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 3o78_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGSSRRKWN KTGHAVRAIG RLSSLENVYI MADKQKNGIK ANFKIRHNVE DATA SEQUENCE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS FQSVLSKDPN EKRDHMVLLE DATA SEQUENCE FVTAAGITLX XXXXXXXXXX XGGTGSKGEE LFTGVVPILV ELDGDVNGHK DATA SEQUENCE FSVSGEGEGD ATYGKLTLKL ICTTGKLPVP WPTLVTTLXX XLKCFARYPD DATA SEQUENCE HMKQHDFFKS AMPEGYVQER TIFFKDDGNY KTRAEVKFEG DTLVNRIELK DATA SEQUENCE GIGFKEDGNI LGHKLEYNTR DQLTEEQIAE FKEAFSLFDK DGDGTITTKE DATA SEQUENCE LGTVMRSLGQ NPTEAELQDM INEVDADGNG TIDFPEFLTM MARKMKDTDS DATA SEQUENCE EEEIREAFRV FDKDGNGYIS AAELRHVMTN LGEKLTDEEV DEMIREADID DATA SEQUENCE GDGQVNYEEF VQMMTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 P HA 0.643 nan 4.420 nan 0.000 0.278 2 P C 0.246 177.544 177.300 -0.003 0.000 1.238 2 P CA 0.635 63.732 63.100 -0.005 0.000 0.794 2 P CB 1.309 33.007 31.700 -0.003 0.000 0.955 3 G N -0.144 108.658 108.800 0.003 0.000 2.335 3 G HA2 0.142 4.113 3.960 0.018 0.000 0.592 3 G HA3 0.142 4.113 3.960 0.018 0.000 0.592 3 G C -0.633 174.277 174.900 0.017 0.000 1.442 3 G CA -0.568 44.538 45.100 0.010 0.000 0.976 3 G HN 0.574 nan 8.290 nan 0.000 0.652 4 S N -0.775 114.941 115.700 0.026 0.000 2.558 4 S HA 0.339 4.819 4.470 0.018 0.000 0.287 4 S C 1.952 176.586 174.600 0.056 0.000 1.321 4 S CA 1.067 59.289 58.200 0.038 0.000 1.048 4 S CB 0.781 64.004 63.200 0.039 0.000 0.844 4 S HN 2.165 nan 8.310 nan 0.000 0.512 5 S N 3.428 119.175 115.700 0.079 0.000 2.607 5 S HA 0.065 4.545 4.470 0.018 0.000 0.224 5 S C 1.614 176.367 174.600 0.255 0.000 0.969 5 S CA 0.519 58.799 58.200 0.133 0.000 0.927 5 S CB -0.135 63.144 63.200 0.132 0.000 0.772 5 S HN 0.777 nan 8.310 nan 0.000 0.533 6 R N 0.730 121.327 120.500 0.161 0.000 2.087 6 R HA 0.279 4.629 4.340 0.018 0.000 0.216 6 R C 2.462 178.844 176.300 0.135 0.000 1.114 6 R CA 0.704 56.891 56.100 0.145 0.000 1.002 6 R CB -0.304 30.027 30.300 0.053 0.000 0.903 6 R HN 0.337 nan 8.270 nan 0.000 0.445 7 R N 1.229 121.778 120.500 0.081 0.000 2.117 7 R HA -0.095 4.256 4.340 0.018 0.000 0.243 7 R C 1.469 177.789 176.300 0.033 0.000 1.143 7 R CA 1.898 58.025 56.100 0.046 0.000 0.968 7 R CB -0.110 30.210 30.300 0.033 0.000 0.863 7 R HN 0.179 nan 8.270 nan 0.000 0.444 8 K N -1.593 118.835 120.400 0.046 0.000 2.116 8 K HA -0.091 4.240 4.320 0.018 0.000 0.203 8 K C 2.010 178.592 176.600 -0.029 0.000 1.052 8 K CA 1.328 57.605 56.287 -0.016 0.000 0.952 8 K CB -0.248 32.220 32.500 -0.052 0.000 0.729 8 K HN 0.172 nan 8.250 nan 0.000 0.446 9 W N 2.427 123.683 121.300 -0.073 0.000 2.332 9 W HA -0.161 4.509 4.660 0.018 0.000 0.321 9 W C 2.108 178.539 176.519 -0.146 0.000 1.219 9 W CA 1.079 58.374 57.345 -0.084 0.000 1.277 9 W CB -0.453 28.966 29.460 -0.067 0.000 1.161 9 W HN 0.115 nan 8.180 nan 0.000 0.476 10 N N 0.554 119.308 118.700 0.089 0.000 2.069 10 N HA -0.218 4.533 4.740 0.018 0.000 0.191 10 N C 1.687 176.876 175.510 -0.534 0.000 1.031 10 N CA 2.006 54.892 53.050 -0.273 0.000 0.852 10 N CB -0.774 37.559 38.487 -0.256 0.000 1.018 10 N HN 0.310 nan 8.380 nan 0.000 0.423 11 K N 0.572 120.821 120.400 -0.252 0.000 2.211 11 K HA -0.061 4.270 4.320 0.018 0.000 0.204 11 K C 1.663 178.221 176.600 -0.070 0.000 1.047 11 K CA 1.412 57.623 56.287 -0.127 0.000 0.935 11 K CB -0.139 32.340 32.500 -0.036 0.000 0.728 11 K HN -0.054 nan 8.250 nan 0.000 0.452 12 T N 0.025 114.528 114.554 -0.086 0.000 2.851 12 T HA 0.009 4.370 4.350 0.018 0.000 0.262 12 T C 1.321 176.010 174.700 -0.019 0.000 1.043 12 T CA 1.253 63.315 62.100 -0.063 0.000 1.140 12 T CB -0.044 68.749 68.868 -0.124 0.000 0.872 12 T HN 0.513 nan 8.240 nan 0.000 0.446 13 G N -0.609 108.181 108.800 -0.017 0.000 3.562 13 G HA2 0.189 4.160 3.960 0.018 0.000 0.279 13 G HA3 0.189 4.160 3.960 0.018 0.000 0.279 13 G C 0.427 175.417 174.900 0.150 0.000 1.314 13 G CA -0.160 44.974 45.100 0.056 0.000 1.189 13 G HN 0.588 nan 8.290 nan 0.000 0.562 14 H N -1.349 117.743 119.070 0.037 0.000 2.824 14 H HA 0.198 4.765 4.556 0.018 0.000 0.238 14 H C 2.449 177.787 175.328 0.016 0.000 0.931 14 H CA 0.370 56.434 56.048 0.027 0.000 1.090 14 H CB 0.912 30.690 29.762 0.026 0.000 1.433 14 H HN 0.390 nan 8.280 nan 0.000 0.437 15 A N 0.787 123.692 122.820 0.142 0.000 2.072 15 A HA 0.020 4.351 4.320 0.018 0.000 0.216 15 A C 2.110 179.723 177.584 0.047 0.000 1.156 15 A CA 0.523 52.602 52.037 0.071 0.000 0.701 15 A CB -0.263 18.763 19.000 0.044 0.000 0.816 15 A HN 0.127 nan 8.150 nan 0.000 0.458 16 V N 0.063 120.008 119.914 0.051 0.000 2.273 16 V HA -0.216 3.915 4.120 0.018 0.000 0.242 16 V C 2.519 178.639 176.094 0.043 0.000 1.035 16 V CA 1.997 64.319 62.300 0.037 0.000 1.013 16 V CB -0.814 31.028 31.823 0.032 0.000 0.652 16 V HN 0.527 nan 8.190 nan 0.000 0.452 17 R N 0.619 121.158 120.500 0.064 0.000 2.133 17 R HA -0.262 4.089 4.340 0.018 0.000 0.245 17 R C 2.397 178.716 176.300 0.032 0.000 1.137 17 R CA 1.863 57.995 56.100 0.053 0.000 0.947 17 R CB -0.897 29.447 30.300 0.072 0.000 0.865 17 R HN 0.539 nan 8.270 nan 0.000 0.437 18 A N 1.064 123.905 122.820 0.035 0.000 1.986 18 A HA -0.171 4.160 4.320 0.018 0.000 0.220 18 A C 2.135 179.725 177.584 0.011 0.000 1.171 18 A CA 1.378 53.425 52.037 0.018 0.000 0.640 18 A CB -0.510 18.504 19.000 0.023 0.000 0.811 18 A HN 0.222 nan 8.150 nan 0.000 0.451 19 I N -0.808 119.770 120.570 0.014 0.000 2.546 19 I HA -0.131 4.050 4.170 0.018 0.000 0.255 19 I C 2.408 178.527 176.117 0.003 0.000 1.163 19 I CA 1.356 62.659 61.300 0.005 0.000 1.457 19 I CB -0.869 37.133 38.000 0.005 0.000 1.092 19 I HN 0.430 nan 8.210 nan 0.000 0.434 20 G N -0.070 108.734 108.800 0.008 0.000 2.777 20 G HA2 -0.090 3.881 3.960 0.018 0.000 0.211 20 G HA3 -0.090 3.881 3.960 0.018 0.000 0.211 20 G C 1.822 176.723 174.900 0.002 0.000 1.149 20 G CA -0.132 44.971 45.100 0.006 0.000 0.785 20 G HN 0.253 nan 8.290 nan 0.000 0.536 21 R N -0.761 119.739 120.500 0.001 0.000 2.140 21 R HA 0.310 4.661 4.340 0.018 0.000 0.213 21 R C 2.174 178.468 176.300 -0.009 0.000 1.059 21 R CA 0.096 56.193 56.100 -0.005 0.000 1.000 21 R CB -0.072 30.224 30.300 -0.007 0.000 0.910 21 R HN 0.291 nan 8.270 nan 0.000 0.455 22 L N -0.290 120.927 121.223 -0.009 0.000 2.270 22 L HA -0.001 4.349 4.340 0.018 0.000 0.210 22 L C 1.859 178.720 176.870 -0.015 0.000 1.104 22 L CA 0.833 55.664 54.840 -0.014 0.000 0.804 22 L CB 0.118 42.168 42.059 -0.015 0.000 0.937 22 L HN 0.060 nan 8.230 nan 0.000 0.450 23 S N -1.253 114.440 115.700 -0.011 0.000 2.489 23 S HA 0.001 4.482 4.470 0.018 0.000 0.228 23 S C 1.092 175.688 174.600 -0.006 0.000 0.995 23 S CA 0.200 58.394 58.200 -0.011 0.000 0.934 23 S CB 0.065 63.260 63.200 -0.008 0.000 0.771 23 S HN 0.202 nan 8.310 nan 0.000 0.522 24 S N 2.655 118.352 115.700 -0.005 0.000 3.530 24 S HA 0.284 4.765 4.470 0.018 0.000 0.279 24 S C -0.072 174.530 174.600 0.003 0.000 1.280 24 S CA -0.115 58.084 58.200 -0.002 0.000 0.946 24 S CB -0.364 62.833 63.200 -0.005 0.000 1.501 24 S HN 0.350 nan 8.310 nan 0.000 0.498 25 L N 3.183 124.417 121.223 0.018 0.000 2.385 25 L HA 0.195 4.546 4.340 0.018 0.000 0.281 25 L C 1.533 178.425 176.870 0.036 0.000 1.106 25 L CA -0.117 54.750 54.840 0.046 0.000 0.856 25 L CB 0.487 42.600 42.059 0.091 0.000 1.186 25 L HN 0.578 nan 8.230 nan 0.000 0.453 26 E N 2.095 122.294 120.200 -0.002 0.000 2.086 26 E HA -0.040 4.321 4.350 0.018 0.000 0.190 26 E C 0.319 176.881 176.600 -0.064 0.000 0.975 26 E CA 0.421 56.803 56.400 -0.030 0.000 0.813 26 E CB 0.270 29.943 29.700 -0.044 0.000 0.768 26 E HN 0.694 nan 8.360 nan 0.000 0.457 27 N N 0.225 118.849 118.700 -0.127 0.000 2.326 27 N HA 0.097 4.847 4.740 0.018 0.000 0.239 27 N C -0.929 174.433 175.510 -0.246 0.000 1.301 27 N CA -0.238 52.645 53.050 -0.279 0.000 0.909 27 N CB 1.164 39.217 38.487 -0.723 0.000 1.156 27 N HN -0.181 nan 8.380 nan 0.000 0.462 28 V N 2.207 121.924 119.914 -0.328 0.000 2.376 28 V HA 0.229 4.360 4.120 0.018 0.000 0.287 28 V C -1.173 174.777 176.094 -0.239 0.000 1.015 28 V CA -0.506 61.620 62.300 -0.289 0.000 0.834 28 V CB 0.030 31.615 31.823 -0.397 0.000 1.001 28 V HN 0.508 nan 8.190 nan 0.000 0.428 29 Y N 5.004 125.304 120.300 0.001 0.000 2.313 29 Y HA 0.586 5.148 4.550 0.020 0.000 0.332 29 Y C 0.202 176.087 175.900 -0.026 0.000 1.071 29 Y CA -0.539 57.569 58.100 0.013 0.000 1.169 29 Y CB 1.229 39.703 38.460 0.024 0.000 1.192 29 Y HN 0.452 nan 8.280 nan 0.000 0.487 30 I N 4.589 125.134 120.570 -0.041 0.000 2.354 30 I HA 0.390 4.571 4.170 0.018 0.000 0.292 30 I C -0.473 175.614 176.117 -0.049 0.000 0.989 30 I CA -0.197 61.043 61.300 -0.101 0.000 1.188 30 I CB 0.987 38.807 38.000 -0.300 0.000 1.342 30 I HN 0.539 nan 8.210 nan 0.000 0.457 31 M N 4.628 124.232 119.600 0.007 0.000 2.777 31 M HA 0.774 5.264 4.480 0.018 0.000 0.307 31 M C -0.245 176.048 176.300 -0.011 0.000 1.228 31 M CA -0.551 54.766 55.300 0.027 0.000 0.871 31 M CB 1.793 34.417 32.600 0.041 0.000 1.721 31 M HN 0.545 nan 8.290 nan 0.000 0.487 32 A N 0.023 122.847 122.820 0.007 0.000 2.279 32 A HA 0.564 4.895 4.320 0.018 0.000 0.303 32 A C -0.565 176.998 177.584 -0.035 0.000 1.108 32 A CA -0.256 51.765 52.037 -0.027 0.000 0.830 32 A CB 0.378 19.387 19.000 0.016 0.000 1.106 32 A HN 0.829 nan 8.150 nan 0.000 0.493 33 D N -0.123 120.240 120.400 -0.061 0.000 2.891 33 D HA 0.086 4.737 4.640 0.018 0.000 0.332 33 D C 1.167 177.457 176.300 -0.017 0.000 1.369 33 D CA -0.150 53.826 54.000 -0.039 0.000 0.827 33 D CB 0.045 40.805 40.800 -0.066 0.000 1.141 33 D HN 0.617 nan 8.370 nan 0.000 0.464 34 K N -0.030 120.369 120.400 -0.002 0.000 2.227 34 K HA -0.297 4.034 4.320 0.018 0.000 0.208 34 K C 1.384 177.993 176.600 0.016 0.000 1.045 34 K CA 1.570 57.865 56.287 0.013 0.000 0.931 34 K CB 0.093 32.605 32.500 0.019 0.000 0.721 34 K HN 0.029 nan 8.250 nan 0.000 0.469 35 Q N 0.268 120.075 119.800 0.012 0.000 2.291 35 Q HA -0.059 4.292 4.340 0.018 0.000 0.205 35 Q C 1.001 177.012 176.000 0.019 0.000 0.970 35 Q CA 1.285 57.097 55.803 0.015 0.000 0.876 35 Q CB 0.150 28.895 28.738 0.012 0.000 0.935 35 Q HN 0.243 nan 8.270 nan 0.000 0.455 36 K N 0.515 120.924 120.400 0.016 0.000 2.498 36 K HA 0.086 4.416 4.320 0.018 0.000 0.207 36 K C -0.302 176.321 176.600 0.040 0.000 1.033 36 K CA -0.234 56.067 56.287 0.024 0.000 1.138 36 K CB -0.316 32.192 32.500 0.013 0.000 0.860 36 K HN 0.089 nan 8.250 nan 0.000 0.490 37 N N 0.074 118.799 118.700 0.042 0.000 2.701 37 N HA -0.240 4.511 4.740 0.018 0.000 0.257 37 N C -0.203 175.376 175.510 0.115 0.000 0.969 37 N CA 1.152 54.245 53.050 0.072 0.000 0.786 37 N CB -0.695 37.840 38.487 0.080 0.000 0.917 37 N HN 0.451 nan 8.380 nan 0.000 0.541 38 G N -1.157 107.649 108.800 0.009 0.000 2.846 38 G HA2 0.705 4.676 3.960 0.018 0.000 0.299 38 G HA3 0.705 4.676 3.960 0.018 0.000 0.299 38 G C -0.962 173.704 174.900 -0.391 0.000 1.242 38 G CA -0.295 44.700 45.100 -0.175 0.000 0.800 38 G HN 0.576 nan 8.290 nan 0.000 0.538 39 I N -2.775 117.440 120.570 -0.592 0.000 3.095 39 I HA 0.849 5.030 4.170 0.018 0.000 0.310 39 I C -0.971 174.992 176.117 -0.258 0.000 1.196 39 I CA -1.178 59.847 61.300 -0.458 0.000 0.985 39 I CB 2.563 40.151 38.000 -0.686 0.000 1.250 39 I HN 0.641 nan 8.210 nan 0.000 0.446 40 K N 2.517 122.848 120.400 -0.115 0.000 2.480 40 K HA 0.989 5.320 4.320 0.018 0.000 0.258 40 K C -1.457 175.181 176.600 0.064 0.000 0.990 40 K CA -1.223 55.063 56.287 -0.002 0.000 0.857 40 K CB 2.383 34.906 32.500 0.039 0.000 1.384 40 K HN 0.939 nan 8.250 nan 0.000 0.446 41 A N 1.579 124.484 122.820 0.143 0.000 2.488 41 A HA 0.456 4.787 4.320 0.018 0.000 0.295 41 A C -1.731 176.003 177.584 0.250 0.000 1.045 41 A CA -1.031 51.131 52.037 0.208 0.000 0.703 41 A CB 0.937 20.085 19.000 0.246 0.000 1.271 41 A HN 0.777 nan 8.150 nan 0.000 0.400 42 N N 2.342 121.178 118.700 0.228 0.000 2.524 42 N HA 0.640 5.390 4.740 0.018 0.000 0.261 42 N C -1.146 174.414 175.510 0.084 0.000 0.998 42 N CA -0.127 52.966 53.050 0.073 0.000 0.915 42 N CB 1.744 40.320 38.487 0.148 0.000 1.187 42 N HN 0.634 nan 8.380 nan 0.000 0.507 43 F N -0.645 119.215 119.950 -0.150 0.000 2.650 43 F HA 0.669 5.208 4.527 0.019 0.000 0.320 43 F C -1.155 174.567 175.800 -0.130 0.000 1.091 43 F CA -1.069 56.862 58.000 -0.115 0.000 0.962 43 F CB 1.601 40.544 39.000 -0.096 0.000 1.363 43 F HN -0.080 nan 8.300 nan 0.000 0.482 44 K N 1.963 122.370 120.400 0.013 0.000 2.328 44 K HA 0.637 4.968 4.320 0.018 0.000 0.246 44 K C -1.585 175.029 176.600 0.024 0.000 0.955 44 K CA -0.862 55.384 56.287 -0.067 0.000 0.817 44 K CB 2.805 35.274 32.500 -0.052 0.000 1.208 44 K HN 0.491 nan 8.250 nan 0.000 0.432 45 I N 2.008 122.551 120.570 -0.045 0.000 2.545 45 I HA 0.321 4.502 4.170 0.018 0.000 0.292 45 I C -0.290 175.704 176.117 -0.205 0.000 1.040 45 I CA -0.773 60.449 61.300 -0.130 0.000 1.068 45 I CB 1.864 39.749 38.000 -0.191 0.000 1.251 45 I HN 0.438 nan 8.210 nan 0.000 0.424 46 R N 5.156 125.544 120.500 -0.186 0.000 2.215 46 R HA 0.352 4.702 4.340 0.018 0.000 0.337 46 R C -0.673 175.553 176.300 -0.124 0.000 1.010 46 R CA -0.690 55.341 56.100 -0.115 0.000 0.871 46 R CB 0.763 31.040 30.300 -0.037 0.000 1.134 46 R HN 0.438 nan 8.270 nan 0.000 0.477 47 H N 2.216 121.334 119.070 0.080 0.000 2.668 47 H HA 0.107 4.673 4.556 0.017 0.000 0.303 47 H C 0.005 175.374 175.328 0.069 0.000 1.074 47 H CA -0.261 55.838 56.048 0.086 0.000 1.406 47 H CB 0.769 30.604 29.762 0.123 0.000 1.442 47 H HN 0.474 nan 8.280 nan 0.000 0.482 48 N N 1.813 120.619 118.700 0.177 0.000 2.492 48 N HA 0.068 4.818 4.740 0.018 0.000 0.262 48 N C -0.216 175.362 175.510 0.113 0.000 1.202 48 N CA -0.275 52.844 53.050 0.114 0.000 0.926 48 N CB 1.103 39.644 38.487 0.089 0.000 1.078 48 N HN 0.172 nan 8.380 nan 0.000 0.454 49 V N 2.241 122.208 119.914 0.088 0.000 2.837 49 V HA 0.042 4.173 4.120 0.018 0.000 0.310 49 V C 1.379 177.510 176.094 0.063 0.000 1.059 49 V CA -0.449 61.896 62.300 0.075 0.000 1.004 49 V CB 1.724 33.587 31.823 0.065 0.000 1.045 49 V HN 0.726 nan 8.190 nan 