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 1iej_1_A DATA FIRST_RESID 4 DATA SEQUENCE KSVIRWcTIS SPEEKKcNNL RDLTQQERIS LTcVQKATYL DcIKAIANNE DATA SEQUENCE ADAITLDGGQ VFEAGLAPYK LKPIAAEVYE HTEGSTTSYY AVAVVKKGTE DATA SEQUENCE FTVNDLQGKT ScHTGLGRSA GWNIPIGTLL HRGAIEWEGI ESGSVEQAVA DATA SEQUENCE KFFSAScVPG ATIEQKLcRQ cKGDPKTKcA RNAPYSGYSG AFHcLKDGKG DATA SEQUENCE DVAFVKHTTV NENAPDQKDE YELLcLDGSR QPVDNYKTcN WARVAAHAVV DATA SEQUENCE ARDDNKVEDI WSFLSKAQSD FGVDTKSDFH LFGPPGKKDP VLKDLLFKDS DATA SEQUENCE AIMLKRVPSL MDSQLYLGFE YYSAIQSMR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.021 0.000 0.988 4 K CA 0.000 56.299 56.287 0.021 0.000 0.838 4 K CB 0.000 32.514 32.500 0.024 0.000 1.064 5 S N 1.553 117.270 115.700 0.029 0.000 2.541 5 S HA 0.595 5.066 4.470 0.002 0.000 0.283 5 S C -0.593 174.020 174.600 0.020 0.000 1.196 5 S CA -0.563 57.652 58.200 0.026 0.000 1.062 5 S CB 1.426 64.648 63.200 0.037 0.000 1.009 5 S HN 0.169 nan 8.310 nan 0.000 0.502 6 V N 5.556 125.472 119.914 0.003 0.000 2.628 6 V HA 0.560 4.681 4.120 0.002 0.000 0.306 6 V C -0.082 175.989 176.094 -0.039 0.000 1.045 6 V CA -0.856 61.430 62.300 -0.023 0.000 0.905 6 V CB 1.462 33.270 31.823 -0.024 0.000 0.997 6 V HN 0.900 nan 8.190 nan 0.000 0.436 7 I N 1.539 122.053 120.570 -0.093 0.000 2.562 7 I HA 0.717 4.888 4.170 0.002 0.000 0.301 7 I C -0.198 175.877 176.117 -0.070 0.000 1.003 7 I CA -0.769 60.486 61.300 -0.075 0.000 1.127 7 I CB 1.580 39.535 38.000 -0.074 0.000 1.304 7 I HN 0.428 nan 8.210 nan 0.000 0.446 8 R N 5.148 125.626 120.500 -0.037 0.000 2.246 8 R HA 0.304 4.645 4.340 0.002 0.000 0.332 8 R C -1.207 175.094 176.300 0.002 0.000 0.974 8 R CA -0.440 55.650 56.100 -0.017 0.000 0.837 8 R CB 1.147 31.425 30.300 -0.037 0.000 1.145 8 R HN 0.653 nan 8.270 nan 0.000 0.467 9 W N 4.204 125.444 121.300 -0.100 0.000 2.316 9 W HA 0.245 4.906 4.660 0.001 0.000 0.321 9 W C -0.547 175.939 176.519 -0.055 0.000 1.203 9 W CA -0.715 56.588 57.345 -0.070 0.000 1.214 9 W CB 1.563 30.982 29.460 -0.069 0.000 1.169 9 W HN 0.428 nan 8.180 nan 0.000 0.561 10 c N 6.095 124.541 118.600 -0.257 0.000 2.281 10 c HA 0.559 5.130 4.570 0.002 0.000 0.325 10 c C 0.589 174.695 174.090 0.026 0.000 1.282 10 c CA -0.034 56.234 56.329 -0.103 0.000 1.640 10 c CB -0.229 42.172 42.510 -0.182 0.000 2.288 10 c HN 0.625 nan 8.230 nan 0.000 0.507 11 T N 2.641 117.252 114.554 0.095 0.000 2.940 11 T HA 0.668 5.018 4.350 0.002 0.000 0.288 11 T C 0.002 174.736 174.700 0.058 0.000 1.033 11 T CA -0.675 61.496 62.100 0.120 0.000 1.033 11 T CB 1.408 70.350 68.868 0.124 0.000 1.079 11 T HN 0.782 nan 8.240 nan 0.000 0.496 12 I N -0.997 119.610 120.570 0.061 0.000 3.817 12 I HA 0.511 4.682 4.170 0.002 0.000 0.325 12 I C -0.000 176.140 176.117 0.038 0.000 1.550 12 I CA -0.678 60.648 61.300 0.044 0.000 1.100 12 I CB -0.066 37.974 38.000 0.066 0.000 1.216 12 I HN 0.851 nan 8.210 nan 0.000 0.481 13 S N -1.971 113.751 115.700 0.036 0.000 2.595 13 S HA 0.488 4.959 4.470 0.002 0.000 0.270 13 S C 0.210 174.824 174.600 0.024 0.000 1.145 13 S CA -0.063 58.153 58.200 0.027 0.000 0.825 13 S CB 1.040 64.257 63.200 0.030 0.000 1.107 13 S HN -0.034 nan 8.310 nan 0.000 0.461 14 S N 1.369 117.078 115.700 0.015 0.000 2.355 14 S HA 0.065 4.536 4.470 0.002 0.000 0.222 14 S C -1.188 173.422 174.600 0.016 0.000 1.031 14 S CA 1.799 60.007 58.200 0.013 0.000 0.993 14 S CB -1.459 61.745 63.200 0.006 0.000 0.859 14 S HN 0.705 nan 8.310 nan 0.000 0.453 15 P HA -0.105 nan 4.420 nan 0.000 0.216 15 P C 1.282 178.598 177.300 0.027 0.000 1.150 15 P CA 1.033 64.145 63.100 0.019 0.000 0.843 15 P CB 0.011 31.721 31.700 0.017 0.000 0.787 16 E N -0.621 119.598 120.200 0.032 0.000 2.051 16 E HA -0.235 4.116 4.350 0.002 0.000 0.192 16 E C 2.020 178.644 176.600 0.040 0.000 0.991 16 E CA 1.086 57.509 56.400 0.039 0.000 0.799 16 E CB -0.207 29.525 29.700 0.054 0.000 0.748 16 E HN 0.193 nan 8.360 nan 0.000 0.449 17 E N 1.408 121.631 120.200 0.037 0.000 2.150 17 E HA -0.184 4.167 4.350 0.002 0.000 0.193 17 E C 1.862 178.474 176.600 0.020 0.000 0.985 17 E CA 1.245 57.665 56.400 0.033 0.000 0.814 17 E CB -0.027 29.688 29.700 0.025 0.000 0.752 17 E HN 0.043 nan 8.360 nan 0.000 0.466 18 K N 0.466 120.878 120.400 0.020 0.000 2.057 18 K HA -0.193 4.127 4.320 0.002 0.000 0.206 18 K C 2.200 178.818 176.600 0.030 0.000 1.050 18 K CA 1.555 57.852 56.287 0.017 0.000 0.935 18 K CB -0.140 32.372 32.500 0.019 0.000 0.715 18 K HN 0.025 nan 8.250 nan 0.000 0.439 19 K N 0.396 120.828 120.400 0.053 0.000 2.057 19 K HA -0.175 4.146 4.320 0.002 0.000 0.207 19 K C 2.247 178.897 176.600 0.084 0.000 1.049 19 K CA 1.549 57.906 56.287 0.117 0.000 0.931 19 K CB -0.302 32.258 32.500 0.100 0.000 0.714 19 K HN 0.304 nan 8.250 nan 0.000 0.440 20 c N 1.549 120.157 118.600 0.013 0.000 2.446 20 c HA -0.012 4.559 4.570 0.002 0.000 0.277 20 c C 2.284 176.329 174.090 -0.075 0.000 1.275 20 c CA 0.915 57.217 56.329 -0.046 0.000 1.727 20 c CB -1.183 41.319 42.510 -0.012 0.000 2.010 20 c HN 0.531 nan 8.230 nan 0.000 0.486 21 N N 1.459 120.128 118.700 -0.052 0.000 2.396 21 N HA -0.051 4.690 4.740 0.002 0.000 0.180 21 N C 1.278 176.715 175.510 -0.121 0.000 1.028 21 N CA 0.928 53.936 53.050 -0.069 0.000 0.893 21 N CB -0.581 37.883 38.487 -0.038 0.000 0.967 21 N HN 0.608 nan 8.380 nan 0.000 0.440 22 N N 0.844 119.458 118.700 -0.142 0.000 2.216 22 N HA -0.075 4.666 4.740 0.002 0.000 0.183 22 N C 1.697 176.874 175.510 -0.554 0.000 1.017 22 N CA 0.298 53.199 53.050 -0.248 0.000 0.861 22 N CB -0.369 38.035 38.487 -0.139 0.000 0.986 22 N HN 0.171 nan 8.380 nan 0.000 0.428 23 L N 1.597 122.413 121.223 -0.678 0.000 2.141 23 L HA 0.015 4.356 4.340 0.002 0.000 0.209 23 L C 2.312 178.973 176.870 -0.349 0.000 1.094 23 L CA 1.363 55.710 54.840 -0.822 0.000 0.763 23 L CB -0.432 41.313 42.059 -0.522 0.000 0.908 23 L HN 0.058 nan 8.230 nan 0.000 0.437 24 R N -0.431 119.945 120.500 -0.206 0.000 2.083 24 R HA -0.189 4.152 4.340 0.002 0.000 0.237 24 R C 1.671 177.908 176.300 -0.105 0.000 1.137 24 R CA 2.054 58.090 56.100 -0.106 0.000 0.951 24 R CB -0.426 29.823 30.300 -0.085 0.000 0.851 24 R HN 0.402 nan 8.270 nan 0.000 0.434 25 D N 0.587 120.899 120.400 -0.147 0.000 2.219 25 D HA -0.114 4.527 4.640 0.002 0.000 0.205 25 D C 1.830 178.060 176.300 -0.116 0.000 0.970 25 D CA 0.884 54.815 54.000 -0.115 0.000 0.851 25 D CB -0.017 40.714 40.800 -0.116 0.000 0.943 25 D HN 0.332 nan 8.370 nan 0.000 0.488 26 L N 0.358 121.462 121.223 -0.199 0.000 2.554 26 L HA 0.029 4.370 4.340 0.002 0.000 0.226 26 L C 1.451 178.321 176.870 0.001 0.000 1.137 26 L CA 0.878 55.634 54.840 -0.140 0.000 0.863 26 L CB -0.030 41.805 42.059 -0.374 0.000 0.985 26 L HN 0.075 nan 8.230 nan 0.000 0.451 27 T N -6.103 108.456 114.554 0.009 0.000 3.200 27 T HA 0.093 4.444 4.350 0.002 0.000 0.284 27 T C 1.322 176.067 174.700 0.076 0.000 1.009 27 T CA -0.434 61.723 62.100 0.095 0.000 0.907 27 T CB 0.378 69.391 68.868 0.241 0.000 1.120 27 T HN -0.039 nan 8.240 nan 0.000 0.534 28 Q N 1.445 121.261 119.800 