB -0.902 39.935 40.800 0.061 0.000 0.963 410 D HN 0.442 nan 8.370 nan 0.000 0.450 411 D N -0.279 120.208 120.400 0.145 0.000 2.157 411 D HA -0.244 4.400 4.640 0.006 0.000 0.191 411 D C 1.901 178.319 176.300 0.196 0.000 1.004 411 D CA 0.965 55.044 54.000 0.132 0.000 0.854 411 D CB -0.397 40.471 40.800 0.112 0.000 0.936 411 D HN 0.139 nan 8.370 nan 0.000 0.446 412 F N 0.308 120.309 119.950 0.084 0.000 2.025 412 F HA -0.155 4.376 4.527 0.007 0.000 0.297 412 F C 2.068 177.899 175.800 0.052 0.000 1.132 412 F CA 1.483 59.513 58.000 0.051 0.000 1.191 412 F CB -1.368 37.652 39.000 0.033 0.000 0.963 412 F HN 0.015 nan 8.300 nan 0.000 0.481 413 F N 1.203 120.893 119.950 -0.432 0.000 2.063 413 F HA -0.252 4.279 4.527 0.006 0.000 0.298 413 F C 1.919 177.548 175.800 -0.285 0.000 1.105 413 F CA 2.051 59.753 58.000 -0.497 0.000 1.215 413 F CB -0.996 37.855 39.000 -0.248 0.000 0.972 413 F HN 0.199 nan 8.300 nan 0.000 0.483 414 E N 0.000 120.241 120.200 0.068 0.000 2.725 414 E HA 0.000 4.354 4.350 0.006 0.000 0.291 414 E CA 0.000 56.418 56.400 0.030 0.000 0.976 414 E CB 0.000 29.721 29.700 0.035 0.000 0.812 414 E HN 0.000 nan 8.360 nan 0.000 0.440