0.000 0.465 50 E N 1.972 122.207 120.200 0.057 0.000 2.153 50 E HA -0.184 4.177 4.350 0.018 0.000 0.194 50 E C 0.714 177.339 176.600 0.043 0.000 0.988 50 E CA 1.573 58.004 56.400 0.052 0.000 0.811 50 E CB 0.000 29.730 29.700 0.049 0.000 0.746 50 E HN 0.910 nan 8.360 nan 0.000 0.466 51 D N -1.074 119.349 120.400 0.039 0.000 2.561 51 D HA 0.132 4.782 4.640 0.018 0.000 0.232 51 D C 1.102 177.421 176.300 0.032 0.000 1.198 51 D CA 0.387 54.407 54.000 0.032 0.000 0.826 51 D CB 0.294 41.111 40.800 0.028 0.000 0.992 51 D HN 0.179 nan 8.370 nan 0.000 0.490 52 G N -0.013 108.808 108.800 0.036 0.000 2.299 52 G HA2 -0.347 3.624 3.960 0.018 0.000 0.237 52 G HA3 -0.347 3.624 3.960 0.018 0.000 0.237 52 G C 0.794 175.716 174.900 0.038 0.000 1.027 52 G CA 0.353 45.474 45.100 0.034 0.000 0.619 52 G HN 0.655 nan 8.290 nan 0.000 0.513 53 S N -0.657 115.067 115.700 0.040 0.000 2.647 53 S HA 0.606 5.087 4.470 0.018 0.000 0.251 53 S C 0.170 174.802 174.600 0.053 0.000 1.320 53 S CA 0.354 58.580 58.200 0.043 0.000 0.968 53 S CB 1.452 64.677 63.200 0.043 0.000 1.005 53 S HN 1.241 nan 8.310 nan 0.000 0.576 54 V N 1.025 120.973 119.914 0.057 0.000 2.851 54 V HA 0.500 4.631 4.120 0.018 0.000 0.307 54 V C -1.045 175.101 176.094 0.087 0.000 1.129 54 V CA -0.667 61.676 62.300 0.071 0.000 0.932 54 V CB 1.802 33.656 31.823 0.052 0.000 1.024 54 V HN 0.831 nan 8.190 nan 0.000 0.426 55 Q N 4.085 123.965 119.800 0.134 0.000 2.333 55 Q HA 0.690 5.040 4.340 0.018 0.000 0.265 55 Q C -1.128 174.985 176.000 0.187 0.000 0.989 55 Q CA -0.313 55.594 55.803 0.173 0.000 0.842 55 Q CB 1.775 30.646 28.738 0.221 0.000 1.262 55 Q HN 0.844 nan 8.270 nan 0.000 0.451 56 L N 1.463 122.761 121.223 0.125 0.000 2.325 56 L HA 1.018 5.369 4.340 0.018 0.000 0.278 56 L C -1.174 175.706 176.870 0.017 0.000 1.023 56 L CA -0.798 54.071 54.840 0.049 0.000 0.811 56 L CB 1.791 43.856 42.059 0.009 0.000 1.249 56 L HN 0.716 nan 8.230 nan 0.000 0.431 57 A N 2.821 125.587 122.820 -0.089 0.000 2.293 57 A HA 0.330 4.661 4.320 0.018 0.000 0.312 57 A C -0.879 176.525 177.584 -0.300 0.000 1.309 57 A CA -0.543 51.285 52.037 -0.348 0.000 0.839 57 A CB 0.556 19.349 19.000 -0.345 0.000 1.155 57 A HN 0.778 nan 8.150 nan 0.000 0.501 58 D N 1.930 122.144 120.400 -0.310 0.000 2.338 58 D HA 0.227 4.878 4.640 0.018 0.000 0.255 58 D C -0.426 175.597 176.300 -0.461 0.000 1.237 58 D CA 0.573 54.408 54.000 -0.274 0.000 0.883 58 D CB 0.073 40.853 40.800 -0.034 0.000 1.087 58 D HN 0.575 nan 8.370 nan 0.000 0.485 59 H N 2.738 121.352 119.070 -0.760 0.000 2.489 59 H HA 0.317 4.884 4.556 0.018 0.000 0.322 59 H C -0.750 174.084 175.328 -0.823 0.000 1.091 59 H CA -0.183 55.379 56.048 -0.811 0.000 1.291 59 H CB 0.696 29.623 29.762 -1.392 0.000 1.436 59 H HN 0.343 nan 8.280 nan 0.000 0.480 60 Y N 1.732 121.990 120.300 -0.069 0.000 2.326 60 Y HA 0.254 4.815 4.550 0.018 0.000 0.329 60 Y C -0.166 175.760 175.900 0.043 0.000 0.973 60 Y CA -0.619 57.494 58.100 0.022 0.000 1.162 60 Y CB 1.530 40.035 38.460 0.076 0.000 1.147 60 Y HN 0.500 nan 8.280 nan 0.000 0.456 61 Q N 3.439 123.366 119.800 0.211 0.000 2.340 61 Q HA 0.512 4.863 4.340 0.018 0.000 0.268 61 Q C -1.608 174.481 176.000 0.149 0.000 1.031 61 Q CA -0.995 54.920 55.803 0.188 0.000 0.804 61 Q CB 1.830 30.710 28.738 0.236 0.000 1.286 61 Q HN 0.707 nan 8.270 nan 0.000 0.448 62 Q N 2.106 121.977 119.800 0.119 0.000 2.353 62 Q HA 0.535 4.886 4.340 0.018 0.000 0.268 62 Q C -1.466 174.568 176.000 0.057 0.000 1.045 62 Q CA -0.700 55.144 55.803 0.067 0.000 0.811 62 Q CB 2.042 30.821 28.738 0.069 0.000 1.305 62 Q HN 0.445 nan 8.270 nan 0.000 0.447 63 N N 0.371 119.047 118.700 -0.039 0.000 2.249 63 N HA 0.681 5.432 4.740 0.018 0.000 0.296 63 N C -1.617 173.887 175.510 -0.010 0.000 1.051 63 N CA -0.505 52.525 53.050 -0.033 0.000 0.815 63 N CB 2.163 40.490 38.487 -0.267 0.000 1.487 63 N HN 0.613 nan 8.380 nan 0.000 0.475 64 T N -1.146 113.541 114.554 0.221 0.000 2.900 64 T HA 0.607 4.968 4.350 0.018 0.000 0.303 64 T C -3.070 171.873 174.700 0.406 0.000 1.142 64 T CA -1.867 60.407 62.100 0.290 0.000 1.007 64 T CB 2.136 71.105 68.868 0.167 0.000 1.156 64 T HN 0.097 nan 8.240 nan 0.000 0.490 65 P HA 0.451 nan 4.420 nan 0.000 0.280 65 P C 0.426 177.817 177.300 0.153 0.000 1.244 65 P CA -0.565 62.665 63.100 0.217 0.000 0.784 65 P CB 0.728 32.498 31.700 0.116 0.000 0.913 66 I N 1.155 121.799 120.570 0.124 0.000 2.333 66 I HA -0.000 4.181 4.170 0.018 0.000 0.246 66 I C 1.579 177.732 176.117 0.060 0.000 1.106 66 I CA 1.082 62.433 61.300 0.086 0.000 1.411 66 I CB -0.430 37.610 38.000 0.067 0.000 1.082 66 I HN 0.448 nan 8.210 nan 0.000 0.420 67 G N -0.583 108.246 108.800 0.049 0.000 2.543 67 G HA2 0.056 4.027 3.960 0.018 0.000 0.290 67 G HA3 0.056 4.027 3.960 0.018 0.000 0.290 67 G C -0.064 174.853 174.900 0.029 0.000 1.310 67 G CA -0.244 44.876 45.100 0.032 0.000 1.025 67 G HN 0.097 nan 8.290 nan 0.000 0.502 68 D N -0.453 119.958 120.400 0.019 0.000 2.368 68 D HA 0.152 4.803 4.640 0.018 0.000 0.218 68 D C 1.564 177.868 176.300 0.007 0.000 1.112 68 D CA 0.023 54.033 54.000 0.017 0.000 0.834 68 D CB 0.465 41.274 40.800 0.015 0.000 0.953 68 D HN 0.384 nan 8.370 nan 0.000 0.505 69 G N 1.617 110.416 108.800 -0.001 0.000 2.590 69 G HA2 0.052 4.023 3.960 0.018 0.000 0.276 69 G HA3 0.052 4.023 3.960 0.018 0.000 0.276 69 G C -1.291 173.598 174.900 -0.018 0.000 1.337 69 G CA -0.423 44.669 45.100 -0.014 0.000 1.030 69 G HN 0.015 nan 8.290 nan 0.000 0.534 70 P HA 0.162 nan 4.420 nan 0.000 0.217 70 P C 0.267 177.541 177.300 -0.043 0.000 1.153 70 P CA 0.078 63.159 63.100 -0.030 0.000 0.843 70 P CB 0.078 31.758 31.700 -0.034 0.000 0.794 71 V N -1.248 118.618 119.914 -0.080 0.000 3.676 71 V HA -0.199 3.931 4.120 0.018 0.000 0.524 71 V C -0.474 175.572 176.094 -0.080 0.000 0.682 71 V CA 0.115 62.343 62.300 -0.120 0.000 2.082 71 V CB -0.548 31.226 31.823 -0.082 0.000 2.492 71 V HN -0.011 nan 8.190 nan 0.000 0.515 72 L N 5.494 126.654 121.223 -0.104 0.000 2.276 72 L HA 0.522 4.873 4.340 0.018 0.000 0.286 72 L C -0.181 176.707 176.870 0.029 0.000 1.024 72 L CA -0.313 54.484 54.840 -0.071 0.000 0.826 72 L CB 1.120 43.097 42.059 -0.136 0.000 1.211 72 L HN 0.547 nan 8.230 nan 0.000 0.422 73 L N 7.477 128.722 121.223 0.035 0.000 2.313 73 L HA 0.503 4.854 4.340 0.018 0.000 0.282 73 L C -1.850 175.060 176.870 0.066 0.000 1.092 73 L CA -1.434 53.448 54.840 0.070 0.000 0.831 73 L CB 0.523 42.611 42.059 0.049 0.000 1.159 73 L HN 0.433 nan 8.230 nan 0.000 0.442 74 P HA 0.393 nan 4.420 nan 0.000 0.287 74 P C -1.002 176.504 177.300 0.344 0.000 1.290 74 P CA -0.755 62.533 63.100 0.313 0.000 0.889 74 P CB 1.532 33.453 31.700 0.369 0.000 1.190 75 D N 0.227 120.913 120.400 0.478 0.000 2.383 75 D HA 0.191 4.842 4.640 0.018 0.000 0.248 75 D C 0.108 176.553 176.300 0.241 0.000 1.170 75 D CA -0.014 54.125 54.000 0.232 0.000 0.977 75 D CB 0.147 41.017 40.800 0.117 0.000 1.120 75 D HN 0.223 nan 8.370 nan 0.000 0.481 76 N N 1.467 120.264 118.700 0.162 0.000 2.412 76 N HA 0.090 4.841 4.740 0.018 0.000 0.258 76 N C 0.026 175.662 175.510 0.210 0.000 1.236 76 N CA 0.524 53.672 53.050 0.164 0.000 0.882 76 N CB 0.135 38.696 38.487 0.124 0.000 1.066 76 N HN 0.447 nan 8.380 nan 0.000 0.465 77 H N -0.596 118.529 119.070 0.091 0.000 2.863 77 H HA 0.368 4.934 4.556 0.017 0.000 0.274 77 H C -1.456 173.918 175.328 0.078 0.000 1.457 77 H CA -0.856 55.195 56.048 0.005 0.000 1.151 77 H CB 0.630 30.301 29.762 -0.152 0.000 1.844 77 H HN 0.487 nan 8.280 nan 0.000 0.562 78 Y N -0.250 119.951 120.300 -0.166 0.000 2.534 78 Y HA 0.657 5.218 4.550 0.018 0.000 0.345 78 Y C -1.423 174.328 175.900 -0.248 0.000 1.031 78 Y CA -1.369 56.502 58.100 -0.382 0.000 1.022 78 Y CB 1.232 39.257 38.460 -0.725 0.000 1.292 78 Y HN 0.544 nan 8.280 nan 0.000 0.459 79 L N 2.446 123.625 121.223 -0.074 0.000 2.439 79 L HA 0.680 5.031 4.340 0.018 0.000 0.259 79 L C 0.119 176.969 176.870 -0.034 0.000 1.129 79 L CA -0.890 53.875 54.840 -0.125 0.000 0.803 79 L CB 1.681 43.669 42.059 -0.119 0.000 1.161 79 L HN 0.815 nan 8.230 nan 0.000 0.462 80 S N 0.829 116.415 115.700 -0.191 0.000 2.619 80 S HA 0.653 5.133 4.470 0.018 0.000 0.280 80 S C -1.293 173.166 174.600 -0.235 0.000 1.150 80 S CA -0.437 57.715 58.200 -0.080 0.000 0.978 80 S CB 0.651 63.847 63.200 -0.005 0.000 1.041 80 S HN 0.343 nan 8.310 nan 0.000 0.485 81 F N 2.546 122.447 119.950 -0.082 0.000 2.551 81 F HA 0.598 5.135 4.527 0.018 0.000 0.316 81 F C 0.059 175.842 175.800 -0.027 0.000 1.089 81 F CA -0.412 57.549 58.000 -0.065 0.000 0.915 81 F CB 2.316 41.244 39.000 -0.120 0.000 1.186 81 F HN 0.567 nan 8.300 nan 0.000 0.456 82 Q N 2.652 122.588 119.800 0.227 0.000 2.309 82 Q HA 0.468 4.819 4.340 0.018 0.000 0.254 82 Q C -1.787 174.358 176.000 0.241 0.000 0.938 82 Q CA -0.321 55.589 55.803 0.178 0.000 0.789 82 Q CB 1.816 30.624 28.738 0.117 0.000 1.313 82 Q HN 0.662 nan 8.270 nan 0.000 0.438 83 S N 1.864 117.669 115.700 0.175 0.000 2.503 83 S HA 0.742 5.223 4.470 0.018 0.000 0.301 83 S C -1.156 173.509 174.600 0.108 0.000 1.087 83 S CA -0.529 57.758 58.200 0.145 0.000 1.042 83 S CB 1.831 65.090 63.200 0.098 0.000 1.043 83 S HN 0.438 nan 8.310 nan 0.000 0.489 84 V N 3.914 123.889 119.914 0.102 0.000 2.623 84 V HA 0.500 4.631 4.120 0.018 0.000 0.304 84 V C -1.213 174.893 176.094 0.021 0.000 1.054 84 V CA -0.590 61.755 62.300 0.075 0.000 0.882 84 V CB 1.598 33.508 31.823 0.145 0.000 1.002 84 V HN 0.661 nan 8.190 nan 0.000 0.424 85 L N 4.501 125.689 121.223 -0.058 0.000 2.334 85 L HA 0.929 5.280 4.340 0.018 0.000 0.276 85 L C 0.166 177.021 176.870 -0.025 0.000 1.014 85 L CA 0.457 55.205 54.840 -0.153 0.000 0.815 85 L CB 2.221 43.956 42.059 -0.540 0.000 1.268 85 L HN 0.947 nan 8.230 nan 0.000 0.428 86 S N 0.975 116.752 115.700 0.129 0.000 2.661 86 S HA 0.742 5.222 4.470 0.018 0.000 0.268 86 S C -1.597 173.084 174.600 0.135 0.000 1.162 86 S CA -1.167 57.148 58.200 0.191 0.000 0.817 86 S CB 1.831 65.091 63.200 0.100 0.000 1.141 86 S HN 0.275 nan 8.310 nan 0.000 0.477 87 K N 0.896 121.331 120.400 0.058 0.000 2.318 87 K HA 0.522 4.853 4.320 0.018 0.000 0.249 87 K C -1.588 175.099 176.600 0.145 0.000 0.942 87 K CA -0.539 55.752 56.287 0.006 0.000 0.808 87 K CB 1.770 34.193 32.500 -0.128 0.000 1.189 87 K HN 0.812 nan 8.250 nan 0.000 0.428 88 D N 2.531 123.134 120.400 0.339 0.000 2.316 88 D HA 0.185 4.836 4.640 0.018 0.000 0.245 88 D C -1.752 174.600 176.300 0.087 0.000 1.171 88 D CA -2.026 52.046 54.000 0.120 0.000 0.856 88 D CB 1.300 42.086 40.800 -0.023 0.000 1.090 88 D HN 0.060 nan 8.370 nan 0.000 0.476 89 P HA 0.005 nan 4.420 nan 0.000 0.229 89 P C 0.779 178.075 177.300 -0.007 0.000 1.160 89 P CA 0.639 63.753 63.100 0.023 0.000 0.777 89 P CB 0.266 31.973 31.700 0.012 0.000 0.814 90 N N -0.252 118.429 118.700 -0.032 0.000 2.080 90 N HA -0.116 4.634 4.740 0.018 0.000 0.189 90 N C 0.743 176.199 175.510 -0.090 0.000 1.036 90 N CA 0.489 53.507 53.050 -0.053 0.000 0.846 90 N CB -0.258 38.195 38.487 -0.057 0.000 1.015 90 N HN 0.071 nan 8.380 nan 0.000 0.423 91 E N 1.840 121.933 120.200 -0.179 0.000 2.480 91 E HA -0.068 4.292 4.350 0.018 0.000 0.258 91 E C 0.349 176.848 176.600 -0.168 0.000 0.984 91 E CA 0.542 56.761 56.400 -0.301 0.000 0.930 91 E CB 0.627 29.853 29.700 -0.790 0.000 0.936 91 E HN -0.037 nan 8.360 nan 0.000 0.466 92 K N 3.321 123.661 120.400 -0.100 0.000 2.352 92 K HA 0.101 4.432 4.320 0.018 0.000 0.194 92 K C 0.199 176.813 176.600 0.024 0.000 1.038 92 K CA 0.126 56.400 56.287 -0.022 0.000 1.023 92 K CB 0.325 32.812 32.500 -0.021 0.000 0.840 92 K HN 0.332 nan 8.250 nan 0.000 0.519 93 R N 1.185 121.700 120.500 0.025 0.000 2.546 93 R HA 0.069 4.420 4.340 0.018 0.000 0.266 93 R C -0.379 176.051 176.300 0.217 0.000 1.086 93 R CA -0.393 55.765 56.100 0.096 0.000 1.160 93 R CB 0.324 30.673 30.300 0.082 0.000 1.138 93 R HN -0.097 nan 8.270 nan 0.000 0.567 94 D N 1.639 122.164 120.400 0.210 0.000 2.382 94 D HA 0.012 4.663 4.640 0.018 0.000 0.259 94 D C -0.603 175.958 176.300 0.435 0.000 1.224 94 D CA 0.766 54.938 54.000 0.287 0.000 0.894 94 D CB 0.116 41.080 40.800 0.273 0.000 1.127 94 D HN 0.519 nan 8.370 nan 0.000 0.487 95 H N 1.633 120.697 119.070 -0.010 0.000 2.948 95 H HA 0.516 5.082 4.556 0.017 0.000 0.315 95 H C -1.684 172.912 175.328 -1.220 0.000 1.360 95 H CA -1.113 54.645 56.048 -0.485 0.000 1.125 95 H CB 1.004 30.628 29.762 -0.229 0.000 1.844 95 H HN 0.402 nan 8.280 nan 0.000 0.529 96 M N 2.256 121.168 119.600 -1.147 0.000 2.322 96 M HA 0.419 4.910 4.480 0.018 0.000 0.286 96 M C -1.994 174.181 176.300 -0.208 0.000 1.111 96 M CA -0.787 54.035 55.300 -0.797 0.000 0.941 96 M CB 2.153 34.219 32.600 -0.889 0.000 1.671 96 M HN 0.368 nan 8.290 nan 0.000 0.470 97 V N 5.049 124.931 119.914 -0.053 0.000 2.432 97 V HA 0.503 4.634 4.120 0.018 0.000 0.275 97 V C -0.711 175.389 176.094 0.011 0.000 1.043 97 V CA -0.676 61.633 62.300 0.015 0.000 0.925 97 V CB 1.146 33.000 31.823 0.053 0.000 0.985 97 V HN 0.763 nan 8.190 nan 0.000 0.466 98 L N 6.646 127.876 121.223 0.011 0.000 2.349 98 L HA 0.727 5.077 4.340 0.018 0.000 0.278 98 L C -1.107 175.768 176.870 0.007 0.000 0.996 98 L CA -0.127 54.724 54.840 0.018 0.000 0.825 98 L CB 1.541 43.624 42.059 0.040 0.000 1.243 98 L HN 0.519 nan 8.230 nan 0.000 0.412 99 L N 4.667 125.902 121.223 0.020 0.000 2.341 99 L HA 0.586 4.937 4.340 0.018 0.000 0.278 99 L C -0.335 176.503 176.870 -0.053 0.000 1.005 99 L CA -0.053 54.769 54.840 -0.030 0.000 0.818 99 L CB 1.905 44.011 42.059 0.077 0.000 1.259 99 L HN 0.609 nan 8.230 nan 0.000 0.418 100 E N 2.486 122.545 120.200 -0.234 0.000 2.212 100 E HA 0.545 4.905 4.350 0.018 0.000 0.268 100 E C -1.555 174.707 176.600 -0.562 0.000 0.902 100 E CA -0.545 55.757 56.400 -0.164 0.000 0.779 100 E CB 1.849 31.570 29.700 0.034 0.000 1.172 100 E HN 0.268 nan 8.360 nan 0.000 0.409 101 F N 1.919 121.883 119.950 0.022 0.000 2.445 101 F HA 0.351 4.888 4.527 0.017 0.000 0.348 101 F C -0.548 175.139 175.800 -0.189 0.000 1.125 