0.027 0.000 2.291 28 Q HA 0.019 4.360 4.340 0.002 0.000 0.206 28 Q C 1.612 177.625 176.000 0.022 0.000 0.976 28 Q CA 1.306 57.120 55.803 0.018 0.000 0.875 28 Q CB -0.098 28.638 28.738 -0.003 0.000 0.927 28 Q HN 0.717 nan 8.270 nan 0.000 0.450 29 Q N -0.098 119.716 119.800 0.023 0.000 2.280 29 Q HA 0.037 4.377 4.340 0.002 0.000 0.201 29 Q C -0.257 175.755 176.000 0.020 0.000 0.890 29 Q CA -0.051 55.762 55.803 0.016 0.000 0.947 29 Q CB 0.690 29.432 28.738 0.007 0.000 1.081 29 Q HN 0.139 nan 8.270 nan 0.000 0.502 30 E N 0.225 120.449 120.200 0.039 0.000 2.283 30 E HA 0.118 4.469 4.350 0.002 0.000 0.267 30 E C 0.261 176.891 176.600 0.050 0.000 1.045 30 E CA -0.256 56.168 56.400 0.040 0.000 0.884 30 E CB 0.816 30.555 29.700 0.064 0.000 1.106 30 E HN 0.038 nan 8.360 nan 0.000 0.408 31 R N 0.766 121.290 120.500 0.041 0.000 2.148 31 R HA 0.031 4.372 4.340 0.002 0.000 0.227 31 R C 0.262 176.602 176.300 0.067 0.000 1.103 31 R CA 0.873 56.999 56.100 0.043 0.000 0.983 31 R CB 0.176 30.494 30.300 0.030 0.000 0.874 31 R HN 0.424 nan 8.270 nan 0.000 0.451 32 I N 0.473 121.111 120.570 0.112 0.000 2.410 32 I HA 0.138 4.309 4.170 0.002 0.000 0.286 32 I C -0.245 176.006 176.117 0.223 0.000 1.009 32 I CA -0.439 60.954 61.300 0.155 0.000 1.111 32 I CB 1.944 40.069 38.000 0.208 0.000 1.262 32 I HN -0.045 nan 8.210 nan 0.000 0.443 33 S N 5.620 121.383 115.700 0.105 0.000 2.758 33 S HA 0.792 5.263 4.470 0.002 0.000 0.292 33 S C -0.913 173.625 174.600 -0.103 0.000 1.131 33 S CA -0.474 57.765 58.200 0.065 0.000 0.997 33 S CB 1.531 64.749 63.200 0.029 0.000 1.111 33 S HN 0.433 nan 8.310 nan 0.000 0.552 34 L N 1.733 122.879 121.223 -0.128 0.000 2.422 34 L HA 0.765 5.105 4.340 0.002 0.000 0.264 34 L C -0.594 176.210 176.870 -0.110 0.000 0.984 34 L CA 0.037 54.728 54.840 -0.248 0.000 0.819 34 L CB 2.082 43.924 42.059 -0.362 0.000 1.330 34 L HN 0.881 nan 8.230 nan 0.000 0.410 35 T N 0.330 114.839 114.554 -0.076 0.000 2.901 35 T HA 0.750 5.101 4.350 0.002 0.000 0.293 35 T C -1.007 173.695 174.700 0.004 0.000 1.084 35 T CA -0.701 61.379 62.100 -0.034 0.000 1.008 35 T CB 1.430 70.282 68.868 -0.025 0.000 1.170 35 T HN 0.676 nan 8.240 nan 0.000 0.509 36 c N 2.128 120.737 118.600 0.015 0.000 2.431 36 c HA 0.835 5.406 4.570 0.002 0.000 0.321 36 c C 0.140 174.249 174.090 0.032 0.000 1.202 36 c CA -0.789 55.571 56.329 0.052 0.000 1.398 36 c CB 0.529 43.066 42.510 0.044 0.000 2.047 36 c HN 0.977 nan 8.230 nan 0.000 0.465 37 V N 1.533 121.468 119.914 0.035 0.000 2.715 37 V HA 0.698 4.819 4.120 0.002 0.000 0.310 37 V C -0.766 175.337 176.094 0.015 0.000 1.054 37 V CA -0.482 61.824 62.300 0.010 0.000 0.928 37 V CB 1.743 33.559 31.823 -0.012 0.000 1.007 37 V HN 0.936 nan 8.190 nan 0.000 0.437 38 Q N 2.523 122.326 119.800 0.005 0.000 2.333 38 Q HA 0.549 4.890 4.340 0.002 0.000 0.267 38 Q C -1.162 174.831 176.000 -0.012 0.000 1.012 38 Q CA -0.853 54.953 55.803 0.006 0.000 0.824 38 Q CB 1.935 30.679 28.738 0.010 0.000 1.290 38 Q HN 0.819 nan 8.270 nan 0.000 0.449 39 K N 1.188 121.576 120.400 -0.019 0.000 2.352 39 K HA 0.501 4.822 4.320 0.002 0.000 0.240 39 K C 0.213 176.793 176.600 -0.033 0.000 1.017 39 K CA -0.153 56.112 56.287 -0.038 0.000 0.851 39 K CB 1.585 34.046 32.500 -0.064 0.000 1.261 39 K HN 0.689 nan 8.250 nan 0.000 0.451 40 A N 0.489 123.281 122.820 -0.046 0.000 1.898 40 A HA -0.065 4.256 4.320 0.002 0.000 0.216 40 A C 0.985 178.544 177.584 -0.042 0.000 1.181 40 A CA 2.152 54.164 52.037 -0.041 0.000 0.620 40 A CB -0.317 18.654 19.000 -0.049 0.000 0.819 40 A HN 0.777 nan 8.150 nan 0.000 0.442 41 T N -5.777 108.728 114.554 -0.082 0.000 2.812 41 T HA 0.425 4.776 4.350 0.002 0.000 0.294 41 T C 0.633 175.241 174.700 -0.153 0.000 1.159 41 T CA 0.058 62.105 62.100 -0.088 0.000 1.008 41 T CB 0.518 69.286 68.868 -0.166 0.000 1.289 41 T HN 0.635 nan 8.240 nan 0.000 0.514 42 Y N 0.624 120.887 120.300 -0.061 0.000 2.333 42 Y HA 0.117 4.668 4.550 0.001 0.000 0.290 42 Y C 1.868 177.700 175.900 -0.113 0.000 1.144 42 Y CA 0.900 58.955 58.100 -0.076 0.000 1.228 42 Y CB -0.701 37.723 38.460 -0.060 0.000 0.985 42 Y HN 0.439 nan 8.280 nan 0.000 0.542 43 L N 1.230 121.695 121.223 -1.263 0.000 2.109 43 L HA -0.101 4.240 4.340 0.002 0.000 0.207 43 L C 1.724 178.305 176.870 -0.482 0.000 1.086 43 L CA 1.697 56.001 54.840 -0.893 0.000 0.760 43 L CB -0.781 40.810 42.059 -0.781 0.000 0.910 43 L HN 0.228 nan 8.230 nan 0.000 0.437 44 D N -1.231 118.955 120.400 -0.358 0.000 2.178 44 D HA -0.174 4.467 4.640 0.002 0.000 0.202 44 D C 2.217 178.394 176.300 -0.204 0.000 0.974 44 D CA 1.464 55.328 54.000 -0.226 0.000 0.841 44 D CB -0.113 40.591 40.800 -0.159 0.000 0.953 44 D HN 0.429 nan 8.370 nan 0.000 0.478 45 c N 0.514 118.989 118.600 -0.208 0.000 2.457 45 c HA 0.015 4.586 4.570 0.002 0.000 0.278 45 c C 2.852 176.815 174.090 -0.213 0.000 1.309 45 c CA -0.198 56.027 56.329 -0.173 0.000 1.735 45 c CB -0.794 41.637 42.510 -0.132 0.000 1.992 45 c HN 0.319 nan 8.230 nan 0.000 0.493 46 I N 0.848 121.247 120.570 -0.285 0.000 2.226 46 I HA -0.233 3.938 4.170 0.002 0.000 0.245 46 I C 2.492 178.351 176.117 -0.429 0.000 1.100 46 I CA 1.580 62.656 61.300 -0.374 0.000 1.374 46 I CB -0.382 37.302 38.000 -0.528 0.000 1.057 46 I HN 0.365 nan 8.210 nan 0.000 0.413 47 K N 0.773 120.917 120.400 -0.425 0.000 2.026 47 K HA -0.148 4.173 4.320 0.002 0.000 0.208 47 K C 2.273 178.811 176.600 -0.104 0.000 1.048 47 K CA 1.556 57.709 56.287 -0.223 0.000 0.929 47 K CB -0.296 32.123 32.500 -0.135 0.000 0.713 47 K HN 0.307 nan 8.250 nan 0.000 0.439 48 A N 1.354 124.102 122.820 -0.121 0.000 1.902 48 A HA -0.157 4.164 4.320 0.002 0.000 0.217 48 A C 2.133 179.669 177.584 -0.080 0.000 1.181 48 A CA 1.363 53.349 52.037 -0.086 0.000 0.623 48 A CB -0.614 18.329 19.000 -0.094 0.000 0.818 48 A HN 0.182 nan 8.150 nan 0.000 0.443 49 I N -0.256 120.249 120.570 -0.109 0.000 2.179 49 I HA -0.261 3.910 4.170 0.002 0.000 0.242 49 I C 2.917 179.005 176.117 -0.048 0.000 1.088 49 I CA 1.110 62.352 61.300 -0.096 0.000 1.357 49 I CB -0.366 37.554 38.000 -0.132 0.000 1.051 49 I HN 0.340 nan 8.210 nan 0.000 0.409 50 A N 0.414 123.221 122.820 -0.021 0.000 2.070 50 A HA -0.200 4.121 4.320 0.002 0.000 0.220 50 A C 1.797 179.404 177.584 0.040 0.000 1.159 50 A CA 1.880 53.949 52.037 0.053 0.000 0.656 50 A CB -0.798 18.323 19.000 0.202 0.000 0.800 50 A HN 0.464 nan 8.150 nan 0.000 0.453 51 N N -0.172 118.537 118.700 0.015 0.000 2.322 51 N HA 0.026 4.767 4.740 0.002 0.000 0.194 51 N C 0.217 175.722 175.510 -0.008 0.000 1.126 51 N CA 0.116 53.170 53.050 0.007 0.000 0.845 51 N CB 0.006 38.494 38.487 0.002 0.000 0.976 51 N HN 0.372 nan 8.380 nan 0.000 0.475 52 N N 0.567 119.257 118.700 -0.017 0.000 2.754 52 N HA -0.201 4.540 4.740 0.002 0.000 0.248 52 N C -0.414 175.080 175.510 -0.026 0.000 1.093 52 N CA 0.719 53.756 53.050 -0.021 0.000 0.699 52 N CB -0.850 37.630 38.487 -0.011 0.000 1.016 52 N HN 0.558 nan 8.380 nan 0.000 0.552 53 E N -1.169 119.010 120.200 -0.036 0.000 2.473 53 E HA 0.365 4.716 4.350 