101 F CA -0.881 57.089 58.000 -0.051 0.000 0.983 101 F CB 1.292 40.247 39.000 -0.075 0.000 1.198 101 F HN 0.087 nan 8.300 nan 0.000 0.436 102 V N 2.306 122.119 119.914 -0.168 0.000 2.444 102 V HA 0.592 4.723 4.120 0.018 0.000 0.294 102 V C -0.189 175.725 176.094 -0.300 0.000 1.022 102 V CA -0.499 61.503 62.300 -0.497 0.000 0.850 102 V CB 1.781 33.176 31.823 -0.713 0.000 0.992 102 V HN 0.761 nan 8.190 nan 0.000 0.426 103 T N 3.502 117.869 114.554 -0.312 0.000 2.893 103 T HA 0.795 5.155 4.350 0.018 0.000 0.291 103 T C -0.344 174.153 174.700 -0.338 0.000 1.028 103 T CA -0.055 61.899 62.100 -0.243 0.000 0.995 103 T CB 1.630 70.409 68.868 -0.150 0.000 1.051 103 T HN 1.008 nan 8.240 nan 0.000 0.470 104 A N 2.206 124.757 122.820 -0.447 0.000 2.312 104 A HA 0.982 5.313 4.320 0.018 0.000 0.328 104 A C -0.060 177.207 177.584 -0.528 0.000 1.158 104 A CA -0.194 51.466 52.037 -0.629 0.000 0.821 104 A CB 0.705 18.900 19.000 -1.343 0.000 1.170 104 A HN 1.450 nan 8.150 nan 0.000 0.490 105 A N -0.273 122.144 122.820 -0.672 0.000 2.586 105 A HA 0.812 5.143 4.320 0.018 0.000 0.290 105 A C 0.265 177.215 177.584 -1.058 0.000 1.086 105 A CA 0.082 51.681 52.037 -0.730 0.000 0.665 105 A CB 0.380 18.997 19.000 -0.639 0.000 1.279 105 A HN 2.550 nan 8.150 nan 0.000 0.423 106 G N -2.423 106.027 108.800 -0.583 0.000 2.738 106 G HA2 0.450 4.420 3.960 0.018 0.000 0.195 106 G HA3 0.450 4.420 3.960 0.018 0.000 0.195 106 G C 0.311 175.207 174.900 -0.006 0.000 1.001 106 G CA 0.499 45.449 45.100 -0.249 0.000 0.759 106 G HN 2.432 nan 8.290 nan 0.000 0.494 107 I N 1.263 121.812 120.570 -0.036 0.000 2.406 107 I HA 0.976 5.157 4.170 0.018 0.000 0.290 107 I C 0.541 176.701 176.117 0.072 0.000 0.999 107 I CA -0.082 61.226 61.300 0.012 0.000 1.124 107 I CB 0.747 38.704 38.000 -0.072 0.000 1.289 107 I HN 1.034 nan 8.210 nan 0.000 0.441 108 T N 3.615 118.190 114.554 0.034 0.000 2.794 108 T HA 0.867 5.228 4.350 0.018 0.000 0.296 108 T C 0.126 174.829 174.700 0.004 0.000 0.949 108 T CA 0.437 62.535 62.100 -0.003 0.000 1.101 108 T CB 0.081 68.951 68.868 0.004 0.000 0.905 108 T HN 2.373 nan 8.240 nan 0.000 0.516 123 G N -2.600 106.201 108.800 0.001 0.000 4.099 123 G HA2 0.521 4.492 3.960 0.018 0.000 0.114 123 G HA3 0.521 4.492 3.960 0.018 0.000 0.114 123 G C 0.675 175.569 174.900 -0.009 0.000 1.603 123 G CA 1.771 46.872 45.100 0.002 0.000 1.010 123 G HN 2.121 nan 8.290 nan 0.000 0.324 124 T N -0.972 113.574 114.554 -0.013 0.000 14.130 124 T HA 0.239 4.599 4.350 0.018 0.000 0.418 124 T C 2.394 177.075 174.700 -0.031 0.000 1.447 124 T CA 1.783 63.868 62.100 -0.024 0.000 2.344 124 T CB -1.730 67.118 68.868 -0.034 0.000 2.750 124 T HN 2.538 nan 8.240 nan 0.000 0.249 125 G N 1.558 110.329 108.800 -0.048 0.000 2.528 125 G HA2 0.105 4.075 3.960 0.018 0.000 0.262 125 G HA3 0.105 4.075 3.960 0.018 0.000 0.262 125 G C 0.033 174.894 174.900 -0.064 0.000 1.200 125 G CA 1.054 46.117 45.100 -0.061 0.000 0.951 125 G HN 2.274 nan 8.290 nan 0.000 0.566 126 S N -1.067 114.599 115.700 -0.057 0.000 2.632 126 S HA 0.757 5.238 4.470 0.018 0.000 0.289 126 S C 0.827 175.412 174.600 -0.026 0.000 1.115 126 S CA 0.193 58.362 58.200 -0.052 0.000 0.889 126 S CB 2.392 65.548 63.200 -0.073 0.000 1.116 126 S HN 0.814 nan 8.310 nan 0.000 0.486 127 K N 1.053 121.437 120.400 -0.027 0.000 2.007 127 K HA 0.012 4.343 4.320 0.018 0.000 0.206 127 K C 2.158 178.757 176.600 -0.002 0.000 1.047 127 K CA 1.295 57.570 56.287 -0.020 0.000 0.937 127 K CB -1.033 31.448 32.500 -0.031 0.000 0.718 127 K HN 0.878 nan 8.250 nan 0.000 0.438 128 G N 2.125 110.929 108.800 0.006 0.000 2.591 128 G HA2 -0.295 3.676 3.960 0.018 0.000 0.218 128 G HA3 -0.295 3.676 3.960 0.018 0.000 0.218 128 G C 1.177 176.191 174.900 0.190 0.000 1.113 128 G CA 1.046 46.185 45.100 0.065 0.000 0.740 128 G HN 0.537 nan 8.290 nan 0.000 0.569 129 E N 0.568 120.843 120.200 0.126 0.000 2.447 129 E HA -0.001 4.360 4.350 0.018 0.000 0.195 129 E C 1.486 178.213 176.600 0.212 0.000 1.028 129 E CA 0.219 56.734 56.400 0.190 0.000 0.876 129 E CB -0.103 29.627 29.700 0.049 0.000 0.885 129 E HN 0.586 nan 8.360 nan 0.000 0.500 130 E N 0.552 120.812 120.200 0.101 0.000 2.485 130 E HA 0.007 4.368 4.350 0.018 0.000 0.194 130 E C 1.226 177.832 176.600 0.010 0.000 1.098 130 E CA 0.038 56.471 56.400 0.054 0.000 0.878 130 E CB 0.163 29.865 29.700 0.003 0.000 0.939 130 E HN 0.328 nan 8.360 nan 0.000 0.503 131 L N -0.918 120.297 121.223 -0.014 0.000 2.616 131 L HA 0.160 4.511 4.340 0.018 0.000 0.229 131 L C 0.915 177.590 176.870 -0.324 0.000 1.110 131 L CA 0.154 54.828 54.840 -0.278 0.000 0.884 131 L CB 0.286 41.987 42.059 -0.597 0.000 1.115 131 L HN 0.111 nan 8.230 nan 0.000 0.481 132 F N -1.752 118.274 119.950 0.127 0.000 2.720 132 F HA 0.105 4.643 4.527 0.019 0.000 0.301 132 F C 2.303 178.204 175.800 0.168 0.000 1.103 132 F CA 0.092 58.208 58.000 0.193 0.000 1.291 132 F CB -0.775 38.309 39.000 0.139 0.000 1.086 132 F HN -0.168 nan 8.300 nan 0.000 0.592 133 T N 0.246 114.939 114.554 0.231 0.000 2.731 133 T HA -0.203 4.157 4.350 0.018 0.000 0.263 133 T C 1.273 176.056 174.700 0.139 0.000 1.033 133 T CA 1.823 64.012 62.100 0.148 0.000 1.160 133 T CB -0.630 68.291 68.868 0.089 0.000 0.849 133 T HN 0.472 nan 8.240 nan 0.000 0.469 134 G N -1.020 107.864 108.800 0.140 0.000 3.251 134 G HA2 0.541 4.512 3.960 0.018 0.000 0.248 134 G HA3 0.541 4.512 3.960 0.018 0.000 0.248 134 G C -1.053 173.941 174.900 0.157 0.000 1.320 134 G CA -0.633 44.546 45.100 0.132 0.000 0.982 134 G HN 0.162 nan 8.290 nan 0.000 0.575 135 V N 0.366 120.351 119.914 0.117 0.000 2.555 135 V HA 0.364 4.495 4.120 0.018 0.000 0.286 135 V C -0.059 176.091 176.094 0.092 0.000 1.044 135 V CA -0.229 62.128 62.300 0.095 0.000 1.026 135 V CB 1.007 32.860 31.823 0.050 0.000 0.981 135 V HN 0.386 nan 8.190 nan 0.000 0.480 136 V N 7.591 127.567 119.914 0.104 0.000 2.448 136 V HA 0.393 4.524 4.120 0.018 0.000 0.295 136 V C -2.359 173.759 176.094 0.040 0.000 1.025 136 V CA -2.058 60.323 62.300 0.135 0.000 0.859 136 V CB 1.803 33.818 31.823 0.321 0.000 0.988 136 V HN 0.733 nan 8.190 nan 0.000 0.431 137 P HA 0.423 nan 4.420 nan 0.000 0.275 137 P C -0.755 176.544 177.300 -0.001 0.000 1.228 137 P CA -0.104 62.997 63.100 0.001 0.000 0.786 137 P CB 0.771 32.481 31.700 0.017 0.000 0.927 138 I N 2.065 122.617 120.570 -0.029 0.000 2.474 138 I HA 0.385 4.566 4.170 0.018 0.000 0.294 138 I C -0.459 175.657 176.117 -0.002 0.000 1.005 138 I CA -0.942 60.351 61.300 -0.011 0.000 1.113 138 I CB 1.786 39.766 38.000 -0.033 0.000 1.289 138 I HN 0.132 nan 8.210 nan 0.000 0.436 139 L N 7.347 128.573 121.223 0.005 0.000 2.341 139 L HA 0.657 5.008 4.340 0.018 0.000 0.278 139 L C -0.898 175.987 176.870 0.025 0.000 1.005 139 L CA -0.402 54.446 54.840 0.014 0.000 0.818 139 L CB 1.750 43.814 42.059 0.009 0.000 1.259 139 L HN 0.292 nan 8.230 nan 0.000 0.418 140 V N 3.908 123.847 119.914 0.041 0.000 2.604 140 V HA 0.596 4.727 4.120 0.018 0.000 0.305 140 V C -0.731 175.398 176.094 0.058 0.000 1.043 140 V CA -0.642 61.692 62.300 0.057 0.000 0.888 140 V CB 1.887 33.759 31.823 0.082 0.000 0.995 140 V HN 0.753 nan 8.190 nan 0.000 0.429 141 E N 2.977 123.208 120.200 0.050 0.000 2.281 141 E HA 0.585 4.946 4.350 0.018 0.000 0.266 141 E C -1.575 175.043 176.600 0.030 0.000 0.893 141 E CA -0.316 56.110 56.400 0.042 0.000 0.798 141 E CB 2.144 31.858 29.700 0.024 0.000 1.245 141 E HN 0.660 nan 8.360 nan 0.000 0.410 142 L N 3.168 124.409 121.223 0.030 0.000 2.362 142 L HA 0.591 4.942 4.340 0.018 0.000 0.275 142 L C -1.355 175.453 176.870 -0.102 0.000 0.998 142 L CA -0.474 54.357 54.840 -0.015 0.000 0.820 142 L CB 1.357 43.430 42.059 0.023 0.000 1.270 142 L HN 0.484 nan 8.230 nan 0.000 0.415 143 D N 3.675 123.975 120.400 -0.166 0.000 2.471 143 D HA 0.512 5.162 4.640 0.018 0.000 0.245 143 D C -0.690 175.371 176.300 -0.399 0.000 1.116 143 D CA -0.094 53.750 54.000 -0.262 0.000 0.853 143 D CB 2.103 42.807 40.800 -0.160 0.000 1.123 143 D HN 0.755 nan 8.370 nan 0.000 0.540 144 G N 1.622 109.960 108.800 -0.770 0.000 2.569 144 G HA2 0.413 4.383 3.960 0.018 0.000 0.300 144 G HA3 0.413 4.383 3.960 0.018 0.000 0.300 144 G C -1.358 173.101 174.900 -0.736 0.000 1.269 144 G CA -0.432 44.151 45.100 -0.863 0.000 0.959 144 G HN 0.367 nan 8.290 nan 0.000 0.478 145 D N 0.322 120.506 120.400 -0.359 0.000 2.602 145 D HA 0.357 5.008 4.640 0.018 0.000 0.245 145 D C -1.202 175.097 176.300 -0.002 0.000 1.325 145 D CA -0.226 53.698 54.000 -0.127 0.000 0.952 145 D CB 2.013 42.759 40.800 -0.089 0.000 1.317 145 D HN 0.135 nan 8.370 nan 0.000 0.577 146 V N 4.440 124.435 119.914 0.135 0.000 2.334 146 V HA 0.273 4.404 4.120 0.018 0.000 0.281 146 V C 0.408 176.591 176.094 0.148 0.000 1.016 146 V CA -0.761 61.603 62.300 0.107 0.000 0.832 146 V CB 0.980 32.816 31.823 0.021 0.000 0.999 146 V HN 0.664 nan 8.190 nan 0.000 0.439 147 N N 4.150 122.930 118.700 0.134 0.000 2.708 147 N HA -0.226 4.525 4.740 0.018 0.000 0.249 147 N C 1.175 176.636 175.510 -0.082 0.000 1.097 147 N CA 1.916 55.031 53.050 0.110 0.000 0.710 147 N CB -1.096 37.518 38.487 0.211 0.000 1.032 147 N HN 1.412 nan 8.380 nan 0.000 0.551 148 G N -1.915 106.841 108.800 -0.074 0.000 2.284 148 G HA2 -0.320 3.651 3.960 0.018 0.000 0.230 148 G HA3 -0.320 3.651 3.960 0.018 0.000 0.230 148 G C -0.223 174.581 174.900 -0.160 0.000 1.021 148 G CA 0.221 45.227 45.100 -0.157 0.000 0.619 148 G HN 0.632 nan 8.290 nan 0.000 0.510 149 H N 2.110 121.206 119.070 0.042 0.000 3.017 149 H HA 0.338 4.905 4.556 0.018 0.000 0.276 149 H C 0.499 175.905 175.328 0.130 0.000 1.062 149 H CA 0.446 56.534 56.048 0.068 0.000 1.486 149 H CB 0.449 30.239 29.762 0.047 0.000 1.507 149 H HN 0.350 nan 8.280 nan 0.000 0.508 150 K N 3.847 124.352 120.400 0.174 0.000 2.172 150 K HA 0.364 4.695 4.320 0.018 0.000 0.276 150 K C -0.396 176.326 176.600 0.204 0.000 1.013 150 K CA -0.433 55.908 56.287 0.089 0.000 0.913 150 K CB 1.028 33.528 32.500 -0.001 0.000 1.055 150 K HN 0.410 nan 8.250 nan 0.000 0.461 151 F N -2.140 117.788 119.950 -0.036 0.000 2.668 151 F HA 0.546 5.082 4.527 0.016 0.000 0.309 151 F C -0.964 174.810 175.800 -0.043 0.000 1.117 151 F CA -1.021 56.952 58.000 -0.044 0.000 0.951 151 F CB 1.454 40.407 39.000 -0.079 0.000 1.323 151 F HN 0.173 nan 8.300 nan 0.000 0.451 152 S N 1.179 116.948 115.700 0.114 0.000 2.521 152 S HA 0.803 5.284 4.470 0.018 0.000 0.295 152 S C -1.160 173.541 174.600 0.168 0.000 1.098 152 S CA -0.691 57.536 58.200 0.046 0.000 0.999 152 S CB 1.972 65.188 63.200 0.026 0.000 1.034 152 S HN 0.596 nan 8.310 nan 0.000 0.483 153 V N 2.161 122.166 119.914 0.153 0.000 2.628 153 V HA 0.806 4.937 4.120 0.018 0.000 0.306 153 V C -0.034 176.152 176.094 0.153 0.000 1.045 153 V CA -0.455 61.972 62.300 0.211 0.000 0.905 153 V CB 2.037 34.024 31.823 0.273 0.000 0.997 153 V HN 0.797 nan 8.190 nan 0.000 0.436 154 S N 1.348 117.146 115.700 0.164 0.000 2.564 154 S HA 0.951 5.432 4.470 0.018 0.000 0.274 154 S C -0.396 174.272 174.600 0.112 0.000 1.124 154 S CA 0.176 58.444 58.200 0.113 0.000 0.869 154 S CB 1.941 65.189 63.200 0.081 0.000 1.105 154 S HN 1.423 nan 8.310 nan 0.000 0.472 155 G N 1.727 110.575 108.800 0.080 0.000 2.466 155 G HA2 0.526 4.497 3.960 0.018 0.000 0.291 155 G HA3 0.526 4.497 3.960 0.018 0.000 0.291 155 G C -2.202 172.721 174.900 0.038 0.000 1.460 155 G CA -0.604 44.533 45.100 0.062 0.000 0.791 155 G HN 0.604 nan 8.290 nan 0.000 0.505 156 E N -1.303 118.909 120.200 0.020 0.000 2.392 156 E HA 0.766 5.127 4.350 0.018 0.000 0.269 156 E C 0.023 176.616 176.600 -0.011 0.000 0.924 156 E CA -0.445 55.957 56.400 0.003 0.000 0.784 156 E CB 2.743 32.441 29.700 -0.003 0.000 1.292 156 E HN 1.197 nan 8.360 nan 0.000 0.447 157 G N 0.546 109.327 108.800 -0.031 0.000 2.336 157 G HA2 0.286 4.257 3.960 0.018 0.000 0.286 157 G HA3 0.286 4.257 3.960 0.018 0.000 0.286 157 G C -1.699 173.143 174.900 -0.098 0.000 1.269 157 G CA -0.706 44.359 45.100 -0.059 0.000 0.873 157 G HN 0.536 nan 8.290 nan 0.000 0.494 158 E N -1.469 118.638 120.200 -0.155 0.000 2.446 158 E HA 0.685 5.046 4.350 0.018 0.000 0.276 158 E C -0.480 175.868 176.600 -0.419 0.000 0.969 158 E CA -1.123 55.147 56.400 -0.216 0.000 0.800 158 E CB 2.347 31.973 29.700 -0.123 0.000 1.341 158 E HN 1.207 nan 8.360 nan 0.000 0.460 159 G N 0.222 108.662 108.800 -0.601 0.000 2.662 159 G HA2 0.457 4.428 3.960 0.018 0.000 0.302 159 G HA3 0.457 4.428 3.960 0.018 0.000 0.302 159 G C -1.666 173.034 174.900 -0.334 0.000 1.389 159 G CA -0.443 43.985 45.100 -1.120 0.000 0.998 159 G HN 0.415 nan 8.290 nan 0.000 0.502 160 D N 1.577 121.950 120.400 -0.046 0.000 2.468 160 D HA 0.420 5.070 4.640 0.018 0.000 0.272 160 D C 1.298 177.776 176.300 0.298 0.000 1.221 160 D CA 0.036 54.145 54.000 0.183 0.000 0.860 160 D CB 1.106 41.997 40.800 0.152 0.000 1.190 160 D HN 0.409 nan 8.370 nan 0.000 0.509 161 A N 1.415 124.490 122.820 0.425 0.000 2.032 161 A HA -0.193 4.138 4.320 0.018 0.000 0.221 161 A C 1.938 179.637 177.584 0.192 0.000 1.165 161 A CA 2.119 54.361 52.037 0.342 0.000 0.645 161 A CB -0.458 18.744 19.000 0.337 0.000 0.807 161 A HN 0.510 nan 8.150 nan 0.000 0.453 162 T N -1.536 113.103 114.554 0.142 0.000 2.777 162 T HA -0.137 4.224 4.350 0.018 0.000 0.266 162 T C 0.970 175.578 174.700 -0.153 0.000 1.040 162 T CA 1.546 63.613 62.100 -0.054 0.000 1.141 162 T CB -0.443 68.321 68.868 -0.174 0.000 0.868 162 T HN 0.614 nan 8.240 nan 0.000 0.444 163 Y N 1.192 121.553 120.300 0.102 0.000 2.683 163 Y HA 0.504 5.056 4.550 0.004 0.000 0.297 163 Y C 1.637 177.677 175.900 0.233 0.000 1.147 163 Y CA -1.116 57.060 58.100 0.128 0.000 1.274 163 Y CB -0.566 37.926 38.460 0.053 0.000 1.143 163 Y HN 0.273 nan 8.280 nan 0.000 0.527 164 G N 1.552 110.496 108.800 0.241 0.000 2.450 164 G HA2 -0.377 3.594 3.960 0.018 0.000 0.302 164 G HA3 -0.377 3.594 3.960 0.018 0.000 0.302 164 G C 0.215 175.170 174.900 0.092 0.000 0.957 164 G CA 0.690 45.886 45.100 0.159 0.000 1.005 164 G HN 0.453 nan 8.290 nan 0.000 0.514 165 K N -0.683 119.764 120.400 0.078 0.000 2.182 165 K HA 0.759 5.090 4.320 0.018 0.000 0.262 165 K C -0.516 175.937 176.600 -0.245 0.000 0.957 165 K CA -1.228 54.937 56.287 -0.203 0.000 0.842 165 K CB 1.014 33.502 32.500 -0.020 0.000 1.099 165 K HN 0.379 nan 8.250 nan 0.000 0.438 166 L N 2.196 123.193 121.223 -0.378 0.000 2.436 166 L HA 0.565 4.915 4.340 0.018 0.000 0.268 166 L C -1.654 175.059 176.870 -0.262 0.000 0.974 166 L CA 0.170 54.830 54.840 -0.299 0.000 0.826 166 L CB 2.400 44.364 42.059 -0.157 0.000 1.291 166 L HN 0.665 nan 8.230 nan 0.000 0.406 167 T N 5.926 120.357 114.554 -0.205 0.000 2.879 167 T HA 0.764 5.125 4.350 0.018 0.000 0.290 167 T C -0.708 173.939 174.700 -0.089 0.000 0.993 167 T CA -0.348 61.678 62.100 -0.123 0.000 0.975 167 T CB 1.194 70.003 68.868 -0.097 0.000 0.981 167 T HN 0.573 nan 8.240 nan 0.000 0.439 168 L N 1.861 123.058 121.223 -0.043 0.000 2.376 168 L HA 0.675 5.025 4.340 0.018 0.000 0.258 168 L C -0.589 176.282 176.870 0.001 0.000 1.013 168 L CA -1.036 53.794 54.840 -0.016 0.000 0.822 168 L CB 2.551 44.617 42.059 0.011 0.000 1.388 168 L HN 0.315 nan 8.230 nan 0.000 0.413 169 K N 2.434 122.839 120.400 0.008 0.000 2.463 169 K HA 0.644 4.975 4.320 0.018 0.000 0.255 169 K C -1.904 174.715 176.600 0.031 0.000 0.942 169 K CA -0.511 55.783 56.287 0.012 0.000 0.814 169 K CB 1.636 34.133 32.500 -0.005 0.000 1.122 169 K HN 0.474 nan 8.250 nan 0.000 0.425 170 L N 5.782 127.021 121.223 0.027 0.000 2.349 170 L HA 0.477 4.828 4.340 0.018 0.000 0.278 170 L C -0.403 176.539 176.870 0.120 0.000 0.996 170 L CA -0.874 54.028 54.840 0.104 0.000 0.825 170 L CB 1.501 43.678 42.059 0.197 0.000 1.243 170 L HN 0.417 nan 8.230 nan 0.000 0.412 171 I N 1.423 122.115 120.570 0.203 0.000 2.498 171 I HA 0.201 4.382 4.170 0.018 0.000 0.301 171 I C 0.072 176.418 176.117 0.381 0.000 0.984 171 I CA -0.670 60.781 61.300 0.251 0.000 1.204 171 I CB 1.787 39.865 38.000 0.131 0.000 1.362 171 I HN 0.617 nan 8.210 nan 0.000 0.471 172 C N 5.885 125.438 119.300 0.422 0.000 2.168 172 C HA 0.270 4.741 4.460 0.018 0.000 0.333 172 C C 1.851 176.957 174.990 0.194 0.000 1.106 172 C CA -0.151 59.050 59.018 0.305 0.000 1.574 172 C CB -1.198 26.687 27.740 0.241 0.000 2.055 172 C HN 1.006 nan 8.230 nan 0.000 0.473 173 T N 1.000 115.648 114.554 0.156 0.000 2.833 173 T HA -0.181 4.180 4.350 0.018 0.000 0.269 173 T C 1.393 176.147 174.700 0.091 0.000 1.054 173 T CA 2.091 64.254 62.100 0.106 0.000 1.135 173 T CB -0.713 68.205 68.868 0.082 0.000 0.869 173 T HN 0.844 nan 8.240 nan 0.000 0.466 174 T N -0.947 113.669 114.554 0.104 0.000 3.361 174 T HA 0.502 4.863 4.350 0.018 0.000 0.251 174 T C 1.398 176.144 174.700 0.076 0.000 1.131 174 T CA 0.179 62.331 62.100 0.088 0.000 1.001 174 T CB -0.983 67.950 68.868 0.108 0.000 1.003 174 T HN 1.000 nan 8.240 nan 0.000 0.558 175 G N 1.562 110.408 108.800 0.076 0.000 2.545 175 G HA2 -0.211 3.760 3.960 0.018 0.000 0.240 175 G HA3 -0.211 3.760 3.960 0.018 0.000 0.240 175 G C -0.491 174.439 174.900 0.051 0.000 1.172 175 G CA -0.363 44.772 45.100 0.059 0.000 0.949 175 G HN 0.665 nan 8.290 nan 0.000 0.574 176 K N 0.584 120.992 120.400 0.013 0.000 2.416 176 K HA 0.531 4.862 4.320 0.018 0.000 0.283 176 K C 0.216 176.759 176.600 -0.094 0.000 1.037 176 K CA -0.341 55.929 56.287 -0.028 0.000 0.995 176 K CB 0.651 33.114 32.500 -0.060 0.000 0.938 176 K HN 0.726 nan 8.250 nan 0.000 0.475 177 L N 8.019 129.147 121.223 -0.159 0.000 2.418 177 L HA 0.263 4.613 4.340 0.018 0.000 0.274 177 L C -1.835 174.808 176.870 -0.380 0.000 1.135 177 L CA -1.161 53.424 54.840 -0.425 0.000 0.870 177 L CB 0.818 42.465 42.059 -0.687 0.000 1.154 177 L HN 0.633 nan 8.230 nan 0.000 0.462 178 P HA 0.053 nan 4.420 nan 0.000 0.255 178 P C -0.823 176.135 177.300 -0.569 0.000 1.301 178 P CA 0.321 63.182 63.100 -0.398 0.000 0.817 178 P CB 0.009 31.490 31.700 -0.365 0.000 1.259 179 V N -5.835 113.656 119.914 -0.705 0.000 3.130 179 V HA 0.750 4.880 4.120 0.018 0.000 0.310 179 V C -3.157 172.570 176.094 -0.611 0.000 1.158 179 V CA -3.322 58.548 62.300 -0.718 0.000 1.029 179 V CB 1.776 33.262 31.823 -0.562 0.000 1.057 179 V HN -0.360 nan 8.190 nan 0.000 0.436 180 P HA 0.288 nan 4.420 nan 0.000 0.279 180 P C -0.150 177.054 177.300 -0.161 0.000 1.239 180 P CA -0.008 62.969 63.100 -0.204 0.000 0.789 180 P CB 0.540 32.165 31.700 -0.124 0.000 0.933 181 W N 3.552 124.888 121.300 0.061 0.000 2.304 181 W HA -0.156 4.516 4.660 0.020 0.000 0.315 181 W C -0.647 175.921 176.519 0.082 0.000 1.233 181 W CA 1.817 59.228 57.345 0.110 0.000 1.261 181 W CB -2.803 26.819 29.460 0.270 0.000 1.150 181 W HN 0.523 nan 8.180 nan 0.000 0.494 182 P HA -0.259 nan 4.420 nan 0.000 0.218 182 P C 1.656 179.043 177.300 0.144 0.000 1.152 182 P CA 3.197 66.390 63.100 0.155 0.000 0.857 182 P CB -0.570 31.162 31.700 0.054 0.000 0.787 183 T N -4.322 110.234 114.554 0.003 0.000 3.055 183 T HA 0.024 4.385 4.350 0.018 0.000 0.265 183 T C 1.525 176.447 174.700 0.371 0.000 1.111 183 T CA 0.655 62.836 62.100 0.136 0.000 1.118 183 T CB -0.829 68.066 68.868 0.045 0.000 0.909 183 T HN 0.060 nan 8.240 nan 0.000 0.501 184 L N 0.333 121.703 121.223 0.246 0.000 2.554 184 L HA 0.222 4.573 4.340 0.018 0.000 0.225 184 L C 2.542 179.568 176.870 0.259 0.000 1.104 184 L CA -0.083 54.891 54.840 0.224 0.000 0.866 184 L CB -0.154 41.981 42.059 0.126 0.000 1.047 184 L HN 0.112 nan 8.230 nan 0.000 0.468 185 V N 0.757 120.837 119.914 0.277 0.000 2.220 185 V HA -0.395 3.736 4.120 0.018 0.000 0.250 185 V C 2.750 178.954 176.094 0.184 0.000 1.056 185 V CA 2.885 65.321 62.300 0.226 0.000 1.016 185 V CB -1.194 30.746 31.823 0.194 0.000 0.639 185 V HN 0.674 nan 8.190 nan 0.000 0.446 186 T N -2.992 111.681 114.554 0.197 0.000 2.822 186 T HA -0.233 4.127 4.350 0.018 0.000 0.270 186 T C 1.650 176.457 174.700 0.179 0.000 1.064 186 T CA 2.090 64.275 62.100 0.142 0.000 1.131 186 T CB -0.652 68.336 68.868 0.201 0.000 0.858 186 T HN 0.527 nan 8.240 nan 0.000 0.483 187 T N 1.815 116.495 114.554 0.210 0.000 2.814 187 T HA 0.305 4.666 4.350 0.018 0.000 0.254 187 T C 0.947 175.741 174.700 0.157 0.000 1.037 187 T CA 0.335 62.543 62.100 0.180 0.000 1.143 187 T CB -0.317 68.642 68.868 0.151 0.000 0.866 187 T HN 0.300 nan 8.240 nan 0.000 0.431 193 K N -0.171 120.216 120.400 -0.022 0.000 2.418 193 K HA -0.007 4.324 4.320 0.018 0.000 0.195 193 K C 1.774 178.123 176.600 -0.417 0.000 1.035 193 K CA 1.167 57.242 56.287 -0.353 0.000 1.003 193 K CB 0.099 32.005 32.500 -0.990 0.000 0.793 193 K HN 0.820 nan 8.250 nan 0.000 0.494 194 C N -0.329 118.813 119.300 -0.263 0.000 2.466 194 C HA 0.066 4.537 4.460 0.018 0.000 0.283 194 C C 1.540 176.117 174.990 -0.688 0.000 1.472 194 C CA -0.308 58.444 59.018 -0.444 0.000 1.765 194 C CB -1.563 25.878 27.740 -0.500 0.000 1.724 194 C HN 0.142 nan 8.230 nan 0.000 0.560 195 F N 1.799 121.706 119.950 -0.072 0.000 2.693 195 F HA 0.486 5.031 4.527 0.031 0.000 0.303 195 F C 1.668 177.443 175.800 -0.042 0.000 1.097 195 F CA -0.273 57.718 58.000 -0.015 0.000 1.330 195 F CB -0.742 38.279 39.000 0.034 0.000 1.067 195 F HN 0.214 nan 8.300 nan 0.000 0.565 196 A N 0.882 123.713 122.820 0.019 0.000 2.445 196 A HA 0.238 4.568 4.320 0.018 0.000 0.242 196 A C 0.791 178.423 177.584 0.079 0.000 1.075 196 A CA -0.422 51.608 52.037 -0.012 0.000 0.777 196 A CB 0.230 19.208 19.000 -0.037 0.000 1.013 196 A HN 0.242 nan 8.150 nan 0.000 0.493 197 R N 1.818 122.328 120.500 0.016 0.000 2.248 197 R HA 0.168 4.519 4.340 0.018 0.000 0.337 197 R C -1.519 174.778 176.300 -0.005 0.000 1.106 197 R CA 0.031 56.155 56.100 0.041 0.000 0.959 197 R CB -0.073 30.238 30.300 0.018 0.000 1.075 197 R HN 0.691 nan 8.270 nan 0.000 0.480 198 Y N 5.560 125.819 120.300 -0.067 0.000 2.393 198 Y HA 0.209 4.768 4.550 0.015 0.000 0.338 198 Y C -1.662 174.174 175.900 -0.107 0.000 1.029 198 Y CA -2.192 55.848 58.100 -0.100 0.000 1.239 198 Y CB 0.851 39.255 38.460 -0.094 0.000 1.170 198 Y HN 0.484 nan 8.280 nan 0.000 0.515 199 P HA -0.031 nan 4.420 nan 0.000 0.268 199 P C 0.442 177.686 177.300 -0.093 0.000 1.204 199 P CA 0.122 63.179 63.100 -0.071 0.000 0.768 199 P CB 0.850 32.489 31.700 -0.101 0.000 0.842 200 D N 2.191 122.602 120.400 0.020 0.000 2.192 200 D HA -0.284 4.366 4.640 0.018 0.000 0.189 200 D C 1.448 177.761 176.300 0.021 0.000 1.007 200 D CA 2.172 56.193 54.000 0.036 0.000 0.859 200 D CB -0.684 40.158 40.800 0.071 0.000 0.936 200 D HN 0.735 nan 8.370 nan 0.000 0.447 201 H N 0.336 119.427 119.070 0.035 0.000 2.541 201 H HA -0.036 4.531 4.556 0.018 0.000 0.289 201 H C 1.713 177.082 175.328 0.068 0.000 1.054 201 H CA 1.344 57.414 56.048 0.037 0.000 1.250 201 H CB -0.411 29.361 29.762 0.018 0.000 1.369 201 H HN 0.331 nan 8.280 nan 0.000 0.578 202 M N -1.480 117.928 119.600 -0.320 0.000 2.540 202 M HA 0.374 4.865 4.480 0.018 0.000 0.404 202 M C 0.717 177.059 176.300 0.070 0.000 1.133 202 M CA -0.288 54.970 55.300 -0.071 0.000 0.900 202 M CB 0.721 33.155 32.600 -0.276 0.000 1.540 202 M HN -0.050 nan 8.290 nan 0.000 0.539 203 K N 2.251 122.655 120.400 0.007 0.000 2.574 203 K HA -0.073 4.258 4.320 0.018 0.000 0.193 203 K C 1.258 177.805 176.600 -0.089 0.000 1.035 203 K CA 1.117 57.400 56.287 -0.007 0.000 0.982 203 K CB 0.104 32.601 32.500 -0.005 0.000 0.795 203 K HN 0.717 nan 8.250 nan 0.000 0.491 204 Q N -1.678 118.060 119.800 -0.104 0.000 2.189 204 Q HA 0.080 4.431 4.340 0.018 0.000 0.221 204 Q C 0.012 175.752 176.000 -0.433 0.000 0.848 204 Q CA 0.126 55.788 55.803 -0.234 0.000 1.007 204 Q CB 0.372 28.972 28.738 -0.229 0.000 1.116 204 Q HN 0.256 nan 8.270 nan 0.000 0.481 205 H N -0.503 118.478 119.070 -0.148 0.000 2.785 205 H HA 0.141 4.707 4.556 0.017 0.000 0.268 205 H C -0.420 174.733 175.328 -0.291 0.000 1.153 205 H CA -0.255 55.697 56.048 -0.159 0.000 1.111 205 H CB 0.870 30.498 29.762 -0.223 0.000 1.633 205 H HN 0.299 nan 8.280 nan 0.000 0.576 206 D N 1.353 121.455 120.400 -0.496 0.000 2.551 206 D HA -0.056 4.595 4.640 0.018 0.000 0.223 206 D C 1.135 177.211 176.300 -0.374 0.000 1.144 206 D CA -0.384 53.081 54.000 -0.892 0.000 1.025 206 D CB -0.481 39.757 40.800 -0.938 0.000 1.085 206 D HN 0.186 nan 8.370 nan 0.000 0.506 207 F N 2.879 122.561 119.950 -0.445 0.000 2.095 207 F HA -0.245 4.293 4.527 0.018 0.000 0.298 207 F C 1.216 176.777 175.800 -0.398 0.000 1.104 207 F CA 1.520 59.245 58.000 -0.457 0.000 1.232 207 F CB -0.246 38.371 39.000 -0.638 0.000 0.987 207 F HN 0.160 nan 8.300 nan 0.000 0.475 208 F N 1.191 121.109 119.950 -0.054 0.000 2.043 208 F HA -0.214 4.325 4.527 0.019 0.000 0.297 208 F C 2.442 178.148 175.800 -0.156 0.000 1.121 208 F CA 2.102 60.039 58.000 -0.104 0.000 1.199 208 F CB -1.192 37.786 39.000 -0.037 0.000 0.968 208 F HN -0.143 nan 8.300 nan 0.000 0.478 209 K N 0.338 120.667 120.400 -0.119 0.000 2.097 209 K HA -0.155 4.176 4.320 0.018 0.000 0.206 209 K C 2.333 178.886 176.600 -0.079 0.000 1.049 209 K CA 1.599 57.762 56.287 -0.206 0.000 0.933 209 K CB -0.497 31.803 32.500 -0.333 0.000 0.717 209 K HN 0.344 nan 8.250 nan 0.000 0.442 210 S N 1.129 116.716 115.700 -0.187 0.000 2.383 210 S HA -0.165 4.316 4.470 0.018 0.000 0.229 210 S C 2.123 176.612 174.600 -0.186 0.000 1.030 210 S CA 1.184 59.273 58.200 -0.185 0.000 1.002 210 S CB -0.304 62.750 63.200 -0.244 0.000 0.829 210 S HN 0.291 nan 8.310 nan 0.000 0.467 211 A N 0.668 123.313 122.820 -0.290 0.000 2.235 211 A HA 0.398 4.729 4.320 0.018 0.000 0.208 211 A C 0.949 178.519 177.584 -0.023 0.000 1.172 211 A CA 0.278 52.176 52.037 -0.232 0.000 0.786 211 A CB -0.342 18.426 19.000 -0.387 0.000 0.804 211 A HN 0.510 nan 8.150 nan 0.000 0.479 212 M N 0.451 120.083 119.600 0.054 0.000 2.111 212 M HA 0.284 4.775 4.480 0.018 0.000 0.351 212 M C -2.314 174.068 176.300 0.137 0.000 1.214 212 M CA -2.086 53.333 55.300 0.199 0.000 1.120 212 M CB 1.016 33.880 32.600 0.439 0.000 1.443 212 M HN 0.080 nan 8.290 nan 0.000 0.429 213 P HA 0.231 nan 4.420 nan 0.000 0.256 213 P C 0.752 178.154 177.300 0.169 0.000 1.054 213 P CA 0.290 63.458 63.100 0.112 0.000 1.117 213 P CB 0.834 32.500 31.700 -0.056 0.000 1.070 214 E N 0.303 120.551 120.200 0.081 0.000 2.110 214 E HA 0.197 4.558 4.350 0.018 0.000 0.193 214 E C 1.142 177.773 176.600 0.051 0.000 0.988 214 E CA 1.616 58.051 56.400 0.059 0.000 0.804 214 E CB -0.568 29.152 29.700 0.035 0.000 0.745 214 E HN 0.318 nan 8.360 nan 0.000 0.458 215 G N -0.786 108.043 108.800 0.049 0.000 2.582 215 G HA2 -0.164 3.806 3.960 0.018 0.000 0.222 215 G HA3 -0.164 3.806 3.960 0.018 0.000 0.222 215 G C -1.135 173.792 174.900 0.045 0.000 1.311 215 G CA -0.461 44.626 45.100 -0.021 0.000 0.915 215 G HN 0.251 nan 8.290 nan 0.000 0.528 216 Y N -2.867 117.494 120.300 0.102 0.000 2.581 216 Y HA 0.779 5.339 4.550 0.017 0.000 0.345 216 Y C -0.038 175.960 175.900 0.164 0.000 1.036 216 Y CA -1.588 56.610 58.100 0.163 0.000 1.042 216 Y CB 1.095 39.735 38.460 0.300 0.000 1.289 216 Y HN 0.711 nan 8.280 nan 0.000 0.471 217 V N 2.609 122.765 119.914 0.403 0.000 2.509 217 V HA 0.316 4.447 4.120 0.018 0.000 0.284 217 V C -0.429 175.918 176.094 0.421 0.000 1.047 217 V CA -0.522 61.959 62.300 0.303 0.000 0.952 217 V CB 1.327 33.267 31.823 0.195 0.000 0.988 217 V HN 0.841 nan 8.190 nan 0.000 0.469 218 Q N 3.544 123.559 119.800 0.359 0.000 2.347 218 Q HA 0.379 4.730 4.340 0.018 0.000 0.265 218 Q C -0.956 175.170 176.000 0.210 0.000 1.024 218 Q CA -0.403 55.593 55.803 0.322 0.000 0.731 218 Q CB 1.339 30.323 28.738 0.410 0.000 1.245 218 Q HN 0.805 nan 8.270 nan 0.000 0.472 219 E N 3.446 123.745 120.200 0.166 0.000 2.179 219 E HA 0.531 4.892 4.350 0.018 0.000 0.275 219 E C -0.742 175.932 176.600 0.122 0.000 0.945 219 E CA -0.636 55.839 56.400 0.125 0.000 0.792 219 E CB 2.127 31.887 29.700 0.100 0.000 1.125 219 E HN 0.349 nan 8.360 nan 0.000 0.397 220 R N 0.800 121.361 120.500 0.102 0.000 2.808 220 R HA 0.507 4.857 4.340 0.018 0.000 0.272 220 R C -1.056 175.255 176.300 0.019 0.000 0.995 220 R CA -0.742 55.409 56.100 0.085 0.000 0.917 220 R CB 2.476 