0.002 0.000 0.204 53 E C 0.468 177.039 176.600 -0.049 0.000 0.994 53 E CA 0.518 56.895 56.400 -0.038 0.000 0.945 53 E CB 0.671 30.349 29.700 -0.037 0.000 0.990 53 E HN 0.468 nan 8.360 nan 0.000 0.493 54 A N 0.221 123.001 122.820 -0.066 0.000 2.602 54 A HA 0.412 4.733 4.320 0.002 0.000 0.290 54 A C -0.962 176.557 177.584 -0.108 0.000 1.114 54 A CA -0.679 51.303 52.037 -0.091 0.000 0.683 54 A CB 1.249 20.177 19.000 -0.120 0.000 1.281 54 A HN -0.064 nan 8.150 nan 0.000 0.416 55 D N -0.527 119.788 120.400 -0.142 0.000 2.469 55 D HA 0.458 5.098 4.640 0.002 0.000 0.240 55 D C 0.391 176.554 176.300 -0.228 0.000 1.087 55 D CA 1.406 55.324 54.000 -0.137 0.000 0.876 55 D CB 1.248 42.000 40.800 -0.080 0.000 1.160 55 D HN 0.933 nan 8.370 nan 0.000 0.497 56 A N 0.517 123.073 122.820 -0.441 0.000 2.604 56 A HA 0.714 5.035 4.320 0.002 0.000 0.295 56 A C -1.701 175.169 177.584 -1.190 0.000 1.067 56 A CA -0.562 51.042 52.037 -0.721 0.000 0.683 56 A CB 1.726 20.229 19.000 -0.828 0.000 1.281 56 A HN 0.060 nan 8.150 nan 0.000 0.407 57 I N 0.376 120.431 120.570 -0.858 0.000 2.842 57 I HA 0.526 4.697 4.170 0.002 0.000 0.297 57 I C -1.006 175.036 176.117 -0.126 0.000 1.380 57 I CA -0.179 60.770 61.300 -0.586 0.000 1.018 57 I CB 2.384 40.205 38.000 -0.299 0.000 1.311 57 I HN 0.667 nan 8.210 nan 0.000 0.439 58 T N 7.026 121.657 114.554 0.130 0.000 2.845 58 T HA 0.613 4.964 4.350 0.002 0.000 0.288 58 T C -0.449 174.341 174.700 0.149 0.000 0.980 58 T CA -0.332 61.900 62.100 0.220 0.000 1.071 58 T CB 0.884 69.925 68.868 0.288 0.000 0.941 58 T HN 0.301 nan 8.240 nan 0.000 0.487 59 L N 2.106 123.400 121.223 0.118 0.000 2.401 59 L HA 0.466 4.807 4.340 0.002 0.000 0.266 59 L C 0.027 176.791 176.870 -0.177 0.000 0.991 59 L CA -1.249 53.587 54.840 -0.006 0.000 0.818 59 L CB 2.239 44.299 42.059 0.001 0.000 1.321 59 L HN 0.607 nan 8.230 nan 0.000 0.413 60 D N 1.010 121.117 120.400 -0.489 0.000 2.400 60 D HA 0.097 4.738 4.640 0.002 0.000 0.238 60 D C 1.329 177.545 176.300 -0.141 0.000 1.157 60 D CA 0.765 54.288 54.000 -0.794 0.000 0.889 60 D CB 1.642 42.147 40.800 -0.491 0.000 1.199 60 D HN 0.614 nan 8.370 nan 0.000 0.436 61 G N 2.008 110.872 108.800 0.107 0.000 2.513 61 G HA2 -0.289 3.672 3.960 0.002 0.000 0.219 61 G HA3 -0.289 3.672 3.960 0.002 0.000 0.219 61 G C 1.431 176.499 174.900 0.280 0.000 1.160 61 G CA 0.890 46.178 45.100 0.313 0.000 0.767 61 G HN 0.650 nan 8.290 nan 0.000 0.571 62 G N 0.004 108.927 108.800 0.205 0.000 2.450 62 G HA2 -0.161 3.800 3.960 0.002 0.000 0.220 62 G HA3 -0.161 3.800 3.960 0.002 0.000 0.220 62 G C 1.815 176.768 174.900 0.088 0.000 1.130 62 G CA 1.137 46.302 45.100 0.109 0.000 0.760 62 G HN 0.562 nan 8.290 nan 0.000 0.557 63 Q N -0.425 119.367 119.800 -0.013 0.000 2.331 63 Q HA 0.142 4.483 4.340 0.002 0.000 0.203 63 Q C 2.662 178.716 176.000 0.091 0.000 0.944 63 Q CA 0.255 56.029 55.803 -0.047 0.000 0.892 63 Q CB 0.158 28.697 28.738 -0.332 0.000 0.983 63 Q HN 0.356 nan 8.270 nan 0.000 0.482 64 V N 0.814 120.799 119.914 0.120 0.000 2.407 64 V HA -0.252 3.869 4.120 0.002 0.000 0.248 64 V C 1.863 178.064 176.094 0.178 0.000 1.055 64 V CA 1.743 64.129 62.300 0.144 0.000 1.049 64 V CB -0.545 31.396 31.823 0.197 0.000 0.662 64 V HN 0.350 nan 8.190 nan 0.000 0.455 65 F N 1.470 121.473 119.950 0.088 0.000 2.065 65 F HA -0.241 4.287 4.527 0.002 0.000 0.298 65 F C 2.412 178.252 175.800 0.067 0.000 1.112 65 F CA 2.349 60.376 58.000 0.044 0.000 1.212 65 F CB -0.219 38.704 39.000 -0.128 0.000 0.975 65 F HN 0.213 nan 8.300 nan 0.000 0.476 66 E N 0.058 120.377 120.200 0.197 0.000 2.150 66 E HA -0.141 4.210 4.350 0.002 0.000 0.193 66 E C 2.288 178.957 176.600 0.115 0.000 0.985 66 E CA 0.797 57.287 56.400 0.150 0.000 0.814 66 E CB -0.373 29.496 29.700 0.282 0.000 0.752 66 E HN 0.524 nan 8.360 nan 0.000 0.466 67 A N 1.021 123.897 122.820 0.094 0.000 2.015 67 A HA -0.044 4.277 4.320 0.002 0.000 0.219 67 A C 2.317 179.958 177.584 0.096 0.000 1.163 67 A CA 1.399 53.477 52.037 0.069 0.000 0.646 67 A CB -0.626 18.391 19.000 0.029 0.000 0.806 67 A HN 0.334 nan 8.150 nan 0.000 0.448 68 G N -0.810 108.009 108.800 0.031 0.000 2.712 68 G HA2 0.275 4.236 3.960 0.002 0.000 0.212 68 G HA3 0.275 4.236 3.960 0.002 0.000 0.212 68 G C 0.609 175.497 174.900 -0.021 0.000 1.142 68 G CA -0.164 44.941 45.100 0.008 0.000 0.789 68 G HN 0.405 nan 8.290 nan 0.000 0.535 69 L N 0.984 122.182 121.223 -0.042 0.000 2.436 69 L HA 0.488 4.829 4.340 0.002 0.000 0.265 69 L C 1.022 177.851 176.870 -0.068 0.000 1.168 69 L CA -0.898 53.898 54.840 -0.072 0.000 0.815 69 L CB 0.948 42.952 42.059 -0.092 0.000 1.109 69 L HN 0.081 nan 8.230 nan 0.000 0.462 70 A N 3.565 126.316 122.820 -0.115 0.000 2.498 70 A HA 0.256 4.577 4.320 0.002 0.000 0.239 70 A C -1.275 176.079 177.584 -0.383 0.000 1.068 70 A CA -0.783 51.140 52.037 -0.189 0.000 0.766 70 A CB -0.237 18.689 19.000 -0.122 0.000 1.003 70 A HN 0.712 nan 8.150 nan 0.000 0.497 71 P HA -0.005 nan 4.420 nan 0.000 0.251 71 P C 0.363 177.471 177.300 -0.320 0.000 1.223 71 P CA 0.747 63.590 63.100 -0.428 0.000 0.796 71 P CB 0.060 31.538 31.700 -0.369 0.000 1.068 72 Y N 1.916 122.198 120.300 -0.030 0.000 2.109 72 Y HA -0.040 4.511 4.550 0.001 0.000 0.285 72 Y C 1.435 177.316 175.900 -0.032 0.000 1.131 72 Y CA 0.515 58.595 58.100 -0.033 0.000 1.121 72 Y CB -1.521 36.918 38.460 -0.035 0.000 0.987 72 Y HN -0.113 nan 8.280 nan 0.000 0.495 73 K N 0.084 120.555 120.400 0.117 0.000 3.077 73 K HA -0.189 4.132 4.320 0.002 0.000 0.264 73 K C -0.902 175.726 176.600 0.046 0.000 1.008 73 K CA 0.217 56.533 56.287 0.049 0.000 0.740 73 K CB -2.092 30.414 32.500 0.010 0.000 1.273 73 K HN 0.243 nan 8.250 nan 0.000 0.477 74 L N 0.606 121.866 121.223 0.062 0.000 2.436 74 L HA 0.258 4.599 4.340 0.002 0.000 0.265 74 L C 0.818 177.691 176.870 0.006 0.000 1.168 74 L CA -0.185 54.669 54.840 0.023 0.000 0.815 74 L CB 0.617 42.680 42.059 0.006 0.000 1.109 74 L HN 0.065 nan 8.230 nan 0.000 0.462 75 K N 2.795 123.188 120.400 -0.013 0.000 2.259 75 K HA 0.435 4.756 4.320 0.002 0.000 0.252 75 K C -2.515 174.048 176.600 -0.063 0.000 0.936 75 K CA -1.782 54.488 56.287 -0.028 0.000 0.810 75 K CB 2.204 34.690 32.500 -0.024 0.000 1.143 75 K HN 0.295 nan 8.250 nan 0.000 0.427 76 P HA 0.085 nan 4.420 nan 0.000 0.271 76 P C 0.364 177.564 177.300 -0.166 0.000 1.233 76 P CA 0.034 62.996 63.100 -0.229 0.000 0.764 76 P CB 0.296 31.647 31.700 -0.581 0.000 0.825 77 I N 0.604 121.124 120.570 -0.084 0.000 4.035 77 I HA 0.534 4.705 4.170 0.002 0.000 0.321 77 I C 0.371 176.449 176.117 -0.065 0.000 1.289 77 I CA -0.243 61.026 61.300 -0.052 0.000 1.236 77 I CB 0.484 38.501 38.000 0.027 0.000 1.076 77 I HN 0.162 nan 8.210 nan 0.000 0.418 78 A N 1.281 124.102 122.820 0.002 0.000 2.547 78 A HA 0.869 5.190 4.320 0.002 0.000 0.297 78 A C -1.113 176.534 177.584 0.105 0.000 1.056 78 A CA -0.154 51.915 52.037 0.054 0.000 0.688 78 A CB 1.377 20.558 19.000 0.301 0.000 1.282 78 A HN 0.352 nan 8.150 nan 0.000 0.400 79 A N 1.228 124.119 122.820 0.119 0.000 2.365 79 A HA 0.742 5.063 4.320 0.002 0.000 0.318 79 A C -0.271 177.382 177.584 0.115 0.000 1.091 79 A CA -0.543 51.606 52.037 0.186 0.000 0.763 79 A CB 0.656 19.824 19.000 0.280 0.000 1.248 79 A HN 0.810 nan 8.150 nan 0.000 0.442 80 E N 0.324 120.581 120.200 0.095 0.000 2.383 80 E HA 0.379 4.730 4.350 0.002 0.000 0.264 80 E C -0.772 175.537 176.600 -0.484 0.000 1.050 80 E CA -0.131 56.145 56.400 -0.207 0.000 0.896 80 E CB 1.124 30.692 29.700 -0.221 0.000 0.982 80 E HN 0.353 nan 8.360 nan 0.000 0.424 81 V N 3.158 122.684 119.914 -0.646 0.000 2.628 81 V HA 0.342 4.463 4.120 0.002 0.000 0.306 81 V C -1.016 174.611 176.094 -0.779 0.000 1.045 81 V CA -0.707 61.279 62.300 -0.524 0.000 0.905 81 V CB 0.719 32.386 31.823 -0.261 0.000 0.997 81 V HN 0.521 nan 8.190 nan 0.000 0.436 82 Y N 0.492 120.784 120.300 -0.014 0.000 2.562 82 Y HA 0.467 5.018 4.550 0.002 0.000 0.343 82 Y C 0.344 176.279 175.900 0.057 0.000 1.025 82 Y CA -1.218 56.879 58.100 -0.005 0.000 1.082 82 Y CB 1.145 39.639 38.460 0.056 0.000 1.264 82 Y HN 0.636 nan 8.280 nan 0.000 0.478 83 E N 1.121 121.456 120.200 0.224 0.000 2.384 83 E HA 0.080 4.431 4.350 0.002 0.000 0.266 83 E C -1.423 175.348 176.600 0.285 0.000 1.012 83 E CA 0.104 56.612 56.400 0.180 0.000 0.901 83 E CB 0.386 30.156 29.700 0.116 0.000 0.967 83 E HN 0.673 nan 8.360 nan 0.000 0.435 84 H N 1.266 120.418 119.070 0.137 0.000 2.768 84 H HA 0.138 4.695 4.556 0.001 0.000 0.371 84 H C 0.842 176.236 175.328 0.110 0.000 1.151 84 H CA 0.200 56.340 56.048 0.153 0.000 1.165 84 H CB 1.646 31.488 29.762 0.133 0.000 1.722 84 H HN 0.591 nan 8.280 nan 0.000 0.543 85 T N 0.178 114.505 114.554 -0.378 0.000 2.721 85 T HA -0.159 4.192 4.350 0.002 0.000 0.268 85 T C 0.645 175.319 174.700 -0.042 0.000 1.038 85 T CA 1.399 63.388 62.100 -0.185 0.000 1.145 85 T CB -0.013 68.705 68.868 -0.251 0.000 0.858 85 T HN 0.492 nan 8.240 nan 0.000 0.459 86 E N 1.718 121.951 120.200 0.055 0.000 2.282 86 E HA 0.435 4.786 4.350 0.002 0.000 0.247 86 E C 1.207 177.896 176.600 0.149 0.000 1.113 86 E CA 0.398 56.872 56.400 0.124 0.000 1.095 86 E CB 0.212 30.008 29.700 0.161 0.000 1.328 86 E HN 0.624 nan 8.360 nan 0.000 0.463 87 G N 2.333 111.195 108.800 0.102 0.000 4.269 87 G HA2 -0.311 3.650 3.960 0.002 0.000 0.290 87 G HA3 -0.311 3.650 3.960 0.002 0.000 0.290 87 G C 0.126 175.093 174.900 0.111 0.000 1.570 87 G CA 0.232 45.385 45.100 0.088 0.000 1.072 87 G HN 0.863 nan 8.290 nan 0.000 0.681 88 S N -1.759 114.017 115.700 0.126 0.000 2.587 88 S HA 0.735 5.206 4.470 0.002 0.000 0.269 88 S C -0.919 173.736 174.600 0.091 0.000 1.154 88 S CA 0.842 59.114 58.200 0.120 0.000 0.824 88 S CB 1.938 65.166 63.200 0.047 0.000 1.118 88 S HN 2.038 nan 8.310 nan 0.000 0.462 89 T N 0.138 114.741 114.554 0.081 0.000 2.868 89 T HA 0.671 5.022 4.350 0.002 0.000 0.306 89 T C -0.281 174.445 174.700 0.043 0.000 1.224 89 T CA 0.067 62.176 62.100 0.016 0.000 1.012 89 T CB 1.661 70.470 68.868 -0.098 0.000 1.221 89 T HN 1.317 nan 8.240 nan 0.000 0.499 90 T N 0.550 115.120 114.554 0.027 0.000 3.240 90 T HA 0.547 4.898 4.350 0.002 0.000 0.248 90 T C 0.171 174.967 174.700 0.159 0.000 0.929 90 T CA -0.251 61.892 62.100 0.072 0.000 0.939 90 T CB -0.856 68.045 68.868 0.055 0.000 1.114 90 T HN 0.769 nan 8.240 nan 0.000 0.558 91 S N 0.493 116.321 115.700 0.213 0.000 2.570 91 S HA 0.798 5.269 4.470 0.002 0.000 0.270 91 S C -1.228 173.456 174.600 0.140 0.000 1.149 91 S CA -1.135 57.124 58.200 0.099 0.000 0.837 91 S CB 1.558 64.650 63.200 -0.180 0.000 1.124 91 S HN 0.591 nan 8.310 nan 0.000 0.465 92 Y N -1.485 118.692 120.300 -0.204 0.000 2.669 92 Y HA 0.846 5.397 4.550 0.001 0.000 0.335 92 Y C -1.857 173.819 175.900 -0.373 0.000 1.116 92 Y CA -1.821 56.110 58.100 -0.281 0.000 1.081 92 Y CB 0.507 38.785 38.460 -0.303 0.000 1.297 92 Y HN 0.685 nan 8.280 nan 0.000 0.484 93 Y N 0.882 121.226 120.300 0.072 0.000 2.377 93 Y HA 0.726 5.277 4.550 0.001 0.000 0.339 93 Y C 0.077 176.049 175.900 0.120 0.000 1.011 93 Y CA -1.047 57.053 58.100 0.001 0.000 1.093 93 Y CB 2.009 40.446 38.460 -0.038 0.000 1.201 93 Y HN 0.896 nan 8.280 nan 0.000 0.455 94 A N 3.382 126.328 122.820 0.210 0.000 2.320 94 A HA 0.669 4.990 4.320 0.002 0.000 0.287 94 A C -0.374 177.319 177.584 0.180 0.000 1.181 94 A CA -0.443 51.709 52.037 0.192 0.000 0.831 94 A CB -0.199 18.879 19.000 0.130 0.000 1.102 94 A HN 0.711 nan 8.150 nan 0.000 0.513 95 V N -0.721 119.248 119.914 0.092 0.000 3.074 95 V HA 0.959 5.080 4.120 0.002 0.000 0.314 95 V C 0.009 175.995 176.094 -0.180 0.000 1.117 95 V CA -0.578 61.729 62.300 0.012 0.000 1.014 95 V CB 1.610 33.483 31.823 0.083 0.000 1.057 95 V HN 1.556 nan 8.190 nan 0.000 0.438 96 A N 2.061 124.719 122.820 -0.270 0.000 2.291 96 A HA 0.805 5.126 4.320 0.002 0.000 0.311 96 A C -0.607 176.863 177.584 -0.189 0.000 1.224 96 A CA -0.596 51.207 52.037 -0.390 0.000 0.821 96 A CB 1.073 19.776 19.000 -0.496 0.000 1.172 96 A HN 1.177 nan 8.150 nan 0.000 0.494 97 V N 3.790 123.585 119.914 -0.199 0.000 2.439 97 V HA 0.571 4.692 4.120 0.002 0.000 0.282 97 V C 0.321 176.374 176.094 -0.069 0.000 1.039 97 V CA -0.201 62.057 62.300 -0.069 0.000 0.913 97 V CB 1.185 32.996 31.823 -0.020 0.000 0.983 97 V HN 0.957 nan 8.190 nan 0.000 0.460 98 V N 2.242 122.163 119.914 0.012 0.000 3.126 98 V HA 0.678 4.799 4.120 0.002 0.000 0.314 98 V C -0.481 175.663 176.094 0.084 0.000 1.138 98 V CA -1.383 60.927 62.300 0.016 0.000 1.034 98 V CB 1.940 33.690 31.823 -0.121 0.000 1.075 98 V HN 0.707 nan 8.190 nan 0.000 0.442 99 K N 0.949 121.358 120.400 0.016 0.000 2.185 99 K HA 0.403 4.724 4.320 0.002 0.000 0.271 99 K C -0.152 176.364 176.600 -0.140 0.000 1.013 99 K CA -0.531 55.689 56.287 -0.111 0.000 0.943 99 K CB 0.920 33.331 32.500 -0.149 0.000 0.998 99 K HN 0.601 nan 8.250 nan 0.000 0.468 100 K N 0.294 120.590 120.400 -0.174 0.000 2.414 100 K HA -0.025 4.296 4.320 0.002 0.000 0.272 100 K C 0.933 177.463 176.600 -0.116 0.000 0.993 100 K CA 1.122 57.331 56.287 -0.131 0.000 0.964 100 K CB 0.533 32.962 32.500 -0.119 0.000 0.925 100 K HN 0.890 nan 8.250 nan 0.000 0.487 101 G N 1.202 109.945 108.800 -0.094 0.000 2.234 101 G HA2 -0.309 3.652 3.960 0.002 0.000 0.260 101 G HA3 -0.309 3.652 3.960 0.002 0.000 0.260 101 G C 0.325 175.195 174.900 -0.050 0.000 0.987 101 G CA 0.807 45.867 45.100 -0.067 0.000 0.625 101 G HN 0.741 nan 8.290 nan 0.000 0.532 102 T N -1.320 113.195 114.554 -0.066 0.000 2.849 102 T HA 0.613 4.964 4.350 0.002 0.000 0.284 102 T C 0.834 175.476 174.700 -0.096 0.000 1.004 102 T CA 0.465 62.560 62.100 -0.008 0.000 1.021 102 T CB 1.583 70.493 68.868 0.071 0.000 1.013 102 T HN 0.667 nan 8.240 nan 0.000 0.527 103 E N 0.020 120.215 120.200 -0.008 0.000 2.715 103 E HA 0.200 4.551 4.350 0.002 0.000 0.224 103 E C -0.251 176.329 176.600 -0.032 0.000 0.962 103 E CA -0.653 55.712 56.400 -0.059 0.000 1.145 103 E CB -0.089 29.613 29.700 0.004 0.000 1.083 103 E HN 0.709 nan 8.360 nan 0.000 0.506 104 F N 2.589 122.559 119.950 0.034 0.000 2.496 104 F HA 0.406 4.934 4.527 0.002 0.000 