32.844 30.300 0.113 0.000 1.217 220 R HN 0.416 nan 8.270 nan 0.000 0.471 221 T N 2.161 116.690 114.554 -0.041 0.000 2.841 221 T HA 0.514 4.875 4.350 0.018 0.000 0.285 221 T C -0.369 174.088 174.700 -0.405 0.000 0.991 221 T CA -0.528 61.434 62.100 -0.230 0.000 0.966 221 T CB 1.080 69.753 68.868 -0.326 0.000 0.962 221 T HN 0.301 nan 8.240 nan 0.000 0.438 222 I N 3.316 123.580 120.570 -0.510 0.000 2.382 222 I HA 0.427 4.608 4.170 0.018 0.000 0.286 222 I C -0.956 174.699 176.117 -0.769 0.000 1.002 222 I CA -0.733 60.132 61.300 -0.725 0.000 1.135 222 I CB 1.082 38.609 38.000 -0.787 0.000 1.288 222 I HN 0.514 nan 8.210 nan 0.000 0.448 223 F N 6.131 125.835 119.950 -0.410 0.000 2.405 223 F HA 0.440 4.978 4.527 0.019 0.000 0.355 223 F C -0.196 175.341 175.800 -0.437 0.000 1.121 223 F CA -0.433 57.402 58.000 -0.275 0.000 1.112 223 F CB 0.530 39.464 39.000 -0.111 0.000 1.126 223 F HN 0.184 nan 8.300 nan 0.000 0.481 224 F N 2.443 122.350 119.950 -0.071 0.000 2.405 224 F HA 0.328 4.865 4.527 0.017 0.000 0.355 224 F C 0.479 176.245 175.800 -0.057 0.000 1.121 224 F CA -1.217 56.741 58.000 -0.070 0.000 1.112 224 F CB 1.040 39.975 39.000 -0.108 0.000 1.126 224 F HN 0.311 nan 8.300 nan 0.000 0.481 225 K N 3.898 124.359 120.400 0.103 0.000 2.504 225 K HA -0.079 4.252 4.320 0.018 0.000 0.278 225 K C 0.376 177.002 176.600 0.043 0.000 1.025 225 K CA 0.642 56.959 56.287 0.050 0.000 1.093 225 K CB -0.017 32.506 32.500 0.039 0.000 0.873 225 K HN 0.729 nan 8.250 nan 0.000 0.483 226 D N 1.137 121.542 120.400 0.008 0.000 3.070 226 D HA -0.240 4.410 4.640 0.018 0.000 0.220 226 D C -0.219 176.067 176.300 -0.024 0.000 1.176 226 D CA 1.407 55.403 54.000 -0.006 0.000 0.924 226 D CB -0.697 40.106 40.800 0.004 0.000 1.124 226 D HN 0.684 nan 8.370 nan 0.000 0.411 227 D N -1.451 118.921 120.400 -0.046 0.000 2.781 227 D HA 0.586 5.237 4.640 0.018 0.000 0.295 227 D C 0.753 176.836 176.300 -0.362 0.000 1.143 227 D CA 0.213 54.124 54.000 -0.148 0.000 1.076 227 D CB 1.084 41.832 40.800 -0.087 0.000 1.444 227 D HN -0.027 nan 8.370 nan 0.000 0.567 228 G N -0.525 107.691 108.800 -0.972 0.000 2.525 228 G HA2 0.383 4.354 3.960 0.018 0.000 0.276 228 G HA3 0.383 4.354 3.960 0.018 0.000 0.276 228 G C -0.169 174.100 174.900 -1.053 0.000 1.388 228 G CA -0.093 44.110 45.100 -1.495 0.000 1.050 228 G HN 0.621 nan 8.290 nan 0.000 0.520 229 N N -2.863 115.483 118.700 -0.590 0.000 2.312 229 N HA 0.459 5.210 4.740 0.018 0.000 0.296 229 N C -1.849 173.923 175.510 0.436 0.000 1.193 229 N CA -0.857 52.189 53.050 -0.006 0.000 0.773 229 N CB 1.553 39.989 38.487 -0.085 0.000 1.435 229 N HN 0.302 nan 8.380 nan 0.000 0.484 230 Y N 0.088 120.546 120.300 0.264 0.000 2.393 230 Y HA 0.506 5.067 4.550 0.018 0.000 0.341 230 Y C -0.131 175.779 175.900 0.017 0.000 0.988 230 Y CA -0.994 57.237 58.100 0.219 0.000 1.078 230 Y CB 1.778 40.390 38.460 0.253 0.000 1.203 230 Y HN 0.414 nan 8.280 nan 0.000 0.453 231 K N 2.204 122.709 120.400 0.174 0.000 2.292 231 K HA 0.620 4.950 4.320 0.018 0.000 0.257 231 K C -0.689 175.936 176.600 0.041 0.000 0.940 231 K CA -0.648 55.678 56.287 0.064 0.000 0.811 231 K CB 2.229 34.755 32.500 0.043 0.000 1.120 231 K HN 0.761 nan 8.250 nan 0.000 0.428 232 T N -0.241 114.337 114.554 0.039 0.000 2.912 232 T HA 0.495 4.856 4.350 0.018 0.000 0.299 232 T C -0.710 174.020 174.700 0.050 0.000 1.052 232 T CA -1.012 61.106 62.100 0.030 0.000 0.996 232 T CB 2.130 71.024 68.868 0.043 0.000 1.070 232 T HN 0.566 nan 8.240 nan 0.000 0.465 233 R N 1.452 121.977 120.500 0.042 0.000 2.514 233 R HA 0.710 5.060 4.340 0.018 0.000 0.296 233 R C -1.571 174.767 176.300 0.064 0.000 1.012 233 R CA -0.590 55.547 56.100 0.063 0.000 0.897 233 R CB 1.587 31.917 30.300 0.050 0.000 1.184 233 R HN 1.016 nan 8.270 nan 0.000 0.440 234 A N 3.783 126.661 122.820 0.096 0.000 2.401 234 A HA 0.515 4.846 4.320 0.018 0.000 0.310 234 A C -1.147 176.493 177.584 0.094 0.000 1.075 234 A CA -0.757 51.334 52.037 0.089 0.000 0.746 234 A CB 1.648 20.712 19.000 0.105 0.000 1.277 234 A HN 0.758 nan 8.150 nan 0.000 0.425 235 E N 0.944 121.171 120.200 0.045 0.000 2.145 235 E HA 0.483 4.844 4.350 0.018 0.000 0.270 235 E C -1.331 175.231 176.600 -0.064 0.000 0.906 235 E CA -0.674 55.730 56.400 0.006 0.000 0.761 235 E CB 2.159 31.862 29.700 0.006 0.000 1.116 235 E HN 0.306 nan 8.360 nan 0.000 0.408 236 V N 4.899 124.686 119.914 -0.212 0.000 2.284 236 V HA 0.279 4.410 4.120 0.018 0.000 0.274 236 V C -0.095 175.749 176.094 -0.417 0.000 1.023 236 V CA -0.517 61.564 62.300 -0.365 0.000 0.808 236 V CB 0.170 31.618 31.823 -0.625 0.000 1.035 236 V HN 0.629 nan 8.190 nan 0.000 0.445 237 K N 2.720 122.981 120.400 -0.232 0.000 2.469 237 K HA 0.678 5.009 4.320 0.018 0.000 0.268 237 K C -1.433 175.073 176.600 -0.156 0.000 1.027 237 K CA -0.938 55.270 56.287 -0.133 0.000 0.893 237 K CB 1.902 34.376 32.500 -0.044 0.000 1.460 237 K HN 0.133 nan 8.250 nan 0.000 0.449 238 F N 1.330 121.261 119.950 -0.031 0.000 2.410 238 F HA 0.258 4.786 4.527 0.002 0.000 0.348 238 F C -0.128 175.662 175.800 -0.016 0.000 1.106 238 F CA 0.193 58.179 58.000 -0.023 0.000 1.163 238 F CB 1.411 40.387 39.000 -0.041 0.000 1.129 238 F HN 0.463 nan 8.300 nan 0.000 0.516 239 E N 2.362 122.654 120.200 0.153 0.000 2.235 239 E HA 0.464 4.824 4.350 0.018 0.000 0.252 239 E C 0.482 177.155 176.600 0.121 0.000 0.886 239 E CA -0.167 56.299 56.400 0.110 0.000 0.767 239 E CB 1.400 31.129 29.700 0.049 0.000 1.205 239 E HN 0.829 nan 8.360 nan 0.000 0.421 240 G N 4.329 113.195 108.800 0.109 0.000 2.557 240 G HA2 -0.370 3.601 3.960 0.018 0.000 0.292 240 G HA3 -0.370 3.601 3.960 0.018 0.000 0.292 240 G C 0.144 175.129 174.900 0.141 0.000 1.162 240 G CA 0.581 45.733 45.100 0.087 0.000 0.964 240 G HN 0.685 nan 8.290 nan 0.000 0.541 241 D N -0.395 120.098 120.400 0.156 0.000 2.650 241 D HA 0.445 5.096 4.640 0.018 0.000 0.265 241 D C 0.353 176.835 176.300 0.303 0.000 1.339 241 D CA 0.418 54.573 54.000 0.257 0.000 0.816 241 D CB 0.263 41.118 40.800 0.092 0.000 1.091 241 D HN 0.465 nan 8.370 nan 0.000 0.483 242 T N 1.391 116.064 114.554 0.198 0.000 2.771 242 T HA 0.222 4.583 4.350 0.018 0.000 0.291 242 T C -0.111 174.522 174.700 -0.112 0.000 0.954 242 T CA -0.686 61.453 62.100 0.066 0.000 1.045 242 T CB 1.182 70.071 68.868 0.036 0.000 0.917 242 T HN 0.154 nan 8.240 nan 0.000 0.484 243 L N 5.585 126.648 121.223 -0.267 0.000 2.319 243 L HA 0.434 4.785 4.340 0.018 0.000 0.280 243 L C -0.633 176.116 176.870 -0.202 0.000 1.099 243 L CA -0.020 54.499 54.840 -0.534 0.000 0.828 243 L CB 0.672 42.553 42.059 -0.296 0.000 1.150 243 L HN 0.378 nan 8.230 nan 0.000 0.442 244 V N 5.396 125.188 119.914 -0.203 0.000 2.513 244 V HA 0.349 4.480 4.120 0.018 0.000 0.299 244 V C -0.107 175.949 176.094 -0.064 0.000 1.035 244 V CA -0.820 61.429 62.300 -0.085 0.000 0.889 244 V CB 2.005 33.794 31.823 -0.055 0.000 0.988 244 V HN 0.797 nan 8.190 nan 0.000 0.440 245 N N 4.069 122.764 118.700 -0.009 0.000 2.569 245 N HA 0.388 5.139 4.740 0.018 0.000 0.254 245 N C -0.662 174.862 175.510 0.024 0.000 1.004 245 N CA -0.449 52.609 53.050 0.014 0.000 0.904 245 N CB 0.766 39.290 38.487 0.061 0.000 1.165 245 N HN 0.574 nan 8.380 nan 0.000 0.513 246 R N 3.126 123.633 120.500 0.012 0.000 2.295 246 R HA 0.566 4.917 4.340 0.018 0.000 0.324 246 R C -0.562 175.749 176.300 0.019 0.000 0.968 246 R CA -0.598 55.510 56.100 0.014 0.000 0.837 246 R CB 1.116 31.419 30.300 0.004 0.000 1.133 246 R HN 0.489 nan 8.270 nan 0.000 0.450 247 I N 1.164 121.742 120.570 0.013 0.000 2.689 247 I HA 0.301 4.482 4.170 0.018 0.000 0.299 247 I C -0.237 175.860 176.117 -0.033 0.000 1.059 247 I CA -0.867 60.436 61.300 0.004 0.000 1.055 247 I CB 2.226 40.236 38.000 0.016 0.000 1.243 247 I HN 0.254 nan 8.210 nan 0.000 0.425 248 E N 5.304 125.482 120.200 -0.036 0.000 2.129 248 E HA 0.481 4.842 4.350 0.018 0.000 0.268 248 E C -1.300 175.250 176.600 -0.083 0.000 0.900 248 E CA -0.525 55.834 56.400 -0.068 0.000 0.755 248 E CB 2.519 32.193 29.700 -0.043 0.000 1.117 248 E HN 0.474 nan 8.360 nan 0.000 0.410 249 L N 3.143 124.274 121.223 -0.153 0.000 2.341 249 L HA 0.479 4.829 4.340 0.018 0.000 0.278 249 L C -0.822 175.946 176.870 -0.169 0.000 1.005 249 L CA -0.758 53.979 54.840 -0.172 0.000 0.818 249 L CB 1.163 43.067 42.059 -0.259 0.000 1.259 249 L HN 0.191 nan 8.230 nan 0.000 0.418 250 K N 3.640 123.993 120.400 -0.077 0.000 2.502 250 K HA 0.694 5.025 4.320 0.018 0.000 0.254 250 K C -0.814 175.847 176.600 0.102 0.000 0.947 250 K CA -0.337 55.943 56.287 -0.012 0.000 0.834 250 K CB 1.860 34.365 32.500 0.009 0.000 1.112 250 K HN 0.617 nan 8.250 nan 0.000 0.427 251 G N 4.967 113.858 108.800 0.152 0.000 2.416 251 G HA2 0.675 4.646 3.960 0.018 0.000 0.324 251 G HA3 0.675 4.646 3.960 0.018 0.000 0.324 251 G C -0.697 174.441 174.900 0.396 0.000 1.194 251 G CA -0.839 44.499 45.100 0.397 0.000 0.922 251 G HN 0.717 nan 8.290 nan 0.000 0.467 252 I N -0.503 120.361 120.570 0.489 0.000 2.969 252 I HA 0.864 5.044 4.170 0.018 0.000 0.307 252 I C 0.877 177.119 176.117 0.209 0.000 1.149 252 I CA -0.825 60.673 61.300 0.331 0.000 1.008 252 I CB 2.424 40.524 38.000 0.166 0.000 1.232 252 I HN 1.039 nan 8.210 nan 0.000 0.435 253 G N 2.062 110.938 108.800 0.126 0.000 2.175 253 G HA2 -0.221 3.749 3.960 0.018 0.000 0.244 253 G HA3 -0.221 3.749 3.960 0.018 0.000 0.244 253 G C -0.302 174.534 174.900 -0.108 0.000 0.982 253 G CA -0.290 44.785 45.100 -0.043 0.000 0.641 253 G HN 0.539 nan 8.290 nan 0.000 0.527 254 F N 1.520 121.480 119.950 0.018 0.000 2.420 254 F HA 0.586 5.124 4.527 0.018 0.000 0.352 254 F C 0.939 176.734 175.800 -0.008 0.000 1.108 254 F CA -0.561 57.427 58.000 -0.020 0.000 1.162 254 F CB 1.067 40.037 39.000 -0.050 0.000 1.118 254 F HN -0.151 nan 8.300 nan 0.000 0.510 255 K N 2.754 123.228 120.400 0.122 0.000 2.350 255 K HA 0.059 4.389 4.320 0.018 0.000 0.279 255 K C 0.886 177.538 176.600 0.086 0.000 1.027 255 K CA -0.129 56.208 56.287 0.082 0.000 0.969 255 K CB 0.392 32.916 32.500 0.041 0.000 0.954 255 K HN 0.456 nan 8.250 nan 0.000 0.474 256 E N 2.048 122.294 120.200 0.077 0.000 2.510 256 E HA -0.169 4.192 4.350 0.018 0.000 0.202 256 E C 0.044 176.657 176.600 0.022 0.000 1.072 256 E CA 0.924 57.360 56.400 0.060 0.000 0.883 256 E CB -0.075 29.672 29.700 0.079 0.000 0.818 256 E HN 0.689 nan 8.360 nan 0.000 0.548 257 D N -1.563 118.850 120.400 0.022 0.000 2.563 257 D HA 0.042 4.693 4.640 0.018 0.000 0.256 257 D C 0.825 177.129 176.300 0.008 0.000 1.400 257 D CA -0.164 53.843 54.000 0.011 0.000 0.800 257 D CB -0.373 40.437 40.800 0.016 0.000 1.145 257 D HN -0.042 nan 8.370 nan 0.000 0.501 258 G N 1.013 109.819 108.800 0.010 0.000 0.000 258 G HA2 -0.011 3.960 3.960 0.018 0.000 0.000 258 G HA3 -0.011 3.960 3.960 0.018 0.000 0.000 258 G C 1.058 175.947 174.900 -0.018 0.000 0.000 258 G CA -0.351 44.752 45.100 0.006 0.000 0.000 258 G HN 0.103 nan 8.290 nan 0.000 0.000 259 N N -0.453 118.236 118.700 -0.018 0.000 2.223 259 N HA -0.135 4.616 4.740 0.018 0.000 0.185 259 N C 2.128 177.572 175.510 -0.110 0.000 1.016 259 N CA 1.146 54.175 53.050 -0.034 0.000 0.863 259 N CB 0.012 38.497 38.487 -0.003 0.000 0.983 259 N HN 0.409 nan 8.380 nan 0.000 0.429 260 I N 1.370 121.842 120.570 -0.163 0.000 2.162 260 I HA -0.153 4.028 4.170 0.018 0.000 0.238 260 I C 2.400 178.263 176.117 -0.423 0.000 1.076 260 I CA 0.837 61.946 61.300 -0.319 0.000 1.353 260 I CB -0.291 37.470 38.000 -0.399 0.000 1.063 260 I HN -0.022 nan 8.210 nan 0.000 0.408 261 L N 0.136 121.181 121.223 -0.297 0.000 2.217 261 L HA -0.041 4.310 4.340 0.018 0.000 0.211 261 L C 2.208 178.945 176.870 -0.222 0.000 1.107 261 L CA 1.103 55.755 54.840 -0.315 0.000 0.783 261 L CB -0.589 41.373 42.059 -0.162 0.000 0.919 261 L HN 0.381 nan 8.230 nan 0.000 0.442 262 G N -3.071 105.657 108.800 -0.121 0.000 3.042 262 G HA2 -0.057 3.914 3.960 0.018 0.000 0.212 262 G HA3 -0.057 3.914 3.960 0.018 0.000 0.212 262 G C 0.417 175.376 174.900 0.098 0.000 1.166 262 G CA -0.162 44.943 45.100 0.009 0.000 0.767 262 G HN 0.592 nan 8.290 nan 0.000 0.546 263 H N -1.033 117.979 119.070 -0.097 0.000 2.862 263 H HA -0.128 4.438 4.556 0.017 0.000 0.290 263 H C 1.310 176.614 175.328 -0.040 0.000 1.211 263 H CA 1.163 57.161 56.048 -0.083 0.000 1.140 263 H CB -1.239 28.471 29.762 -0.086 0.000 1.341 263 H HN 0.399 nan 8.280 nan 0.000 0.392 264 K N 0.192 120.610 120.400 0.030 0.000 2.555 264 K HA 0.072 4.403 4.320 0.018 0.000 0.193 264 K C 0.653 177.277 176.600 0.040 0.000 1.032 264 K CA 0.121 56.429 56.287 0.035 0.000 1.004 264 K CB 0.227 32.739 32.500 0.021 0.000 0.804 264 K HN 0.045 nan 8.250 nan 0.000 0.496 265 L N 1.430 122.670 121.223 0.027 0.000 2.375 265 L HA 0.156 4.507 4.340 0.018 0.000 0.271 265 L C 0.098 177.022 176.870 0.090 0.000 1.107 265 L CA -0.265 54.600 54.840 0.041 0.000 0.806 265 L CB 1.075 43.120 42.059 -0.024 0.000 1.146 265 L HN 0.191 nan 8.230 nan 0.000 0.447 266 E N 2.100 122.366 120.200 0.110 0.000 2.214 266 E HA 0.283 4.644 4.350 0.018 0.000 0.274 266 E C -1.526 175.186 176.600 0.186 0.000 0.977 266 E CA -0.697 55.788 56.400 0.143 0.000 0.827 266 E CB 1.206 30.974 29.700 0.113 0.000 1.130 266 E HN 0.434 nan 8.360 nan 0.000 0.394 267 Y N 3.412 123.758 120.300 0.078 0.000 2.326 267 Y HA 0.298 4.858 4.550 0.016 0.000 0.337 267 Y C -0.496 175.443 175.900 0.065 0.000 1.023 267 Y CA -0.206 57.944 58.100 0.083 0.000 1.143 267 Y CB 0.649 39.150 38.460 0.068 0.000 1.183 267 Y HN 0.759 nan 8.280 nan 0.000 0.485 268 N N 1.983 120.579 118.700 -0.172 0.000 4.753 268 N HA -0.174 4.577 4.740 0.018 0.000 0.349 268 N C -0.829 174.695 175.510 0.024 0.000 1.769 268 N CA 1.072 54.087 53.050 -0.057 0.000 2.863 268 N CB -0.166 38.358 38.487 0.061 0.000 0.423 268 N HN 0.772 nan 8.380 nan 0.000 0.781 269 T N 0.831 115.398 114.554 0.021 0.000 2.833 269 T HA 0.444 4.805 4.350 0.018 0.000 0.292 269 T C 1.433 176.158 174.700 0.041 0.000 1.031 269 T CA -0.387 61.734 62.100 0.035 0.000 0.937 269 T CB 1.477 70.362 68.868 0.028 0.000 