0.344 104 F C 0.682 176.524 175.800 0.071 0.000 1.155 104 F CA -0.345 57.686 58.000 0.051 0.000 1.302 104 F CB 0.476 39.512 39.000 0.060 0.000 1.159 104 F HN -0.137 nan 8.300 nan 0.000 0.595 105 T N -0.230 114.464 114.554 0.235 0.000 2.889 105 T HA 0.305 4.656 4.350 0.002 0.000 0.278 105 T C 0.755 175.651 174.700 0.327 0.000 0.995 105 T CA -0.207 61.998 62.100 0.176 0.000 0.966 105 T CB 1.300 70.237 68.868 0.115 0.000 1.237 105 T HN 0.839 nan 8.240 nan 0.000 0.591 106 V N 1.205 121.284 119.914 0.275 0.000 2.720 106 V HA -0.105 4.016 4.120 0.002 0.000 0.256 106 V C 1.708 177.964 176.094 0.270 0.000 1.082 106 V CA 2.164 64.663 62.300 0.333 0.000 1.101 106 V CB -1.502 30.449 31.823 0.214 0.000 0.693 106 V HN 0.851 nan 8.190 nan 0.000 0.479 107 N N -0.057 118.762 118.700 0.199 0.000 2.422 107 N HA 0.015 4.756 4.740 0.002 0.000 0.181 107 N C 0.394 176.006 175.510 0.169 0.000 1.080 107 N CA 0.817 53.963 53.050 0.160 0.000 0.893 107 N CB 0.184 38.733 38.487 0.103 0.000 0.973 107 N HN 0.492 nan 8.380 nan 0.000 0.456 108 D N 0.118 120.644 120.400 0.209 0.000 2.463 108 D HA 0.129 4.770 4.640 0.002 0.000 0.224 108 D C 1.103 177.465 176.300 0.102 0.000 1.174 108 D CA 0.006 54.099 54.000 0.155 0.000 0.829 108 D CB 0.363 41.286 40.800 0.206 0.000 0.993 108 D HN 0.257 nan 8.370 nan 0.000 0.497 109 L N 0.021 121.352 121.223 0.180 0.000 2.395 109 L HA -0.029 4.312 4.340 0.002 0.000 0.218 109 L C 1.353 178.052 176.870 -0.285 0.000 1.130 109 L CA 0.511 55.440 54.840 0.148 0.000 0.826 109 L CB -0.022 42.356 42.059 0.531 0.000 0.941 109 L HN -0.025 nan 8.230 nan 0.000 0.451 110 Q N 0.952 120.391 119.800 -0.602 0.000 2.263 110 Q HA 0.010 4.351 4.340 0.002 0.000 0.289 110 Q C 1.064 176.742 176.000 -0.537 0.000 1.061 110 Q CA 1.236 56.390 55.803 -1.082 0.000 0.927 110 Q CB 0.715 29.055 28.738 -0.663 0.000 1.154 110 Q HN 0.436 nan 8.270 nan 0.000 0.378 111 G N 3.831 112.334 108.800 -0.495 0.000 2.179 111 G HA2 -0.218 3.743 3.960 0.002 0.000 0.260 111 G HA3 -0.218 3.743 3.960 0.002 0.000 0.260 111 G C 0.107 174.947 174.900 -0.100 0.000 0.977 111 G CA 0.342 45.314 45.100 -0.213 0.000 0.641 111 G HN 0.535 nan 8.290 nan 0.000 0.533 112 K N 1.231 121.592 120.400 -0.065 0.000 2.120 112 K HA 0.552 4.873 4.320 0.002 0.000 0.245 112 K C 0.975 177.671 176.600 0.160 0.000 1.024 112 K CA 0.482 56.756 56.287 -0.021 0.000 0.906 112 K CB 0.450 32.861 32.500 -0.150 0.000 1.051 112 K HN 0.495 nan 8.250 nan 0.000 0.491 113 T N -2.110 112.461 114.554 0.028 0.000 2.934 113 T HA 0.547 4.898 4.350 0.002 0.000 0.283 113 T C 0.101 174.729 174.700 -0.119 0.000 1.005 113 T CA -0.846 61.259 62.100 0.009 0.000 1.041 113 T CB 1.098 69.962 68.868 -0.007 0.000 1.042 113 T HN 0.508 nan 8.240 nan 0.000 0.505 114 S N -0.509 115.063 115.700 -0.213 0.000 2.564 114 S HA 0.660 5.131 4.470 0.002 0.000 0.274 114 S C -1.014 173.476 174.600 -0.184 0.000 1.124 114 S CA -1.028 56.952 58.200 -0.367 0.000 0.869 114 S CB 0.800 63.476 63.200 -0.873 0.000 1.105 114 S HN 0.987 nan 8.310 nan 0.000 0.472 115 c N 3.025 121.452 118.600 -0.289 0.000 2.369 115 c HA 0.709 5.280 4.570 0.002 0.000 0.322 115 c C -0.347 173.626 174.090 -0.195 0.000 1.258 115 c CA -0.495 55.741 56.329 -0.154 0.000 1.487 115 c CB -0.146 42.230 42.510 -0.224 0.000 2.165 115 c HN 0.911 nan 8.230 nan 0.000 0.483 116 H N 1.000 120.128 119.070 0.097 0.000 2.622 116 H HA 0.259 4.816 4.556 0.001 0.000 0.363 116 H C 0.925 176.305 175.328 0.087 0.000 1.151 116 H CA -0.019 56.130 56.048 0.168 0.000 1.184 116 H CB 2.153 32.063 29.762 0.247 0.000 1.643 116 H HN 0.718 nan 8.280 nan 0.000 0.531 117 T N 0.067 114.723 114.554 0.169 0.000 2.788 117 T HA 0.094 4.445 4.350 0.002 0.000 0.268 117 T C 0.979 175.684 174.700 0.009 0.000 1.044 117 T CA 0.801 62.911 62.100 0.018 0.000 1.139 117 T CB 0.131 68.897 68.868 -0.170 0.000 0.867 117 T HN 0.791 nan 8.240 nan 0.000 0.454 118 G N -0.119 108.701 108.800 0.033 0.000 2.361 118 G HA2 0.411 4.372 3.960 0.002 0.000 0.299 118 G HA3 0.411 4.372 3.960 0.002 0.000 0.299 118 G C -1.647 173.156 174.900 -0.161 0.000 1.544 118 G CA -0.914 44.148 45.100 -0.064 0.000 0.860 118 G HN 0.405 nan 8.290 nan 0.000 0.610 119 L N 1.333 122.339 121.223 -0.362 0.000 2.455 119 L HA 0.418 4.759 4.340 0.002 0.000 0.272 119 L C 1.548 178.121 176.870 -0.496 0.000 1.174 119 L CA 1.928 56.309 54.840 -0.765 0.000 0.869 119 L CB 0.654 42.286 42.059 -0.710 0.000 1.130 119 L HN 2.041 nan 8.230 nan 0.000 0.474 120 G N 4.043 112.526 108.800 -0.528 0.000 2.179 120 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 120 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 120 G C 0.469 175.362 174.900 -0.012 0.000 0.977 120 G CA 0.111 45.133 45.100 -0.130 0.000 0.641 120 G HN 0.640 nan 8.290 nan 0.000 0.533 121 R N 0.308 120.822 120.500 0.023 0.000 2.528 121 R HA 0.609 4.949 4.340 0.002 0.000 0.271 121 R C 1.572 177.981 176.300 0.182 0.000 1.056 121 R CA 0.033 56.163 56.100 0.051 0.000 1.117 121 R CB 0.744 31.036 30.300 -0.013 0.000 1.085 121 R HN 0.158 nan 8.270 nan 0.000 0.530 122 S N 1.254 117.083 115.700 0.216 0.000 2.361 122 S HA -0.213 4.257 4.470 0.002 0.000 0.214 122 S C 1.921 176.635 174.600 0.189 0.000 1.034 122 S CA 1.614 59.956 58.200 0.237 0.000 1.025 122 S CB -0.325 62.979 63.200 0.172 0.000 0.996 122 S HN 0.775 nan 8.310 nan 0.000 0.422 123 A N 1.035 124.009 122.820 0.257 0.000 1.969 123 A HA 0.137 4.458 4.320 0.002 0.000 0.218 123 A C 2.201 179.912 177.584 0.213 0.000 1.169 123 A CA 1.622 53.811 52.037 0.254 0.000 0.635 123 A CB -1.112 18.165 19.000 0.461 0.000 0.810 123 A HN 0.545 nan 8.150 nan 0.000 0.445 124 G N -3.262 105.672 108.800 0.222 0.000 2.712 124 G HA2 0.076 4.037 3.960 0.002 0.000 0.212 124 G HA3 0.076 4.037 3.960 0.002 0.000 0.212 124 G C 1.073 176.220 174.900 0.412 0.000 1.142 124 G CA 0.844 46.106 45.100 0.270 0.000 0.789 124 G HN 0.636 nan 8.290 nan 0.000 0.535 125 W N -0.633 120.693 121.300 0.043 0.000 5.441 125 W HA 0.023 4.684 4.660 0.001 0.000 0.169 125 W C 1.237 177.724 176.519 -0.054 0.000 1.574 125 W CA 0.194 57.527 57.345 -0.021 0.000 2.017 125 W CB -0.423 29.002 29.460 -0.059 0.000 0.678 125 W HN 0.039 nan 8.180 nan 0.000 1.088 126 N N 1.870 120.661 118.700 0.151 0.000 2.036 126 N HA -0.204 4.537 4.740 0.002 0.000 0.195 126 N C 1.523 177.031 175.510 -0.003 0.000 1.037 126 N CA 2.568 55.651 53.050 0.055 0.000 0.855 126 N CB -0.808 37.804 38.487 0.209 0.000 1.033 126 N HN 0.105 nan 8.380 nan 0.000 0.423 127 I N 1.360 121.966 120.570 0.060 0.000 2.163 127 I HA -0.125 4.046 4.170 0.002 0.000 0.240 127 I C -0.667 175.473 176.117 0.038 0.000 1.081 127 I CA 1.253 62.593 61.300 0.067 0.000 1.353 127 I CB -2.408 35.641 38.000 0.081 0.000 1.054 127 I HN 0.115 nan 8.210 nan 0.000 0.407 128 P HA -0.098 nan 4.420 nan 0.000 0.216 128 P C 2.011 179.149 177.300 -0.270 0.000 1.153 128 P CA 1.358 64.301 63.100 -0.262 0.000 0.844 128 P CB 0.061 31.050 31.700 -1.184 0.000 0.787 129 I N 0.442 120.706 120.570 -0.509 0.000 2.202 129 I HA -0.088 4.083 4.170 0.002 0.000 