1.256 269 T HN 0.471 nan 8.240 nan 0.000 0.551 270 R N 0.574 121.097 120.500 0.039 0.000 2.344 270 R HA 0.093 4.444 4.340 0.018 0.000 0.209 270 R C 0.807 177.127 176.300 0.033 0.000 0.886 270 R CA 0.148 56.272 56.100 0.039 0.000 1.040 270 R CB -0.296 30.027 30.300 0.038 0.000 1.114 270 R HN 0.781 nan 8.270 nan 0.000 0.547 271 D N -0.012 120.405 120.400 0.029 0.000 2.413 271 D HA -0.015 4.636 4.640 0.018 0.000 0.237 271 D C -0.277 176.041 176.300 0.030 0.000 1.171 271 D CA -0.120 53.895 54.000 0.026 0.000 0.839 271 D CB 0.133 40.945 40.800 0.019 0.000 0.950 271 D HN -0.144 nan 8.370 nan 0.000 0.499 272 Q N 0.417 120.238 119.800 0.036 0.000 2.230 272 Q HA 0.386 4.737 4.340 0.018 0.000 0.253 272 Q C -0.169 175.864 176.000 0.055 0.000 0.919 272 Q CA -0.636 55.191 55.803 0.041 0.000 0.908 272 Q CB 1.677 30.437 28.738 0.037 0.000 1.245 272 Q HN 0.246 nan 8.270 nan 0.000 0.437 273 L N 2.106 123.370 121.223 0.069 0.000 2.513 273 L HA 0.086 4.437 4.340 0.018 0.000 0.272 273 L C 0.878 177.802 176.870 0.090 0.000 1.187 273 L CA 0.107 55.005 54.840 0.098 0.000 0.895 273 L CB 0.336 42.475 42.059 0.133 0.000 1.147 273 L HN 0.588 nan 8.230 nan 0.000 0.483 274 T N 1.446 116.045 114.554 0.075 0.000 2.802 274 T HA -0.050 4.311 4.350 0.018 0.000 0.305 274 T C 1.198 175.948 174.700 0.084 0.000 1.053 274 T CA -0.125 62.014 62.100 0.066 0.000 1.058 274 T CB 0.897 69.788 68.868 0.039 0.000 0.988 274 T HN 0.806 nan 8.240 nan 0.000 0.539 275 E N 0.795 121.045 120.200 0.083 0.000 2.110 275 E HA -0.186 4.175 4.350 0.018 0.000 0.193 275 E C 1.793 178.439 176.600 0.077 0.000 0.988 275 E CA 1.601 58.061 56.400 0.101 0.000 0.804 275 E CB -0.058 29.690 29.700 0.080 0.000 0.745 275 E HN 0.726 nan 8.360 nan 0.000 0.458 276 E N 0.737 120.959 120.200 0.038 0.000 2.038 276 E HA -0.260 4.101 4.350 0.018 0.000 0.195 276 E C 2.048 178.629 176.600 -0.031 0.000 1.000 276 E CA 2.056 58.457 56.400 0.002 0.000 0.803 276 E CB -0.116 29.577 29.700 -0.013 0.000 0.750 276 E HN 0.353 nan 8.360 nan 0.000 0.448 277 Q N -0.311 119.463 119.800 -0.043 0.000 2.096 277 Q HA -0.139 4.212 4.340 0.018 0.000 0.204 277 Q C 2.422 178.336 176.000 -0.143 0.000 0.982 277 Q CA 1.737 57.438 55.803 -0.170 0.000 0.850 277 Q CB -0.219 28.468 28.738 -0.085 0.000 0.901 277 Q HN 0.403 nan 8.270 nan 0.000 0.422 278 I N 0.664 121.301 120.570 0.111 0.000 2.226 278 I HA -0.276 3.905 4.170 0.018 0.000 0.245 278 I C 2.448 178.713 176.117 0.246 0.000 1.100 278 I CA 0.898 62.365 61.300 0.279 0.000 1.374 278 I CB -0.443 37.702 38.000 0.241 0.000 1.057 278 I HN 0.165 nan 8.210 nan 0.000 0.413 279 A N 0.688 123.578 122.820 0.116 0.000 1.892 279 A HA -0.273 4.058 4.320 0.018 0.000 0.218 279 A C 2.196 179.785 177.584 0.009 0.000 1.188 279 A CA 2.073 54.135 52.037 0.043 0.000 0.631 279 A CB -0.675 18.332 19.000 0.012 0.000 0.822 279 A HN 0.477 nan 8.150 nan 0.000 0.447 280 E N -0.849 119.320 120.200 -0.051 0.000 2.031 280 E HA -0.178 4.183 4.350 0.018 0.000 0.193 280 E C 1.733 178.354 176.600 0.036 0.000 0.994 280 E CA 1.483 57.827 56.400 -0.093 0.000 0.800 280 E CB -0.414 29.134 29.700 -0.253 0.000 0.752 280 E HN 0.743 nan 8.360 nan 0.000 0.447 281 F N 1.356 121.447 119.950 0.236 0.000 2.192 281 F HA -0.245 4.291 4.527 0.015 0.000 0.301 281 F C 2.522 178.587 175.800 0.442 0.000 1.079 281 F CA 0.627 58.893 58.000 0.444 0.000 1.303 281 F CB -0.110 39.170 39.000 0.466 0.000 1.024 281 F HN -0.069 nan 8.300 nan 0.000 0.494 282 K N 0.951 121.502 120.400 0.252 0.000 2.002 282 K HA -0.175 4.156 4.320 0.018 0.000 0.209 282 K C 1.918 178.454 176.600 -0.107 0.000 1.048 282 K CA 1.541 57.598 56.287 -0.383 0.000 0.930 282 K CB -0.385 31.772 32.500 -0.571 0.000 0.714 282 K HN 0.302 nan 8.250 nan 0.000 0.438 283 E N 0.068 120.253 120.200 -0.024 0.000 2.097 283 E HA -0.210 4.151 4.350 0.018 0.000 0.196 283 E C 1.903 178.559 176.600 0.093 0.000 1.000 283 E CA 1.315 57.725 56.400 0.016 0.000 0.804 283 E CB -0.115 29.589 29.700 0.007 0.000 0.740 283 E HN 0.359 nan 8.360 nan 0.000 0.454 284 A N 0.878 123.818 122.820 0.200 0.000 1.972 284 A HA -0.170 4.160 4.320 0.018 0.000 0.219 284 A C 1.948 179.703 177.584 0.285 0.000 1.169 284 A CA 0.990 53.206 52.037 0.299 0.000 0.635 284 A CB -0.681 18.635 19.000 0.525 0.000 0.810 284 A HN 0.318 nan 8.150 nan 0.000 0.446 285 F N 1.117 121.029 119.950 -0.062 0.000 2.102 285 F HA -0.146 4.392 4.527 0.018 0.000 0.298 285 F C 2.520 178.313 175.800 -0.011 0.000 1.105 285 F CA 1.830 59.621 58.000 -0.349 0.000 1.239 285 F CB -0.389 38.343 39.000 -0.446 0.000 0.991 285 F HN 0.187 nan 8.300 nan 0.000 0.474 286 S N 0.985 116.789 115.700 0.172 0.000 2.387 286 S HA -0.223 4.257 4.470 0.018 0.000 0.230 286 S C 2.064 176.651 174.600 -0.022 0.000 1.035 286 S CA 1.625 59.886 58.200 0.101 0.000 1.014 286 S CB -0.647 62.602 63.200 0.082 0.000 0.836 286 S HN 0.413 nan 8.310 nan 0.000 0.466 287 L N -0.512 120.675 121.223 -0.061 0.000 2.127 287 L HA -0.141 4.210 4.340 0.018 0.000 0.211 287 L C 1.937 178.595 176.870 -0.352 0.000 1.089 287 L CA 1.318 56.027 54.840 -0.218 0.000 0.757 287 L CB -0.502 41.382 42.059 -0.292 0.000 0.899 287 L HN 0.313 nan 8.230 nan 0.000 0.434 288 F N -0.870 118.942 119.950 -0.230 0.000 2.220 288 F HA -0.049 4.487 4.527 0.015 0.000 0.290 288 F C 1.449 177.085 175.800 -0.273 0.000 1.080 288 F CA 0.224 58.069 58.000 -0.258 0.000 1.318 288 F CB -0.216 38.569 39.000 -0.358 0.000 1.063 288 F HN -0.082 nan 8.300 nan 0.000 0.498 289 D N 1.289 121.575 120.400 -0.190 0.000 2.662 289 D HA -0.019 4.631 4.640 0.018 0.000 0.228 289 D C 1.303 177.578 176.300 -0.042 0.000 1.090 289 D CA 0.194 54.107 54.000 -0.146 0.000 1.118 289 D CB -0.043 40.688 40.800 -0.115 0.000 1.129 289 D HN -0.063 nan 8.370 nan 0.000 0.472 290 K N 0.929 121.303 120.400 -0.043 0.000 2.074 290 K HA -0.181 4.150 4.320 0.018 0.000 0.209 290 K C 1.172 177.768 176.600 -0.007 0.000 1.048 290 K CA 1.325 57.593 56.287 -0.031 0.000 0.926 290 K CB -0.318 32.160 32.500 -0.036 0.000 0.713 290 K HN 0.491 nan 8.250 nan 0.000 0.444 291 D N -0.476 119.925 120.400 0.002 0.000 2.336 291 D HA 0.034 4.685 4.640 0.018 0.000 0.229 291 D C 0.842 177.161 176.300 0.031 0.000 1.061 291 D CA 0.552 54.560 54.000 0.014 0.000 0.875 291 D CB -0.515 40.292 40.800 0.012 0.000 0.904 291 D HN 0.217 nan 8.370 nan 0.000 0.525 292 G N 2.130 110.959 108.800 0.049 0.000 2.390 292 G HA2 -0.318 3.653 3.960 0.018 0.000 0.299 292 G HA3 -0.318 3.653 3.960 0.018 0.000 0.299 292 G C 0.472 175.404 174.900 0.054 0.000 1.002 292 G CA 0.678 45.833 45.100 0.092 0.000 0.979 292 G HN 0.605 nan 8.290 nan 0.000 0.513 293 D N -1.038 119.383 120.400 0.034 0.000 2.340 293 D HA 0.333 4.984 4.640 0.018 0.000 0.217 293 D C 1.716 178.000 176.300 -0.027 0.000 1.081 293 D CA 0.416 54.417 54.000 0.003 0.000 0.842 293 D CB -0.399 40.413 40.800 0.020 0.000 0.934 293 D HN 1.395 nan 8.370 nan 0.000 0.511 294 G N 0.373 109.162 108.800 -0.020 0.000 2.253 294 G HA2 -0.265 3.705 3.960 0.018 0.000 0.251 294 G HA3 -0.265 3.705 3.960 0.018 0.000 0.251 294 G C 0.486 175.568 174.900 0.302 0.000 0.998 294 G CA 0.653 45.709 45.100 -0.073 0.000 0.621 294 G HN 0.842 nan 8.290 nan 0.000 0.524 295 T N -1.105 113.610 114.554 0.268 0.000 2.932 295 T HA 0.775 5.135 4.350 0.018 0.000 0.289 295 T C -0.195 174.586 174.700 0.135 0.000 1.039 295 T CA -0.870 61.408 62.100 0.296 0.000 1.024 295 T CB 2.557 71.516 68.868 0.151 0.000 1.090 295 T HN 0.557 nan 8.240 nan 0.000 0.496 296 I N 2.709 123.312 120.570 0.054 0.000 2.378 296 I HA 0.400 4.581 4.170 0.018 0.000 0.291 296 I C 0.831 176.950 176.117 0.004 0.000 0.992 296 I CA -0.781 60.471 61.300 -0.080 0.000 1.154 296 I CB 2.051 39.917 38.000 -0.222 0.000 1.315 296 I HN 0.934 nan 8.210 nan 0.000 0.448 297 T N -0.300 114.258 114.554 0.008 0.000 2.936 297 T HA 0.214 4.575 4.350 0.018 0.000 0.282 297 T C 1.343 176.056 174.700 0.021 0.000 1.003 297 T CA -0.094 62.018 62.100 0.020 0.000 1.005 297 T CB 1.532 70.412 68.868 0.020 0.000 1.097 297 T HN 0.751 nan 8.240 nan 0.000 0.532 298 T N -0.886 113.680 114.554 0.020 0.000 2.665 298 T HA -0.225 4.136 4.350 0.018 0.000 0.268 298 T C 1.779 176.494 174.700 0.025 0.000 1.035 298 T CA 1.478 63.591 62.100 0.022 0.000 1.151 298 T CB -0.619 68.258 68.868 0.016 0.000 0.862 298 T HN 0.704 nan 8.240 nan 0.000 0.438 299 K N 1.120 121.532 120.400 0.020 0.000 2.034 299 K HA -0.227 4.104 4.320 0.018 0.000 0.214 299 K C 2.489 179.103 176.600 0.022 0.000 1.051 299 K CA 2.138 58.435 56.287 0.017 0.000 0.931 299 K CB -0.243 32.264 32.500 0.012 0.000 0.715 299 K HN 0.602 nan 8.250 nan 0.000 0.446 300 E N 0.333 120.548 120.200 0.024 0.000 2.106 300 E HA -0.198 4.163 4.350 0.018 0.000 0.192 300 E C 2.054 178.700 176.600 0.076 0.000 0.984 300 E CA 0.898 57.316 56.400 0.030 0.000 0.806 300 E CB -0.085 29.623 29.700 0.013 0.000 0.750 300 E HN 0.181 nan 8.360 nan 0.000 0.458 301 L N 0.883 122.162 121.223 0.093 0.000 2.017 301 L HA -0.078 4.273 4.340 0.018 0.000 0.208 301 L C 2.233 179.169 176.870 0.110 0.000 1.073 301 L CA 2.195 57.124 54.840 0.149 0.000 0.745 301 L CB -1.001 41.114 42.059 0.094 0.000 0.894 301 L HN 0.104 nan 8.230 nan 0.000 0.432 302 G N -1.795 107.042 108.800 0.063 0.000 2.491 302 G HA2 -0.325 3.646 3.960 0.018 0.000 0.218 302 G HA3 -0.325 3.646 3.960 0.018 0.000 0.218 302 G C 1.451 176.371 174.900 0.033 0.000 1.180 302 G CA 1.430 46.556 45.100 0.043 0.000 0.774 302 G HN 0.433 nan 8.290 nan 0.000 0.562 303 T N 0.815 115.382 114.554 0.022 0.000 2.665 303 T HA -0.165 4.196 4.350 0.018 0.000 0.268 303 T C 2.509 177.199 174.700 -0.017 0.000 1.035 303 T CA 1.545 63.643 62.100 -0.003 0.000 1.151 303 T CB -0.365 68.494 68.868 -0.015 0.000 0.862 303 T HN 0.094 nan 8.240 nan 0.000 0.438 304 V N 1.206 121.114 119.914 -0.010 0.000 2.453 304 V HA -0.131 4.000 4.120 0.018 0.000 0.247 304 V C 2.465 178.556 176.094 -0.004 0.000 1.048 304 V CA 1.435 63.701 62.300 -0.057 0.000 1.049 304 V CB -0.656 31.073 31.823 -0.156 0.000 0.672 304 V HN 0.471 nan 8.190 nan 0.000 0.457 305 M N -0.384 119.245 119.600 0.049 0.000 2.066 305 M HA -0.206 4.285 4.480 0.018 0.000 0.259 305 M C 2.525 178.838 176.300 0.022 0.000 1.074 305 M CA 2.040 57.371 55.300 0.052 0.000 1.114 305 M CB -0.623 32.018 32.600 0.069 0.000 1.306 305 M HN 0.151 nan 8.290 nan 0.000 0.411 306 R N -0.241 120.268 120.500 0.015 0.000 2.113 306 R HA -0.155 4.196 4.340 0.018 0.000 0.244 306 R C 2.409 178.706 176.300 -0.005 0.000 1.142 306 R CA 1.895 57.998 56.100 0.005 0.000 0.953 306 R CB -0.652 29.649 30.300 0.003 0.000 0.860 306 R HN 0.299 nan 8.270 nan 0.000 0.438 307 S N 0.667 116.356 115.700 -0.018 0.000 2.387 307 S HA -0.093 4.388 4.470 0.018 0.000 0.230 307 S C 1.801 176.383 174.600 -0.030 0.000 1.035 307 S CA 1.074 59.253 58.200 -0.035 0.000 1.014 307 S CB -0.095 63.068 63.200 -0.061 0.000 0.836 307 S HN 0.221 nan 8.310 nan 0.000 0.466 308 L N -0.522 120.688 121.223 -0.022 0.000 2.240 308 L HA 0.138 4.489 4.340 0.018 0.000 0.211 308 L C 1.750 178.621 176.870 0.000 0.000 1.106 308 L CA 0.833 55.663 54.840 -0.016 0.000 0.793 308 L CB -0.198 41.855 42.059 -0.010 0.000 0.927 308 L HN 0.532 nan 8.230 nan 0.000 0.446 309 G N -1.339 107.464 108.800 0.005 0.000 2.200 309 G HA2 -0.119 3.852 3.960 0.018 0.000 0.145 309 G HA3 -0.119 3.852 3.960 0.018 0.000 0.145 309 G C -0.168 174.740 174.900 0.013 0.000 1.021 309 G CA -0.618 44.488 45.100 0.010 0.000 0.720 309 G HN 0.198 nan 8.290 nan 0.000 0.494 310 Q N -0.055 119.755 119.800 0.017 0.000 2.195 310 Q HA 0.752 5.103 4.340 0.018 0.000 0.250 310 Q C -0.172 175.839 176.000 0.018 0.000 0.988 310 Q CA -0.693 55.123 55.803 0.020 0.000 0.911 310 Q CB 0.858 29.613 28.738 0.029 0.000 1.258 310 Q HN 0.098 nan 8.270 nan 0.000 0.475 311 N N 1.225 119.936 118.700 0.018 0.000 2.750 311 N HA 0.322 5.072 4.740 0.018 0.000 0.253 311 N C -2.660 172.860 175.510 0.017 0.000 1.408 311 N CA -1.100 51.959 53.050 0.015 0.000 0.780 311 N CB 0.946 39.440 38.487 0.012 0.000 1.191 311 N HN 0.366 nan 8.380 nan 0.000 0.511 312 P HA 0.260 nan 4.420 nan 0.000 0.282 312 P C 0.132 177.443 177.300 0.017 0.000 1.249 312 P CA -0.263 62.849 63.100 0.021 0.000 0.806 312 P CB 0.919 32.635 31.700 0.028 0.000 0.984 313 T N -1.508 113.055 114.554 0.014 0.000 2.816 313 T HA 0.119 4.480 4.350 0.018 0.000 0.282 313 T C 1.222 175.929 174.700 0.012 0.000 0.993 313 T CA -0.405 61.702 62.100 0.012 0.000 0.994 313 T CB 0.791 69.664 68.868 0.009 0.000 1.025 313 T HN 0.300 nan 8.240 nan 0.000 0.529 314 E N 0.821 121.027 120.200 0.010 0.000 2.086 314 E HA -0.185 4.176 4.350 0.018 0.000 0.200 314 E C 2.333 178.938 176.600 0.009 0.000 1.012 314 E CA 1.973 58.378 56.400 0.010 0.000 0.812 314 E CB -0.961 28.743 29.700 0.007 0.000 0.743 314 E HN 0.824 nan 8.360 nan 0.000 0.453 315 A N 0.851 123.675 122.820 0.007 0.000 1.930 315 A HA -0.155 4.176 4.320 0.018 0.000 0.217 315 A C 2.032 179.620 177.584 0.007 0.000 1.175 315 A CA 1.432 53.473 52.037 0.006 0.000 0.627 315 A CB -0.378 18.624 19.000 0.005 0.000 0.815 315 A HN 0.266 nan 8.150 nan 0.000 0.443 316 E N -0.076 120.130 120.200 0.010 0.000 2.106 316 E HA -0.143 4.217 4.350 0.018 0.000 0.192 316 E C 1.918 178.526 176.600 0.014 0.000 0.984 316 E CA 1.066 57.473 56.400 0.011 0.000 0.806 316 E CB -0.298 29.410 29.700 0.014 0.000 0.750 316 E HN 0.633 nan 8.360 nan 0.000 0.458 317 L N 0.932 122.164 121.223 0.016 0.000 2.017 317 L HA -0.231 4.120 4.340 0.018 0.000 0.208 317 L C 2.652 179.530 176.870 0.013 0.000 1.073 317 L CA 1.305 56.156 54.840 0.019 0.000 0.745 317 L CB -0.411 41.661 42.059 0.022 0.000 0.894 317 L HN 0.118 nan 8.230 nan 0.000 0.432 318 Q N -0.086 119.720 119.800 0.009 0.000 2.061 318 Q HA -0.238 4.113 4.340 0.018 0.000 0.204 318 Q C 1.879 177.880 176.000 0.001 0.000 0.984 318 Q CA 1.774 57.579 55.803 0.004 0.000 0.846 318 Q CB -0.227 28.512 28.738 0.001 0.000 0.902 318 Q HN 0.503 nan 8.270 nan 0.000 0.421 319 D N 0.490 120.891 120.400 0.002 0.000 2.106 319 D HA -0.199 4.452 4.640 0.018 0.000 0.191 