0.242 129 I C 2.742 178.638 176.117 -0.369 0.000 1.091 129 I CA 1.706 62.649 61.300 -0.595 0.000 1.368 129 I CB -2.316 34.999 38.000 -1.142 0.000 1.058 129 I HN 0.008 nan 8.210 nan 0.000 0.410 130 G N 0.352 108.992 108.800 -0.268 0.000 2.440 130 G HA2 -0.239 3.721 3.960 0.002 0.000 0.218 130 G HA3 -0.239 3.721 3.960 0.002 0.000 0.218 130 G C 1.662 176.525 174.900 -0.062 0.000 1.154 130 G CA 1.488 46.509 45.100 -0.131 0.000 0.767 130 G HN 0.359 nan 8.290 nan 0.000 0.552 131 T N 1.218 115.746 114.554 -0.043 0.000 2.777 131 T HA 0.022 4.372 4.350 0.002 0.000 0.266 131 T C 2.374 177.034 174.700 -0.065 0.000 1.040 131 T CA 0.704 62.769 62.100 -0.058 0.000 1.141 131 T CB -0.142 68.703 68.868 -0.039 0.000 0.868 131 T HN 0.149 nan 8.240 nan 0.000 0.444 132 L N 0.136 121.305 121.223 -0.089 0.000 2.217 132 L HA 0.019 4.360 4.340 0.002 0.000 0.211 132 L C 2.124 178.892 176.870 -0.172 0.000 1.107 132 L CA 0.373 55.113 54.840 -0.168 0.000 0.783 132 L CB -0.413 41.456 42.059 -0.317 0.000 0.919 132 L HN 0.207 nan 8.230 nan 0.000 0.442 133 L N -0.890 120.256 121.223 -0.129 0.000 2.056 133 L HA -0.214 4.126 4.340 0.002 0.000 0.207 133 L C 2.669 179.558 176.870 0.031 0.000 1.078 133 L CA 1.656 56.468 54.840 -0.047 0.000 0.749 133 L CB -1.081 40.973 42.059 -0.008 0.000 0.901 133 L HN 0.286 nan 8.230 nan 0.000 0.433 134 H N 0.475 119.513 119.070 -0.053 0.000 2.387 134 H HA -0.068 4.489 4.556 0.001 0.000 0.299 134 H C 2.039 177.340 175.328 -0.046 0.000 1.090 134 H CA 1.491 57.518 56.048 -0.035 0.000 1.332 134 H CB 0.289 30.030 29.762 -0.034 0.000 1.386 134 H HN 0.242 nan 8.280 nan 0.000 0.516 135 R N -0.694 119.884 120.500 0.129 0.000 2.307 135 R HA 0.030 4.371 4.340 0.002 0.000 0.199 135 R C 1.353 177.657 176.300 0.006 0.000 1.000 135 R CA 0.573 56.708 56.100 0.059 0.000 1.023 135 R CB 0.354 30.651 30.300 -0.005 0.000 0.908 135 R HN 0.539 nan 8.270 nan 0.000 0.473 136 G N -0.364 108.430 108.800 -0.010 0.000 2.175 136 G HA2 -0.350 3.611 3.960 0.002 0.000 0.244 136 G HA3 -0.350 3.611 3.960 0.002 0.000 0.244 136 G C 0.883 175.777 174.900 -0.009 0.000 0.982 136 G CA 0.277 45.372 45.100 -0.009 0.000 0.641 136 G HN 0.433 nan 8.290 nan 0.000 0.527 137 A N -0.386 122.402 122.820 -0.053 0.000 1.872 137 A HA 0.513 4.833 4.320 0.002 0.000 0.214 137 A C 1.236 178.719 177.584 -0.168 0.000 1.187 137 A CA 1.344 53.345 52.037 -0.059 0.000 0.614 137 A CB -0.023 18.873 19.000 -0.174 0.000 0.826 137 A HN 0.784 nan 8.150 nan 0.000 0.442 138 I N 1.044 121.412 120.570 -0.337 0.000 2.336 138 I HA 0.267 4.438 4.170 0.002 0.000 0.292 138 I C -1.134 174.956 176.117 -0.044 0.000 0.991 138 I CA -0.577 60.561 61.300 -0.270 0.000 1.227 138 I CB 1.583 39.324 38.000 -0.432 0.000 1.366 138 I HN 0.216 nan 8.210 nan 0.000 0.466 139 E N 5.915 126.146 120.200 0.052 0.000 2.115 139 E HA 0.371 4.722 4.350 0.002 0.000 0.282 139 E C -1.302 175.429 176.600 0.218 0.000 0.987 139 E CA -0.398 56.066 56.400 0.107 0.000 0.797 139 E CB 1.119 30.872 29.700 0.088 0.000 1.086 139 E HN 0.434 nan 8.360 nan 0.000 0.397 140 W N 2.355 123.638 121.300 -0.027 0.000 3.211 140 W HA 0.297 4.958 4.660 0.001 0.000 0.335 140 W C -0.907 175.604 176.519 -0.015 0.000 1.113 140 W CA -0.579 56.757 57.345 -0.016 0.000 1.235 140 W CB 1.571 31.016 29.460 -0.025 0.000 1.365 140 W HN 0.512 nan 8.180 nan 0.000 0.476 141 E N 4.526 124.449 120.200 -0.462 0.000 2.947 141 E HA 0.484 4.835 4.350 0.002 0.000 0.229 141 E C 0.545 176.706 176.600 -0.731 0.000 1.158 141 E CA 0.341 56.473 56.400 -0.446 0.000 1.441 141 E CB -0.261 29.299 29.700 -0.234 0.000 1.414 141 E HN 0.804 nan 8.360 nan 0.000 0.432 142 G N 1.071 109.078 108.800 -1.321 0.000 2.730 142 G HA2 -0.272 3.689 3.960 0.002 0.000 0.686 142 G HA3 -0.272 3.689 3.960 0.002 0.000 0.686 142 G C 0.350 174.516 174.900 -1.223 0.000 1.343 142 G CA -0.307 44.088 45.100 -1.175 0.000 0.826 142 G HN 0.397 nan 8.290 nan 0.000 0.582 143 I N 0.141 120.404 120.570 -0.511 0.000 2.361 143 I HA -0.002 4.169 4.170 0.002 0.000 0.251 143 I C 2.041 178.159 176.117 0.000 0.000 1.133 143 I CA 2.656 63.990 61.300 0.057 0.000 1.413 143 I CB -0.194 37.919 38.000 0.187 0.000 1.073 143 I HN 0.635 nan 8.210 nan 0.000 0.424 144 E N -0.120 120.016 120.200 -0.107 0.000 2.347 144 E HA -0.106 4.245 4.350 0.002 0.000 0.196 144 E C 2.185 178.748 176.600 -0.062 0.000 1.008 144 E CA 0.931 57.295 56.400 -0.061 0.000 0.852 144 E CB -0.257 29.400 29.700 -0.071 0.000 0.783 144 E HN 0.459 nan 8.360 nan 0.000 0.505 145 S N -0.582 115.033 115.700 -0.141 0.000 2.607 145 S HA 0.208 4.679 4.470 0.002 0.000 0.224 145 S C 0.644 175.263 174.600 0.032 0.000 0.969 145 S CA 0.622 58.756 58.200 -0.111 0.000 0.927 145 S CB -0.417 62.615 63.200 -0.280 0.000 0.772 145 S HN 0.396 nan 8.310 nan 0.000 0.533 146 G N 0.474 109.340 108.800 0.109 0.000 2.525 146 G HA2 -0.078 3.883 3.960 0.002 0.000 0.685 146 G HA3 -0.078 3.883 3.960 0.002 0.000 0.685 146 G C -0.349 174.795 174.900 0.407 0.000 1.290 146 G CA -0.450 44.772 45.100 0.204 0.000 0.915 146 G HN 1.106 nan 8.290 nan 0.000 0.548 147 S N -0.983 114.898 115.700 0.302 0.000 2.593 147 S HA 0.463 4.934 4.470 0.002 0.000 0.269 147 S C 1.999 176.682 174.600 0.138 0.000 1.334 147 S CA 0.627 58.981 58.200 0.258 0.000 1.015 147 S CB 1.406 64.683 63.200 0.129 0.000 0.912 147 S HN 2.176 nan 8.310 nan 0.000 0.541 148 V N -0.683 119.104 119.914 -0.212 0.000 2.490 148 V HA -0.118 4.003 4.120 0.002 0.000 0.250 148 V C 2.227 178.272 176.094 -0.083 0.000 1.061 148 V CA 1.750 63.720 62.300 -0.550 0.000 1.064 148 V CB -1.442 30.018 31.823 -0.606 0.000 0.670 148 V HN 0.916 nan 8.190 nan 0.000 0.461 149 E N 0.486 120.734 120.200 0.079 0.000 2.097 149 E HA -0.291 4.060 4.350 0.002 0.000 0.196 149 E C 2.405 179.082 176.600 0.128 0.000 1.000 149 E CA 2.110 58.598 56.400 0.147 0.000 0.804 149 E CB -0.216 29.522 29.700 0.062 0.000 0.740 149 E HN 0.754 nan 8.360 nan 0.000 0.454 150 Q N -0.086 119.779 119.800 0.107 0.000 2.079 150 Q HA -0.120 4.221 4.340 0.002 0.000 0.200 150 Q C 2.221 178.300 176.000 0.131 0.000 0.974 150 Q CA 1.241 57.117 55.803 0.121 0.000 0.840 150 Q CB -0.139 28.680 28.738 0.135 0.000 0.898 150 Q HN 0.219 nan 8.270 nan 0.000 0.430 151 A N 0.295 123.187 122.820 0.121 0.000 1.933 151 A HA -0.118 4.203 4.320 0.002 0.000 0.218 151 A C 2.278 179.919 177.584 0.094 0.000 1.175 151 A CA 1.200 53.308 52.037 0.119 0.000 0.628 151 A CB -0.480 18.577 19.000 0.095 0.000 0.814 151 A HN 0.207 nan 8.150 nan 0.000 0.444 152 V N -0.409 119.556 119.914 0.084 0.000 2.453 152 V HA -0.147 3.974 4.120 0.002 0.000 0.247 152 V C 2.934 179.198 176.094 0.284 0.000 1.048 152 V CA 1.642 64.038 62.300 0.162 0.000 1.049 152 V CB -0.986 30.945 31.823 0.180 0.000 0.672 152 V HN 0.578 nan 8.190 nan 0.000 0.457 153 A N -0.658 122.298 122.820 0.227 0.000 2.121 153 A HA -0.147 4.174 4.320 0.002 0.000 0.218 153 A C 2.259 179.948 177.584 0.176 0.000 1.154 153 A CA 1.309 53.473 52.037 0.211 0.000 0.679 153 A CB -0.328 18.764 19.000 0.154 0.000 0.795 153 A HN 0.510 nan 8.150 