319 D C 1.878 178.178 176.300 -0.000 0.000 0.997 319 D CA 1.435 55.436 54.000 0.001 0.000 0.834 319 D CB -0.290 40.512 40.800 0.002 0.000 0.956 319 D HN 0.244 nan 8.370 nan 0.000 0.448 320 M N -0.052 119.550 119.600 0.003 0.000 2.082 320 M HA -0.162 4.329 4.480 0.018 0.000 0.258 320 M C 2.375 178.672 176.300 -0.004 0.000 1.069 320 M CA 1.271 56.572 55.300 0.001 0.000 1.102 320 M CB -0.199 32.406 32.600 0.009 0.000 1.336 320 M HN 0.013 nan 8.290 nan 0.000 0.404 321 I N -0.037 120.534 120.570 0.000 0.000 2.193 321 I HA -0.279 3.902 4.170 0.018 0.000 0.240 321 I C 1.981 178.097 176.117 -0.001 0.000 1.084 321 I CA 0.983 62.285 61.300 0.003 0.000 1.365 321 I CB -0.505 37.501 38.000 0.010 0.000 1.064 321 I HN 0.318 nan 8.210 nan 0.000 0.410 322 N N 0.885 119.583 118.700 -0.003 0.000 2.334 322 N HA -0.217 4.534 4.740 0.018 0.000 0.187 322 N C 1.400 176.906 175.510 -0.007 0.000 1.016 322 N CA 1.181 54.227 53.050 -0.006 0.000 0.879 322 N CB -0.253 38.229 38.487 -0.008 0.000 0.965 322 N HN 0.472 nan 8.380 nan 0.000 0.438 323 E N -0.122 120.073 120.200 -0.009 0.000 2.502 323 E HA -0.016 4.345 4.350 0.018 0.000 0.194 323 E C 0.994 177.581 176.600 -0.021 0.000 1.062 323 E CA 0.243 56.635 56.400 -0.014 0.000 0.867 323 E CB 0.444 30.135 29.700 -0.015 0.000 0.888 323 E HN 0.274 nan 8.360 nan 0.000 0.510 324 V N -3.037 116.865 119.914 -0.020 0.000 3.392 324 V HA 0.142 4.273 4.120 0.018 0.000 0.294 324 V C 0.181 176.268 176.094 -0.012 0.000 1.561 324 V CA -0.425 61.857 62.300 -0.030 0.000 1.056 324 V CB 0.581 32.376 31.823 -0.047 0.000 0.882 324 V HN -0.066 nan 8.190 nan 0.000 0.440 325 D N 1.903 122.303 120.400 0.001 0.000 2.563 325 D HA 0.600 5.251 4.640 0.018 0.000 0.222 325 D C 1.477 177.784 176.300 0.012 0.000 1.145 325 D CA 0.667 54.675 54.000 0.012 0.000 1.001 325 D CB 1.097 41.903 40.800 0.011 0.000 1.049 325 D HN 0.332 nan 8.370 nan 0.000 0.515 326 A N 3.832 126.662 122.820 0.016 0.000 1.887 326 A HA -0.333 3.998 4.320 0.018 0.000 0.225 326 A C 1.586 179.197 177.584 0.045 0.000 1.464 326 A CA 2.429 54.490 52.037 0.040 0.000 0.717 326 A CB -0.855 18.175 19.000 0.050 0.000 0.848 326 A HN 0.659 nan 8.150 nan 0.000 0.477 327 D N -0.830 119.583 120.400 0.021 0.000 2.332 327 D HA 0.337 4.988 4.640 0.018 0.000 0.244 327 D C 1.005 177.298 176.300 -0.012 0.000 1.136 327 D CA 0.695 54.704 54.000 0.015 0.000 0.884 327 D CB -1.350 39.480 40.800 0.050 0.000 0.906 327 D HN 0.950 nan 8.370 nan 0.000 0.520 328 G N 1.954 110.741 108.800 -0.020 0.000 2.332 328 G HA2 -0.360 3.610 3.960 0.018 0.000 0.277 328 G HA3 -0.360 3.610 3.960 0.018 0.000 0.277 328 G C 0.694 175.507 174.900 -0.146 0.000 0.884 328 G CA 0.704 45.771 45.100 -0.056 0.000 1.251 328 G HN 0.624 nan 8.290 nan 0.000 0.462 329 N N -0.146 118.458 118.700 -0.159 0.000 2.184 329 N HA 0.295 5.046 4.740 0.018 0.000 0.206 329 N C 1.599 177.042 175.510 -0.111 0.000 1.151 329 N CA 0.747 53.629 53.050 -0.280 0.000 0.878 329 N CB 0.154 38.436 38.487 -0.341 0.000 1.014 329 N HN 1.442 nan 8.380 nan 0.000 0.512 330 G N 0.152 108.919 108.800 -0.056 0.000 2.179 330 G HA2 -0.285 3.686 3.960 0.018 0.000 0.260 330 G HA3 -0.285 3.686 3.960 0.018 0.000 0.260 330 G C 0.089 174.994 174.900 0.008 0.000 0.977 330 G CA 0.803 45.890 45.100 -0.021 0.000 0.641 330 G HN 0.843 nan 8.290 nan 0.000 0.533 331 T N -1.587 112.984 114.554 0.028 0.000 2.924 331 T HA 0.729 5.090 4.350 0.018 0.000 0.291 331 T C -0.094 174.655 174.700 0.081 0.000 1.045 331 T CA -0.369 61.765 62.100 0.056 0.000 1.015 331 T CB 2.828 71.741 68.868 0.074 0.000 1.103 331 T HN 1.211 nan 8.240 nan 0.000 0.496 332 I N 1.897 122.535 120.570 0.114 0.000 2.378 332 I HA 0.534 4.715 4.170 0.018 0.000 0.291 332 I C -1.076 175.234 176.117 0.321 0.000 0.992 332 I CA -0.787 60.619 61.300 0.177 0.000 1.154 332 I CB 1.293 39.394 38.000 0.167 0.000 1.315 332 I HN 0.908 nan 8.210 nan 0.000 0.448 333 D N 5.257 125.810 120.400 0.256 0.000 2.437 333 D HA 0.141 4.792 4.640 0.018 0.000 0.259 333 D C 0.735 177.130 176.300 0.158 0.000 1.118 333 D CA -0.503 53.648 54.000 0.252 0.000 1.017 333 D CB 0.804 41.669 40.800 0.107 0.000 1.120 333 D HN 0.588 nan 8.370 nan 0.000 0.541 334 F N 0.340 120.054 119.950 -0.392 0.000 2.075 334 F HA -0.003 4.539 4.527 0.025 0.000 0.297 334 F C -0.973 174.744 175.800 -0.139 0.000 1.113 334 F CA 0.947 58.574 58.000 -0.621 0.000 1.218 334 F CB -0.827 37.712 39.000 -0.768 0.000 0.984 334 F HN 0.265 nan 8.300 nan 0.000 0.472 335 P HA -0.213 nan 4.420 nan 0.000 0.216 335 P C 1.102 178.247 177.300 -0.257 0.000 1.153 335 P CA 2.267 65.167 63.100 -0.333 0.000 0.858 335 P CB -0.135 31.507 31.700 -0.097 0.000 0.789 336 E N -1.425 118.712 120.200 -0.105 0.000 2.049 336 E HA -0.235 4.126 4.350 0.018 0.000 0.198 336 E C 1.911 178.472 176.600 -0.065 0.000 1.007 336 E CA 1.134 57.502 56.400 -0.054 0.000 0.809 336 E CB -0.823 28.894 29.700 0.029 0.000 0.749 336 E HN 0.217 nan 8.360 nan 0.000 0.450 337 F N 1.637 121.517 119.950 -0.117 0.000 2.069 337 F HA -0.220 4.319 4.527 0.021 0.000 0.298 337 F C 2.177 177.791 175.800 -0.310 0.000 1.113 337 F CA 1.329 59.279 58.000 -0.083 0.000 1.214 337 F CB -0.201 38.965 39.000 0.277 0.000 0.978 337 F HN -0.037 nan 8.300 nan 0.000 0.474 338 L N -0.504 120.470 121.223 -0.415 0.000 2.127 338 L HA -0.244 4.107 4.340 0.018 0.000 0.211 338 L C 2.187 178.717 176.870 -0.567 0.000 1.089 338 L CA 1.975 56.395 54.840 -0.700 0.000 0.757 338 L CB -0.679 40.726 42.059 -1.091 0.000 0.899 338 L HN 0.267 nan 8.230 nan 0.000 0.434 339 T N -0.390 113.919 114.554 -0.408 0.000 2.732 339 T HA -0.253 4.107 4.350 0.018 0.000 0.261 339 T C 1.779 176.288 174.700 -0.318 0.000 1.040 339 T CA 1.638 63.559 62.100 -0.299 0.000 1.145 339 T CB -0.161 68.591 68.868 -0.194 0.000 0.866 339 T HN 0.367 nan 8.240 nan 0.000 0.427 340 M N 0.241 119.637 119.600 -0.340 0.000 2.267 340 M HA -0.094 4.397 4.480 0.018 0.000 0.263 340 M C 1.528 177.578 176.300 -0.416 0.000 1.063 340 M CA 1.534 56.636 55.300 -0.329 0.000 1.090 340 M CB -0.176 32.229 32.600 -0.325 0.000 1.392 340 M HN 0.130 nan 8.290 nan 0.000 0.422 341 M N -0.140 119.084 119.600 -0.626 0.000 2.447 341 M HA 0.092 4.583 4.480 0.018 0.000 0.264 341 M C 2.186 178.169 176.300 -0.528 0.000 1.095 341 M CA 1.160 56.028 55.300 -0.719 0.000 1.125 341 M CB -1.374 30.405 32.600 -1.368 0.000 1.389 341 M HN 0.455 nan 8.290 nan 0.000 0.459 342 A N -0.279 122.284 122.820 -0.428 0.000 2.081 342 A HA 0.076 4.407 4.320 0.018 0.000 0.214 342 A C 1.151 178.644 177.584 -0.152 0.000 1.158 342 A CA -0.109 51.775 52.037 -0.255 0.000 0.724 342 A CB -0.235 18.628 19.000 -0.229 0.000 0.826 342 A HN 0.336 nan 8.150 nan 0.000 0.463 343 R N 0.813 121.219 120.500 -0.157 0.000 2.538 343 R HA 0.021 4.372 4.340 0.018 0.000 0.273 343 R C 0.310 176.567 176.300 -0.072 0.000 0.967 343 R CA 0.748 56.787 56.100 -0.102 0.000 1.101 343 R CB 0.253 30.492 30.300 -0.102 0.000 0.908 343 R HN 0.399 nan 8.270 nan 0.000 0.411 344 K N 2.900 123.273 120.400 -0.044 0.000 2.139 344 K HA 0.416 4.747 4.320 0.018 0.000 0.243 344 K C -0.299 176.290 176.600 -0.020 0.000 0.983 344 K CA -0.485 55.789 56.287 -0.022 0.000 0.890 344 K CB 0.997 33.490 32.500 -0.011 0.000 1.090 344 K HN 0.385 nan 8.250 nan 0.000 0.445 345 M N 1.311 120.906 119.600 -0.008 0.000 2.755 345 M HA 0.351 4.841 4.480 0.018 0.000 0.298 345 M C -0.785 175.515 176.300 0.001 0.000 1.251 345 M CA -1.018 54.279 55.300 -0.005 0.000 0.817 345 M CB 1.800 34.401 32.600 0.001 0.000 1.760 345 M HN 0.321 nan 8.290 nan 0.000 0.473 346 K N 2.138 122.539 120.400 0.002 0.000 2.336 346 K HA 0.025 4.356 4.320 0.018 0.000 0.290 346 K C 0.108 176.714 176.600 0.011 0.000 1.067 346 K CA -0.055 56.235 56.287 0.005 0.000 0.962 346 K CB -0.076 32.426 32.500 0.003 0.000 1.008 346 K HN 0.538 nan 8.250 nan 0.000 0.467 347 D N 1.999 122.407 120.400 0.013 0.000 2.421 347 D HA -0.183 4.468 4.640 0.018 0.000 0.223 347 D C 1.000 177.315 176.300 0.026 0.000 0.979 347 D CA 1.152 55.164 54.000 0.020 0.000 0.959 347 D CB -0.223 40.589 40.800 0.019 0.000 0.874 347 D HN 0.577 nan 8.370 nan 0.000 0.513 348 T N -2.338 112.229 114.554 0.021 0.000 3.054 348 T HA -0.068 4.292 4.350 0.018 0.000 0.259 348 T C 1.398 176.113 174.700 0.026 0.000 1.092 348 T CA 0.335 62.449 62.100 0.023 0.000 1.121 348 T CB 0.277 69.153 68.868 0.014 0.000 0.912 348 T HN -0.110 nan 8.240 nan 0.000 0.489 349 D N 1.478 121.892 120.400 0.023 0.000 2.137 349 D HA 0.015 4.666 4.640 0.018 0.000 0.202 349 D C 2.341 178.665 176.300 0.041 0.000 0.970 349 D CA 0.935 54.951 54.000 0.026 0.000 0.837 349 D CB -0.539 40.270 40.800 0.016 0.000 0.981 349 D HN 0.359 nan 8.370 nan 0.000 0.475 350 S N 0.226 115.950 115.700 0.040 0.000 2.370 350 S HA -0.204 4.276 4.470 0.018 0.000 0.226 350 S C 1.802 176.449 174.600 0.077 0.000 1.033 350 S CA 1.361 59.592 58.200 0.052 0.000 1.011 350 S CB -0.056 63.168 63.200 0.040 0.000 0.852 350 S HN 0.270 nan 8.310 nan 0.000 0.457 351 E N 0.218 120.463 120.200 0.076 0.000 2.051 351 E HA -0.216 4.144 4.350 0.018 0.000 0.192 351 E C 2.020 178.699 176.600 0.131 0.000 0.991 351 E CA 1.472 57.937 56.400 0.108 0.000 0.799 351 E CB -0.233 29.517 29.700 0.084 0.000 0.748 351 E HN 0.431 nan 8.360 nan 0.000 0.449 352 E N 1.030 121.281 120.200 0.085 0.000 2.153 352 E HA -0.217 4.144 4.350 0.018 0.000 0.194 352 E C 1.793 178.456 176.600 0.106 0.000 0.988 352 E CA 1.475 57.919 56.400 0.073 0.000 0.811 352 E CB -0.114 29.611 29.700 0.041 0.000 0.746 352 E HN 0.344 nan 8.360 nan 0.000 0.466 353 E N -0.357 119.909 120.200 0.111 0.000 2.106 353 E HA -0.151 4.210 4.350 0.018 0.000 0.192 353 E C 2.042 178.760 176.600 0.196 0.000 0.984 353 E CA 1.218 57.696 56.400 0.130 0.000 0.806 353 E CB -0.112 29.651 29.700 0.106 0.000 0.750 353 E HN 0.381 nan 8.360 nan 0.000 0.458 354 I N 0.483 121.187 120.570 0.223 0.000 2.315 354 I HA -0.240 3.940 4.170 0.018 0.000 0.248 354 I C 2.577 178.965 176.117 0.451 0.000 1.117 354 I CA 0.785 62.286 61.300 0.334 0.000 1.404 354 I CB -0.164 37.992 38.000 0.260 0.000 1.071 354 I HN 0.041 nan 8.210 nan 0.000 0.419 355 R N 0.419 121.131 120.500 0.354 0.000 2.081 355 R HA -0.156 4.195 4.340 0.018 0.000 0.235 355 R C 2.111 178.534 176.300 0.205 0.000 1.131 355 R CA 1.104 57.342 56.100 0.231 0.000 0.960 355 R CB -0.270 30.020 30.300 -0.016 0.000 0.856 355 R HN 0.314 nan 8.270 nan 0.000 0.436 356 E N 0.485 120.794 120.200 0.183 0.000 2.107 356 E HA -0.047 4.313 4.350 0.018 0.000 0.191 356 E C 1.891 178.618 176.600 0.212 0.000 0.982 356 E CA 1.085 57.582 56.400 0.161 0.000 0.809 356 E CB -0.162 29.614 29.700 0.126 0.000 0.756 356 E HN 0.290 nan 8.360 nan 0.000 0.459 357 A N 0.479 123.470 122.820 0.286 0.000 1.898 357 A HA -0.153 4.178 4.320 0.018 0.000 0.216 357 A C 2.123 179.893 177.584 0.309 0.000 1.181 357 A CA 1.090 53.356 52.037 0.381 0.000 0.620 357 A CB -0.855 18.438 19.000 0.488 0.000 0.819 357 A HN 0.300 nan 8.150 nan 0.000 0.442 358 F N 0.865 120.742 119.950 -0.121 0.000 2.120 358 F HA -0.222 4.316 4.527 0.018 0.000 0.300 358 F C 2.404 178.085 175.800 -0.197 0.000 1.095 358 F CA 2.052 59.669 58.000 -0.637 0.000 1.249 358 F CB -0.067 38.634 39.000 -0.499 0.000 0.995 358 F HN 0.115 nan 8.300 nan 0.000 0.480 359 R N -0.468 120.095 120.500 0.106 0.000 2.189 359 R HA -0.056 4.294 4.340 0.018 0.000 0.218 359 R C 2.114 178.413 176.300 -0.002 0.000 1.074 359 R CA 1.145 57.277 56.100 0.053 0.000 0.991 359 R CB -0.555 29.809 30.300 0.106 0.000 0.883 359 R HN 0.280 nan 8.270 nan 0.000 0.457 360 V N 0.479 120.434 119.914 0.068 0.000 2.323 360 V HA -0.202 3.929 4.120 0.018 0.000 0.244 360 V C 1.889 177.987 176.094 0.006 0.000 1.041 360 V CA 1.719 64.053 62.300 0.058 0.000 1.025 360 V CB -0.452 31.438 31.823 0.111 0.000 0.656 360 V HN 0.159 nan 8.190 nan 0.000 0.451 361 F N 0.312 120.144 119.950 -0.197 0.000 2.134 361 F HA -0.103 4.434 4.527 0.017 0.000 0.299 361 F C 1.405 177.004 175.800 -0.335 0.000 1.097 361 F CA 1.425 59.282 58.000 -0.239 0.000 1.264 361 F CB -0.021 38.781 39.000 -0.331 0.000 1.001 361 F HN 0.202 nan 8.300 nan 0.000 0.479 362 D N 0.472 120.687 120.400 -0.308 0.000 2.494 362 D HA 0.058 4.709 4.640 0.018 0.000 0.217 362 D C 0.951 177.159 176.300 -0.153 0.000 1.153 362 D CA 0.023 53.824 54.000 -0.332 0.000 0.954 362 D CB 0.710 41.139 40.800 -0.619 0.000 1.034 362 D HN 0.027 nan 8.370 nan 0.000 0.518 363 K N 1.999 122.331 120.400 -0.114 0.000 2.062 363 K HA -0.123 4.208 4.320 0.018 0.000 0.205 363 K C 1.047 177.605 176.600 -0.070 0.000 1.051 363 K CA 1.415 57.647 56.287 -0.092 0.000 0.941 363 K CB 0.215 32.638 32.500 -0.128 0.000 0.719 363 K HN 0.355 nan 8.250 nan 0.000 0.440 364 D N -0.843 119.518 120.400 -0.064 0.000 2.328 364 D HA 0.047 4.698 4.640 0.018 0.000 0.226 364 D C 0.813 177.103 176.300 -0.017 0.000 1.066 364 D CA 0.592 54.570 54.000 -0.037 0.000 0.861 364 D CB -0.278 40.504 40.800 -0.029 0.000 0.912 364 D HN 0.310 nan 8.370 nan 0.000 0.521 365 G N 2.098 110.885 108.800 -0.023 0.000 2.361 365 G HA2 -0.403 3.568 3.960 0.018 0.000 0.294 365 G HA3 -0.403 3.568 3.960 0.018 0.000 0.294 365 G C 0.730 175.638 174.900 0.013 0.000 1.004 365 G CA 0.706 45.805 45.100 -0.001 0.000 0.870 365 G HN 0.613 nan 8.290 nan 0.000 0.510 366 N N -0.273 118.441 118.700 0.024 0.000 2.383 366 N HA 0.335 5.086 4.740 0.018 0.000 0.192 366 N C 1.658 177.160 175.510 -0.015 0.000 1.141 366 N CA 0.733 53.810 53.050 0.045 0.000 0.851 366 N CB -0.153 38.397 38.487 0.104 0.000 0.976 366 N HN 1.512 nan 8.380 nan 0.000 0.465 367 G N -1.305 107.484 108.800 -0.020 0.000 2.176 367 G HA2 -0.263 3.707 3.960 0.018 0.000 0.253 367 G HA3 -0.263 3.707 3.960 0.018 0.000 0.253 367 G C -0.626 174.094 174.900 -0.301 0.000 0.979 367 G CA 0.316 45.341 45.100 -0.125 0.000 0.641 367 G HN 0.458 nan 8.290 nan 0.000 0.530 368 Y N -0.335 120.079 120.300 0.189 0.000 2.406 368 Y HA 0.640 5.201 4.550 0.018 0.000 0.340 368 Y C 0.626 176.533 175.900 0.011 0.000 0.975 368 Y CA -1.278 56.908 58.100 0.144 0.000 1.056 368 Y CB 1.456 