nan 0.000 0.458 154 K N -1.857 118.640 120.400 0.162 0.000 2.167 154 K HA 0.008 4.329 4.320 0.002 0.000 0.203 154 K C 1.612 178.293 176.600 0.135 0.000 1.052 154 K CA 1.102 57.468 56.287 0.132 0.000 0.956 154 K CB -0.168 32.408 32.500 0.126 0.000 0.735 154 K HN 0.540 nan 8.250 nan 0.000 0.451 155 F N 0.822 120.758 119.950 -0.024 0.000 2.094 155 F HA 0.050 4.578 4.527 0.002 0.000 0.291 155 F C 0.543 176.241 175.800 -0.169 0.000 1.109 155 F CA 0.646 58.552 58.000 -0.158 0.000 1.221 155 F CB 0.019 38.830 39.000 -0.316 0.000 1.014 155 F HN -0.257 nan 8.300 nan 0.000 0.473 156 F N 0.942 121.019 119.950 0.212 0.000 2.410 156 F HA 0.146 4.674 4.527 0.001 0.000 0.334 156 F C 1.914 177.732 175.800 0.031 0.000 1.134 156 F CA 0.170 58.225 58.000 0.093 0.000 1.227 156 F CB 0.661 39.809 39.000 0.246 0.000 1.194 156 F HN 0.016 nan 8.300 nan 0.000 0.571 157 S N 0.772 116.586 115.700 0.190 0.000 2.406 157 S HA 0.435 4.906 4.470 0.002 0.000 0.228 157 S C 0.525 175.200 174.600 0.125 0.000 1.020 157 S CA 0.428 58.689 58.200 0.101 0.000 0.965 157 S CB -0.180 63.047 63.200 0.044 0.000 0.798 157 S HN 0.835 nan 8.310 nan 0.000 0.488 158 A N -0.273 122.642 122.820 0.158 0.000 2.597 158 A HA 0.730 5.051 4.320 0.002 0.000 0.292 158 A C -0.813 176.847 177.584 0.127 0.000 1.057 158 A CA -0.644 51.471 52.037 0.130 0.000 0.674 158 A CB 0.991 20.042 19.000 0.085 0.000 1.278 158 A HN 0.282 nan 8.150 nan 0.000 0.416 159 S N -1.085 114.687 115.700 0.121 0.000 2.638 159 S HA 0.669 5.140 4.470 0.002 0.000 0.274 159 S C -1.236 173.440 174.600 0.127 0.000 1.157 159 S CA -0.423 57.847 58.200 0.117 0.000 0.826 159 S CB 1.574 64.872 63.200 0.163 0.000 1.139 159 S HN 1.685 nan 8.310 nan 0.000 0.474 160 c N 2.512 121.208 118.600 0.161 0.000 2.291 160 c HA 0.775 5.346 4.570 0.002 0.000 0.322 160 c C -0.937 173.269 174.090 0.193 0.000 1.205 160 c CA -0.140 56.291 56.329 0.170 0.000 1.495 160 c CB -1.267 41.379 42.510 0.227 0.000 2.127 160 c HN 0.605 nan 8.230 nan 0.000 0.452 161 V N 8.656 128.626 119.914 0.094 0.000 2.320 161 V HA 0.312 4.433 4.120 0.002 0.000 0.268 161 V C -2.232 173.828 176.094 -0.057 0.000 1.021 161 V CA -1.277 61.021 62.300 -0.004 0.000 0.813 161 V CB 1.152 32.861 31.823 -0.191 0.000 1.054 161 V HN 0.725 nan 8.190 nan 0.000 0.444 162 P HA 0.219 nan 4.420 nan 0.000 0.261 162 P C 1.100 178.350 177.300 -0.082 0.000 1.183 162 P CA 1.557 64.644 63.100 -0.023 0.000 0.761 162 P CB 0.639 32.347 31.700 0.013 0.000 0.785 163 G N 2.366 111.123 108.800 -0.072 0.000 2.194 163 G HA2 -0.166 3.795 3.960 0.002 0.000 0.236 163 G HA3 -0.166 3.795 3.960 0.002 0.000 0.236 163 G C 0.405 175.226 174.900 -0.131 0.000 0.987 163 G CA -0.106 44.944 45.100 -0.083 0.000 0.635 163 G HN 0.821 nan 8.290 nan 0.000 0.520 164 A N 0.500 123.222 122.820 -0.165 0.000 2.477 164 A HA 0.658 4.979 4.320 0.002 0.000 0.246 164 A C 1.439 178.969 177.584 -0.089 0.000 1.078 164 A CA 1.688 53.622 52.037 -0.171 0.000 0.770 164 A CB 0.348 19.248 19.000 -0.166 0.000 1.011 164 A HN 1.430 nan 8.150 nan 0.000 0.494 165 T N -0.032 114.478 114.554 -0.073 0.000 2.989 165 T HA 0.148 4.499 4.350 0.002 0.000 0.250 165 T C 1.512 176.202 174.700 -0.017 0.000 0.981 165 T CA 0.783 62.860 62.100 -0.038 0.000 0.980 165 T CB -0.467 68.381 68.868 -0.034 0.000 1.133 165 T HN 0.363 nan 8.240 nan 0.000 0.489 166 I N 0.937 121.499 120.570 -0.012 0.000 2.235 166 I HA 0.117 4.288 4.170 0.002 0.000 0.241 166 I C 0.798 176.927 176.117 0.019 0.000 1.085 166 I CA 0.791 62.098 61.300 0.011 0.000 1.378 166 I CB 0.001 38.015 38.000 0.024 0.000 1.076 166 I HN 0.130 nan 8.210 nan 0.000 0.415 167 E N 2.476 122.690 120.200 0.023 0.000 2.146 167 E HA 0.015 4.365 4.350 0.002 0.000 0.282 167 E C 0.677 177.298 176.600 0.034 0.000 0.989 167 E CA -0.178 56.245 56.400 0.039 0.000 0.799 167 E CB 1.374 31.113 29.700 0.065 0.000 1.088 167 E HN 0.200 nan 8.360 nan 0.000 0.397 168 Q N 4.715 124.536 119.800 0.035 0.000 2.077 168 Q HA -0.235 4.106 4.340 0.002 0.000 0.206 168 Q C 0.879 176.905 176.000 0.045 0.000 0.989 168 Q CA 1.746 57.569 55.803 0.033 0.000 0.853 168 Q CB 0.046 28.803 28.738 0.032 0.000 0.907 168 Q HN 0.408 nan 8.270 nan 0.000 0.418 169 K N 0.129 120.564 120.400 0.060 0.000 2.152 169 K HA -0.063 4.258 4.320 0.002 0.000 0.206 169 K C 2.190 178.845 176.600 0.091 0.000 1.048 169 K CA 1.229 57.563 56.287 0.078 0.000 0.933 169 K CB -0.119 32.439 32.500 0.096 0.000 0.721 169 K HN 0.289 nan 8.250 nan 0.000 0.447 170 L N -0.053 121.220 121.223 0.083 0.000 2.552 170 L HA -0.104 4.236 4.340 0.002 0.000 0.227 170 L C 1.431 178.334 176.870 0.055 0.000 1.146 170 L CA 0.312 55.200 54.840 0.080 0.000 0.858 170 L CB -0.032 42.059 42.059 0.054 0.000 0.969 170 L HN 0.269 nan 8.230 nan 0.000 0.451 171 c N -1.689 116.939 118.600 0.046 0.000 3.183 171 c HA 0.112 4.683 4.570 0.002 0.000 0.285 171 c C 2.541 176.662 174.090 0.051 0.000 1.313 171 c CA -0.542 55.812 56.329 0.042 0.000 1.711 171 c CB -0.333 42.188 42.510 0.019 0.000 2.135 171 c HN 0.425 nan 8.230 nan 0.000 0.651 172 R N 1.169 121.704 120.500 0.059 0.000 2.096 172 R HA -0.122 4.219 4.340 0.002 0.000 0.235 172 R C 1.560 177.900 176.300 0.066 0.000 1.127 172 R CA 1.294 57.427 56.100 0.055 0.000 0.968 172 R CB 0.052 30.387 30.300 0.058 0.000 0.861 172 R HN 0.456 nan 8.270 nan 0.000 0.440 173 Q N -0.547 119.308 119.800 0.092 0.000 2.403 173 Q HA 0.068 4.409 4.340 0.002 0.000 0.203 173 Q C 0.358 176.485 176.000 0.212 0.000 0.932 173 Q CA 0.101 55.980 55.803 0.128 0.000 0.945 173 Q CB 0.166 28.973 28.738 0.115 0.000 1.045 173 Q HN 0.282 nan 8.270 nan 0.000 0.511 174 c N 1.965 120.657 118.600 0.153 0.000 2.605 174 c HA 0.295 4.866 4.570 0.002 0.000 0.404 174 c C 0.919 174.928 174.090 -0.135 0.000 1.284 174 c CA -0.824 55.570 56.329 0.108 0.000 2.199 174 c CB 0.239 42.780 42.510 0.052 0.000 2.647 174 c HN 0.250 nan 8.230 nan 0.000 0.604 175 K N 1.364 121.424 120.400 -0.567 0.000 2.130 175 K HA 0.616 4.937 4.320 0.002 0.000 0.268 175 K C 0.231 176.625 176.600 -0.343 0.000 0.983 175 K CA 0.411 56.359 56.287 -0.564 0.000 0.893 175 K CB 0.879 32.738 32.500 -1.067 0.000 1.066 175 K HN 1.110 nan 8.250 nan 0.000 0.450 176 G N 2.586 111.266 108.800 -0.199 0.000 2.334 176 G HA2 -0.106 3.855 3.960 0.002 0.000 0.315 176 G HA3 -0.106 3.855 3.960 0.002 0.000 0.315 176 G C -1.577 173.273 174.900 -0.083 0.000 1.284 176 G CA -0.985 44.034 45.100 -0.134 0.000 0.985 176 G HN 0.647 nan 8.290 nan 0.000 0.504 177 D N 1.105 121.467 120.400 -0.062 0.000 2.400 177 D HA 0.381 5.022 4.640 0.002 0.000 0.238 177 D C -0.953 175.324 176.300 -0.038 0.000 1.157 177 D CA -0.583 53.392 54.000 -0.043 0.000 0.889 177 D CB 1.018 41.797 40.800 -0.034 0.000 1.199 177 D HN 0.089 nan 8.370 nan 0.000 0.436 178 P HA -0.212 nan 4.420 nan 0.000 0.216 178 P C 1.041 178.328 177.300 -0.021 0.000 1.157 178 P CA 1.550 64.637 63.100 -0.022 0.000 0.880 178 P CB 0.238 31.929 31.700 -0.016 0.000 0.791 179 K N -1.137 119.251 120.400 -0.020 0.000 2.217 179 K HA -0.066 4.255 4.320 0.002 0.000 0.202 179 K