39.974 38.460 0.096 0.000 1.210 368 Y HN 0.087 nan 8.280 nan 0.000 0.448 369 I N 3.531 124.180 120.570 0.132 0.000 2.337 369 I HA 0.235 4.416 4.170 0.018 0.000 0.291 369 I C 0.330 176.511 176.117 0.107 0.000 1.046 369 I CA -0.185 61.135 61.300 0.034 0.000 1.324 369 I CB 0.616 38.614 38.000 -0.004 0.000 1.409 369 I HN 0.619 nan 8.210 nan 0.000 0.494 370 S N 4.799 120.543 115.700 0.073 0.000 2.713 370 S HA 0.594 5.075 4.470 0.018 0.000 0.277 370 S C 1.172 175.810 174.600 0.064 0.000 1.168 370 S CA -0.223 58.014 58.200 0.062 0.000 0.994 370 S CB 1.646 64.869 63.200 0.037 0.000 1.054 370 S HN 0.655 nan 8.310 nan 0.000 0.555 371 A N 0.731 123.583 122.820 0.053 0.000 1.873 371 A HA 0.205 4.536 4.320 0.018 0.000 0.215 371 A C 2.334 179.953 177.584 0.059 0.000 1.186 371 A CA 1.686 53.757 52.037 0.056 0.000 0.616 371 A CB -1.693 17.333 19.000 0.043 0.000 0.823 371 A HN 1.301 nan 8.150 nan 0.000 0.442 372 A N -0.451 122.400 122.820 0.052 0.000 1.969 372 A HA -0.113 4.218 4.320 0.018 0.000 0.218 372 A C 1.892 179.524 177.584 0.080 0.000 1.169 372 A CA 1.563 53.647 52.037 0.079 0.000 0.635 372 A CB -0.425 18.613 19.000 0.063 0.000 0.810 372 A HN 0.640 nan 8.150 nan 0.000 0.445 373 E N -0.786 119.424 120.200 0.017 0.000 2.072 373 E HA -0.154 4.207 4.350 0.018 0.000 0.191 373 E C 1.905 178.521 176.600 0.028 0.000 0.985 373 E CA 1.052 57.441 56.400 -0.018 0.000 0.801 373 E CB -0.202 29.476 29.700 -0.035 0.000 0.750 373 E HN 0.481 nan 8.360 nan 0.000 0.452 374 L N 1.459 122.726 121.223 0.073 0.000 2.046 374 L HA -0.170 4.181 4.340 0.018 0.000 0.208 374 L C 2.238 179.131 176.870 0.038 0.000 1.077 374 L CA 1.766 56.663 54.840 0.095 0.000 0.747 374 L CB -0.387 41.763 42.059 0.151 0.000 0.896 374 L HN -0.060 nan 8.230 nan 0.000 0.432 375 R N -1.732 118.804 120.500 0.060 0.000 2.075 375 R HA -0.160 4.191 4.340 0.018 0.000 0.232 375 R C 2.394 178.711 176.300 0.028 0.000 1.126 375 R CA 1.369 57.493 56.100 0.039 0.000 0.963 375 R CB -0.378 29.949 30.300 0.045 0.000 0.858 375 R HN 0.572 nan 8.270 nan 0.000 0.435 376 H N -0.575 118.457 119.070 -0.064 0.000 2.352 376 H HA -0.119 4.448 4.556 0.018 0.000 0.299 376 H C 2.136 177.391 175.328 -0.122 0.000 1.097 376 H CA 1.830 57.830 56.048 -0.079 0.000 1.311 376 H CB 0.247 29.967 29.762 -0.070 0.000 1.377 376 H HN 0.085 nan 8.280 nan 0.000 0.504 377 V N 1.214 121.093 119.914 -0.057 0.000 2.270 377 V HA -0.285 3.846 4.120 0.018 0.000 0.245 377 V C 2.610 178.587 176.094 -0.195 0.000 1.043 377 V CA 1.680 63.851 62.300 -0.216 0.000 1.014 377 V CB -0.442 31.070 31.823 -0.520 0.000 0.645 377 V HN 0.377 nan 8.190 nan 0.000 0.447 378 M N -0.415 119.092 119.600 -0.155 0.000 2.213 378 M HA -0.157 4.334 4.480 0.018 0.000 0.263 378 M C 2.173 178.412 176.300 -0.102 0.000 1.062 378 M CA 1.947 57.182 55.300 -0.109 0.000 1.105 378 M CB -0.862 31.705 32.600 -0.055 0.000 1.385 378 M HN 0.372 nan 8.290 nan 0.000 0.417 379 T N 0.745 115.238 114.554 -0.101 0.000 2.732 379 T HA -0.058 4.303 4.350 0.018 0.000 0.261 379 T C 1.575 176.202 174.700 -0.121 0.000 1.040 379 T CA 1.370 63.402 62.100 -0.112 0.000 1.145 379 T CB -0.379 68.405 68.868 -0.140 0.000 0.866 379 T HN 0.363 nan 8.240 nan 0.000 0.427 380 N N 1.574 120.200 118.700 -0.124 0.000 2.205 380 N HA -0.032 4.718 4.740 0.018 0.000 0.186 380 N C 1.405 176.833 175.510 -0.136 0.000 1.015 380 N CA 0.569 53.551 53.050 -0.114 0.000 0.862 380 N CB -0.526 37.908 38.487 -0.088 0.000 0.986 380 N HN 0.182 nan 8.380 nan 0.000 0.429 381 L N 0.179 121.308 121.223 -0.156 0.000 2.551 381 L HA 0.094 4.445 4.340 0.018 0.000 0.228 381 L C 1.474 178.230 176.870 -0.190 0.000 1.153 381 L CA 0.795 55.514 54.840 -0.202 0.000 0.851 381 L CB -1.176 40.767 42.059 -0.193 0.000 0.959 381 L HN 0.412 nan 8.230 nan 0.000 0.451 382 G N -1.481 107.235 108.800 -0.140 0.000 2.159 382 G HA2 -0.257 3.714 3.960 0.018 0.000 0.256 382 G HA3 -0.257 3.714 3.960 0.018 0.000 0.256 382 G C 0.533 175.378 174.900 -0.092 0.000 0.977 382 G CA 0.153 45.184 45.100 -0.115 0.000 0.652 382 G HN 0.301 nan 8.290 nan 0.000 0.531 383 E N 0.477 120.626 120.200 -0.086 0.000 2.392 383 E HA 0.432 4.793 4.350 0.018 0.000 0.259 383 E C 0.418 176.987 176.600 -0.051 0.000 1.108 383 E CA 0.135 56.499 56.400 -0.059 0.000 0.916 383 E CB 0.544 30.216 29.700 -0.047 0.000 0.989 383 E HN 0.394 nan 8.360 nan 0.000 0.432 384 K N 1.932 122.309 120.400 -0.037 0.000 2.259 384 K HA 0.583 4.914 4.320 0.018 0.000 0.252 384 K C -0.698 175.889 176.600 -0.022 0.000 0.936 384 K CA -0.689 55.578 56.287 -0.032 0.000 0.810 384 K CB 1.373 33.855 32.500 -0.030 0.000 1.143 384 K HN 0.330 nan 8.250 nan 0.000 0.427 385 L N 1.669 122.880 121.223 -0.020 0.000 2.526 385 L HA 0.215 4.566 4.340 0.018 0.000 0.263 385 L C -0.069 176.796 176.870 -0.008 0.000 0.943 385 L CA -0.872 53.962 54.840 -0.011 0.000 0.859 385 L CB 2.394 44.449 42.059 -0.007 0.000 1.313 385 L HN 0.764 nan 8.230 nan 0.000 0.406 386 T N -2.825 111.727 114.554 -0.003 0.000 2.913 386 T HA 0.105 4.466 4.350 0.018 0.000 0.297 386 T C 0.738 175.440 174.700 0.004 0.000 1.029 386 T CA -0.604 61.496 62.100 -0.001 0.000 1.104 386 T CB 1.015 69.883 68.868 0.000 0.000 0.964 386 T HN 0.526 nan 8.240 nan 0.000 0.532 387 D N 2.084 122.487 120.400 0.005 0.000 2.158 387 D HA -0.126 4.524 4.640 0.018 0.000 0.197 387 D C 1.771 178.078 176.300 0.012 0.000 0.995 387 D CA 1.492 55.498 54.000 0.010 0.000 0.846 387 D CB -0.121 40.684 40.800 0.008 0.000 0.941 387 D HN 0.762 nan 8.370 nan 0.000 0.456 388 E N 0.509 120.714 120.200 0.009 0.000 2.204 388 E HA -0.089 4.272 4.350 0.018 0.000 0.194 388 E C 1.954 178.561 176.600 0.012 0.000 0.989 388 E CA 0.568 56.973 56.400 0.010 0.000 0.824 388 E CB -0.007 29.697 29.700 0.007 0.000 0.756 388 E HN 0.410 nan 8.360 nan 0.000 0.477 389 E N -0.352 119.855 120.200 0.012 0.000 2.046 389 E HA -0.115 4.246 4.350 0.018 0.000 0.190 389 E C 2.033 178.647 176.600 0.024 0.000 0.982 389 E CA 0.915 57.324 56.400 0.015 0.000 0.800 389 E CB 0.083 29.790 29.700 0.011 0.000 0.756 389 E HN 0.053 nan 8.360 nan 0.000 0.449 390 V N 1.975 121.904 119.914 0.025 0.000 2.255 390 V HA -0.278 3.853 4.120 0.018 0.000 0.247 390 V C 1.572 177.690 176.094 0.039 0.000 1.051 390 V CA 2.210 64.532 62.300 0.037 0.000 1.018 390 V CB -0.436 31.408 31.823 0.035 0.000 0.641 390 V HN 0.209 nan 8.190 nan 0.000 0.445 391 D N -0.653 119.765 120.400 0.030 0.000 2.178 391 D HA -0.170 4.481 4.640 0.018 0.000 0.201 391 D C 2.216 178.532 176.300 0.027 0.000 0.980 391 D CA 1.279 55.295 54.000 0.028 0.000 0.842 391 D CB -0.173 40.639 40.800 0.020 0.000 0.948 391 D HN 0.600 nan 8.370 nan 0.000 0.472 392 E N 0.065 120.280 120.200 0.024 0.000 2.107 392 E HA -0.124 4.236 4.350 0.018 0.000 0.191 392 E C 1.952 178.568 176.600 0.027 0.000 0.982 392 E CA 0.437 56.850 56.400 0.021 0.000 0.809 392 E CB -0.066 29.643 29.700 0.016 0.000 0.756 392 E HN 0.234 nan 8.360 nan 0.000 0.459 393 M N 0.634 120.256 119.600 0.035 0.000 2.080 393 M HA -0.191 4.299 4.480 0.018 0.000 0.260 393 M C 2.290 178.622 176.300 0.054 0.000 1.068 393 M CA 1.307 56.635 55.300 0.046 0.000 1.109 393 M CB -0.173 32.465 32.600 0.064 0.000 1.342 393 M HN 0.198 nan 8.290 nan 0.000 0.405 394 I N -0.551 120.055 120.570 0.059 0.000 2.394 394 I HA -0.257 3.924 4.170 0.018 0.000 0.251 394 I C 2.404 178.549 176.117 0.048 0.000 1.136 394 I CA 1.369 62.707 61.300 0.064 0.000 1.425 394 I CB -1.039 36.997 38.000 0.061 0.000 1.079 394 I HN 0.364 nan 8.210 nan 0.000 0.425 395 R N 1.114 121.635 120.500 0.035 0.000 2.073 395 R HA -0.226 4.125 4.340 0.018 0.000 0.234 395 R C 2.251 178.565 176.300 0.024 0.000 1.134 395 R CA 1.674 57.789 56.100 0.026 0.000 0.952 395 R CB -0.093 30.218 30.300 0.019 0.000 0.850 395 R HN 0.136 nan 8.270 nan 0.000 0.433 396 E N -0.131 120.083 120.200 0.023 0.000 2.058 396 E HA -0.170 4.191 4.350 0.018 0.000 0.194 396 E C 1.584 178.194 176.600 0.016 0.000 0.997 396 E CA 1.937 58.346 56.400 0.015 0.000 0.801 396 E CB -0.136 29.571 29.700 0.011 0.000 0.746 396 E HN 0.470 nan 8.360 nan 0.000 0.450 397 A N 0.137 122.975 122.820 0.030 0.000 1.984 397 A HA -0.028 4.303 4.320 0.018 0.000 0.214 397 A C 1.107 178.721 177.584 0.051 0.000 1.173 397 A CA 0.789 52.848 52.037 0.036 0.000 0.673 397 A CB -0.218 18.816 19.000 0.057 0.000 0.830 397 A HN 0.221 nan 8.150 nan 0.000 0.453 398 D N 0.621 121.054 120.400 0.054 0.000 2.662 398 D HA 0.148 4.798 4.640 0.018 0.000 0.228 398 D C 0.982 177.306 176.300 0.040 0.000 1.090 398 D CA 0.003 54.036 54.000 0.056 0.000 1.118 398 D CB -0.717 40.111 40.800 0.046 0.000 1.129 398 D HN 0.450 nan 8.370 nan 0.000 0.472 399 I N 0.940 121.534 120.570 0.040 0.000 2.052 399 I HA -0.318 3.863 4.170 0.018 0.000 0.235 399 I C 1.903 178.036 176.117 0.027 0.000 1.046 399 I CA 1.613 62.930 61.300 0.028 0.000 1.308 399 I CB -0.301 37.713 38.000 0.024 0.000 1.031 399 I HN 0.302 nan 8.210 nan 0.000 0.395 400 D N 1.292 121.713 120.400 0.034 0.000 2.403 400 D HA -0.010 4.641 4.640 0.018 0.000 0.227 400 D C 1.313 177.625 176.300 0.020 0.000 0.995 400 D CA 0.744 54.761 54.000 0.029 0.000 0.928 400 D CB -0.771 40.053 40.800 0.039 0.000 0.887 400 D HN 0.482 nan 8.370 nan 0.000 0.529 401 G N 1.650 110.462 108.800 0.020 0.000 2.338 401 G HA2 -0.271 3.700 3.960 0.018 0.000 0.296 401 G HA3 -0.271 3.700 3.960 0.018 0.000 0.296 401 G C 0.209 175.108 174.900 -0.001 0.000 1.040 401 G CA 0.396 45.503 45.100 0.011 0.000 1.004 401 G HN 0.606 nan 8.290 nan 0.000 0.509 402 D N -1.139 119.256 120.400 -0.009 0.000 2.424 402 D HA 0.392 5.043 4.640 0.018 0.000 0.220 402 D C 1.678 177.949 176.300 -0.049 0.000 1.150 402 D CA 0.138 54.113 54.000 -0.041 0.000 0.831 402 D CB -0.330 40.423 40.800 -0.078 0.000 0.981 402 D HN 1.464 nan 8.370 nan 0.000 0.500 403 G N 0.473 109.263 108.800 -0.017 0.000 2.179 403 G HA2 -0.284 3.686 3.960 0.018 0.000 0.260 403 G HA3 -0.284 3.686 3.960 0.018 0.000 0.260 403 G C 0.057 174.960 174.900 0.004 0.000 0.977 403 G CA 0.647 45.742 45.100 -0.008 0.000 0.641 403 G HN 0.741 nan 8.290 nan 0.000 0.533 404 Q N -1.526 118.280 119.800 0.009 0.000 2.590 404 Q HA 0.703 5.054 4.340 0.018 0.000 0.295 404 Q C -1.222 174.861 176.000 0.138 0.000 0.973 404 Q CA -1.170 54.669 55.803 0.060 0.000 0.768 404 Q CB 2.142 30.901 28.738 0.035 0.000 1.479 404 Q HN 0.445 nan 8.270 nan 0.000 0.419 405 V N 2.826 122.869 119.914 0.215 0.000 2.328 405 V HA 0.277 4.408 4.120 0.018 0.000 0.278 405 V C -0.409 175.935 176.094 0.417 0.000 1.021 405 V CA -0.751 61.711 62.300 0.270 0.000 0.838 405 V CB 0.316 32.281 31.823 0.236 0.000 0.999 405 V HN 0.828 nan 8.190 nan 0.000 0.447 406 N N 3.312 122.270 118.700 0.430 0.000 2.366 406 N HA 0.097 4.848 4.740 0.018 0.000 0.277 406 N C 0.913 176.624 175.510 0.336 0.000 1.275 406 N CA -0.563 52.723 53.050 0.394 0.000 0.964 406 N CB 0.357 39.009 38.487 0.276 0.000 1.167 406 N HN 0.461 nan 8.380 nan 0.000 0.568 407 Y N -0.519 119.640 120.300 -0.235 0.000 2.181 407 Y HA -0.135 4.426 4.550 0.018 0.000 0.288 407 Y C 1.835 177.681 175.900 -0.090 0.000 1.146 407 Y CA 1.862 59.622 58.100 -0.568 0.000 1.164 407 Y CB -0.143 37.774 38.460 -0.905 0.000 0.982 407 Y HN 0.670 nan 8.280 nan 0.000 0.515 408 E N 0.021 120.177 120.200 -0.074 0.000 2.031 408 E HA -0.247 4.114 4.350 0.018 0.000 0.193 408 E C 2.087 178.639 176.600 -0.080 0.000 0.994 408 E CA 1.720 58.063 56.400 -0.095 0.000 0.800 408 E CB -0.196 29.508 29.700 0.007 0.000 0.752 408 E HN 0.597 nan 8.360 nan 0.000 0.447 409 E N 0.003 120.218 120.200 0.024 0.000 2.118 409 E HA -0.208 4.153 4.350 0.018 0.000 0.195 409 E C 1.807 178.435 176.600 0.047 0.000 0.992 409 E CA 0.942 57.371 56.400 0.049 0.000 0.804 409 E CB -0.173 29.593 29.700 0.111 0.000 0.741 409 E HN 0.218 nan 8.360 nan 0.000 0.458 410 F N 0.617 120.520 119.950 -0.079 0.000 2.146 410 F HA -0.204 4.334 4.527 0.019 0.000 0.298 410 F C 2.104 177.777 175.800 -0.212 0.000 1.096 410 F CA 0.961 58.897 58.000 -0.107 0.000 1.275 410 F CB -0.084 38.951 39.000 0.059 0.000 1.008 410 F HN -0.191 nan 8.300 nan 0.000 0.480 411 V N 0.456 120.222 119.914 -0.247 0.000 2.261 411 V HA -0.340 3.791 4.120 0.018 0.000 0.246 411 V C 2.030 177.976 176.094 -0.247 0.000 1.047 411 V CA 2.400 64.501 62.300 -0.331 0.000 1.015 411 V CB -0.714 30.849 31.823 -0.433 0.000 0.642 411 V HN 0.391 nan 8.190 nan 0.000 0.446 412 Q N -1.270 118.423 119.800 -0.179 0.000 2.482 412 Q HA -0.035 4.316 4.340 0.018 0.000 0.209 412 Q C 1.798 177.721 176.000 -0.128 0.000 0.961 412 Q CA 0.870 56.598 55.803 -0.124 0.000 0.945 412 Q CB -0.057 28.633 28.738 -0.080 0.000 1.012 412 Q HN 0.560 nan 8.270 nan 0.000 0.515 413 M N -0.887 118.605 119.600 -0.181 0.000 2.567 413 M HA 0.148 4.639 4.480 0.018 0.000 0.261 413 M C 1.059 177.195 176.300 -0.274 0.000 1.180 413 M CA 1.070 56.256 55.300 -0.189 0.000 1.143 413 M CB 0.519 33.023 32.600 -0.161 0.000 1.319 413 M HN 0.063 nan 8.290 nan 0.000 0.490 414 M N 0.539 119.899 119.600 -0.400 0.000 2.556 414 M HA 0.179 4.670 4.480 0.018 0.000 0.245 414 M C 0.437 176.603 176.300 -0.223 0.000 1.128 414 M CA 0.528 55.581 55.300 -0.413 0.000 1.069 414 M CB -1.238 30.974 32.600 -0.647 0.000 1.469 414 M HN 0.360 nan 8.290 nan 0.000 0.494 415 T N -1.021 113.431 114.554 -0.171 0.000 3.766 415 T HA 0.607 4.968 4.350 0.018 0.000 0.327 415 T C 0.350 175.001 174.700 -0.081 0.000 1.595 415 T CA -0.369 61.667 62.100 -0.107 0.000 1.204 415 T CB -0.263 68.552 68.868 -0.089 0.000 1.245 415 T HN 0.225 nan 8.240 nan 0.000 0.875 416 A N 2.538 125.308 122.820 -0.085 0.000 3.253 416 A HA 0.497 4.827 4.320 0.018 0.000 0.290 416 A C 0.508 178.047 177.584 -0.075 0.000 0.950 416 A CA -0.985 51.008 52.037 -0.073 0.000 0.986 416 A CB 0.038 18.986 19.000 -0.086 0.000 1.104 416 A HN 0.622 nan 8.150 nan 0.000 0.481 417 K N 0.000 120.385 120.400 -0.025 0.000 2.780 417 K HA 0.000 4.331 4.320 0.018 0.000 0.191 417 K CA 0.000 56.311 56.287 0.040 0.000 0.838 417 K CB 0.000 32.536 32.500 0.060 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543