C 1.709 178.296 176.600 -0.022 0.000 1.051 179 K CA 1.735 58.010 56.287 -0.019 0.000 0.952 179 K CB -0.157 32.333 32.500 -0.017 0.000 0.736 179 K HN 0.247 nan 8.250 nan 0.000 0.453 180 T N -2.319 112.218 114.554 -0.027 0.000 2.985 180 T HA 0.075 4.426 4.350 0.002 0.000 0.254 180 T C 1.426 176.104 174.700 -0.036 0.000 1.021 180 T CA -0.141 61.942 62.100 -0.029 0.000 0.957 180 T CB 0.117 68.967 68.868 -0.031 0.000 1.047 180 T HN 0.233 nan 8.240 nan 0.000 0.511 181 K N 0.198 120.572 120.400 -0.044 0.000 2.147 181 K HA 0.030 4.350 4.320 0.002 0.000 0.205 181 K C 1.849 178.429 176.600 -0.034 0.000 1.049 181 K CA 1.314 57.566 56.287 -0.060 0.000 0.936 181 K CB -0.603 31.859 32.500 -0.063 0.000 0.722 181 K HN 0.351 nan 8.250 nan 0.000 0.446 182 c N 1.440 120.029 118.600 -0.019 0.000 2.881 182 c HA 0.553 5.123 4.570 0.002 0.000 0.290 182 c C 0.786 174.869 174.090 -0.012 0.000 1.362 182 c CA -0.835 55.489 56.329 -0.008 0.000 1.757 182 c CB -1.366 41.139 42.510 -0.009 0.000 2.265 182 c HN 0.560 nan 8.230 nan 0.000 0.600 183 A N 0.412 123.225 122.820 -0.012 0.000 2.366 183 A HA 0.383 4.704 4.320 0.002 0.000 0.249 183 A C 1.239 178.825 177.584 0.003 0.000 1.084 183 A CA -0.099 51.933 52.037 -0.008 0.000 0.794 183 A CB 0.254 19.249 19.000 -0.008 0.000 1.034 183 A HN 0.647 nan 8.150 nan 0.000 0.491 184 R N 0.243 120.750 120.500 0.012 0.000 2.285 184 R HA -0.100 4.241 4.340 0.002 0.000 0.213 184 R C 0.133 176.450 176.300 0.030 0.000 1.068 184 R CA 1.311 57.427 56.100 0.026 0.000 1.004 184 R CB -0.088 30.253 30.300 0.068 0.000 0.873 184 R HN 0.840 nan 8.270 nan 0.000 0.467 185 N N -0.524 118.191 118.700 0.025 0.000 2.282 185 N HA 0.113 4.854 4.740 0.002 0.000 0.240 185 N C -0.243 175.278 175.510 0.018 0.000 1.182 185 N CA -0.214 52.852 53.050 0.026 0.000 0.874 185 N CB 0.420 38.922 38.487 0.026 0.000 1.126 185 N HN -0.026 nan 8.380 nan 0.000 0.516 186 A N 1.359 124.188 122.820 0.015 0.000 2.409 186 A HA 0.293 4.614 4.320 0.002 0.000 0.246 186 A C -0.979 176.613 177.584 0.013 0.000 1.099 186 A CA -0.709 51.329 52.037 0.000 0.000 0.789 186 A CB -0.035 18.965 19.000 -0.001 0.000 1.053 186 A HN 0.114 nan 8.150 nan 0.000 0.503 187 P HA -0.165 nan 4.420 nan 0.000 0.216 187 P C 0.387 177.795 177.300 0.180 0.000 1.154 187 P CA 1.508 64.602 63.100 -0.010 0.000 0.865 187 P CB -0.047 31.562 31.700 -0.153 0.000 0.789 188 Y N -0.650 119.661 120.300 0.019 0.000 2.495 188 Y HA 0.197 4.748 4.550 0.001 0.000 0.293 188 Y C 1.266 177.190 175.900 0.039 0.000 1.186 188 Y CA -1.009 57.115 58.100 0.040 0.000 1.266 188 Y CB -1.336 37.146 38.460 0.037 0.000 1.101 188 Y HN -0.036 nan 8.280 nan 0.000 0.517 189 S N -0.861 114.941 115.700 0.170 0.000 2.652 189 S HA 0.733 5.203 4.470 0.002 0.000 0.270 189 S C 0.675 175.312 174.600 0.062 0.000 1.243 189 S CA 0.040 58.294 58.200 0.091 0.000 0.999 189 S CB 1.821 65.053 63.200 0.054 0.000 0.973 189 S HN 0.670 nan 8.310 nan 0.000 0.544 190 G N 0.870 109.664 108.800 -0.010 0.000 2.828 190 G HA2 -0.228 3.733 3.960 0.002 0.000 0.463 190 G HA3 -0.228 3.733 3.960 0.002 0.000 0.463 190 G C -0.074 174.792 174.900 -0.058 0.000 1.394 190 G CA 0.174 45.221 45.100 -0.088 0.000 0.862 190 G HN 0.873 nan 8.290 nan 0.000 0.540 191 Y N 0.362 120.689 120.300 0.044 0.000 2.145 191 Y HA -0.057 4.494 4.550 0.002 0.000 0.286 191 Y C 3.371 179.297 175.900 0.043 0.000 1.145 191 Y CA 2.265 60.374 58.100 0.015 0.000 1.148 191 Y CB -0.593 37.828 38.460 -0.065 0.000 0.981 191 Y HN 0.436 nan 8.280 nan 0.000 0.507 192 S N -0.340 115.501 115.700 0.234 0.000 2.406 192 S HA -0.088 4.383 4.470 0.002 0.000 0.228 192 S C 2.381 177.172 174.600 0.319 0.000 1.020 192 S CA 0.915 59.258 58.200 0.239 0.000 0.965 192 S CB -0.841 62.468 63.200 0.182 0.000 0.798 192 S HN 0.647 nan 8.310 nan 0.000 0.488 193 G N 1.475 110.404 108.800 0.215 0.000 2.418 193 G HA2 -0.074 3.887 3.960 0.002 0.000 0.217 193 G HA3 -0.074 3.887 3.960 0.002 0.000 0.217 193 G C 1.525 176.485 174.900 0.100 0.000 1.158 193 G CA 0.865 46.095 45.100 0.217 0.000 0.771 193 G HN 0.565 nan 8.290 nan 0.000 0.545 194 A N 0.124 122.983 122.820 0.065 0.000 1.969 194 A HA 0.149 4.470 4.320 0.002 0.000 0.218 194 A C 2.122 179.642 177.584 -0.107 0.000 1.169 194 A CA 1.371 53.381 52.037 -0.045 0.000 0.635 194 A CB -0.461 18.545 19.000 0.011 0.000 0.810 194 A HN 0.395 nan 8.150 nan 0.000 0.445 195 F N 0.306 120.181 119.950 -0.126 0.000 2.146 195 F HA -0.156 4.372 4.527 0.002 0.000 0.298 195 F C 2.155 177.781 175.800 -0.289 0.000 1.096 195 F CA 2.194 60.060 58.000 -0.223 0.000 1.275 195 F CB -0.381 38.479 39.000 -0.233 0.000 1.008 195 F HN 0.378 nan 8.300 nan 0.000 0.480 196 H N -1.598 117.358 119.070 -0.190 0.000 2.423 196 H HA -0.150 4.407 4.556 0.001 0.000 0.297 196 H C 2.541 177.543 175.328 -0.543 0.000 1.075 196 H CA 1.687 57.580 56.048 -0.259 0.000 1.342 196 H CB -0.756 29.018 29.762 0.020 0.000 1.395 196 H HN 0.480 nan 8.280 nan 0.000 0.530 197 c N 0.151 118.250 118.600 -0.836 0.000 2.413 197 c HA -0.118 4.453 4.570 0.002 0.000 0.277 197 c C 2.634 176.410 174.090 -0.523 0.000 1.265 197 c CA 1.042 56.689 56.329 -1.138 0.000 1.752 197 c CB -1.230 40.646 42.510 -1.056 0.000 1.998 197 c HN 0.608 nan 8.230 nan 0.000 0.489 198 L N 1.618 122.557 121.223 -0.473 0.000 2.023 198 L HA -0.037 4.304 4.340 0.002 0.000 0.205 198 L C 2.654 179.322 176.870 -0.336 0.000 1.073 198 L CA 2.495 57.115 54.840 -0.366 0.000 0.745 198 L CB -1.054 40.768 42.059 -0.394 0.000 0.900 198 L HN 0.399 nan 8.230 nan 0.000 0.435 199 K N -0.668 119.412 120.400 -0.535 0.000 2.113 199 K HA -0.225 4.096 4.320 0.002 0.000 0.208 199 K C 1.129 177.638 176.600 -0.152 0.000 1.047 199 K CA 1.979 58.057 56.287 -0.349 0.000 0.928 199 K CB -0.213 31.950 32.500 -0.561 0.000 0.716 199 K HN 0.424 nan 8.250 nan 0.000 0.446 200 D N -0.799 119.525 120.400 -0.127 0.000 2.349 200 D HA 0.057 4.698 4.640 0.002 0.000 0.224 200 D C 0.817 177.110 176.300 -0.012 0.000 1.029 200 D CA 0.975 54.970 54.000 -0.009 0.000 0.879 200 D CB 0.453 41.315 40.800 0.103 0.000 0.906 200 D HN 0.523 nan 8.370 nan 0.000 0.528 201 G N 1.220 109.984 108.800 -0.060 0.000 2.147 201 G HA2 -0.301 3.660 3.960 0.002 0.000 0.244 201 G HA3 -0.301 3.660 3.960 0.002 0.000 0.244 201 G C 1.211 176.098 174.900 -0.022 0.000 1.005 201 G CA 0.065 45.142 45.100 -0.038 0.000 0.713 201 G HN 0.207 nan 8.290 nan 0.000 0.515 202 K N 0.028 120.406 120.400 -0.036 0.000 2.400 202 K HA 0.226 4.547 4.320 0.002 0.000 0.194 202 K C 1.380 177.958 176.600 -0.037 0.000 1.033 202 K CA 1.026 57.315 56.287 0.004 0.000 1.021 202 K CB 0.628 33.184 32.500 0.093 0.000 0.808 202 K HN 0.676 nan 8.250 nan 0.000 0.505 203 G N 0.023 108.765 108.800 -0.096 0.000 2.619 203 G HA2 0.241 4.202 3.960 0.002 0.000 0.296 203 G HA3 0.241 4.202 3.960 0.002 0.000 0.296 203 G C -0.462 174.385 174.900 -0.089 0.000 1.334 203 G CA -0.466 44.568 45.100 -0.109 0.000 0.934 203 G HN -0.174 nan 8.290 nan 0.000 0.476 204 D N -0.929 119.427 120.400 -0.074 0.000 2.327 204 D HA 0.066 4.707 4.640 0.002 0.000 0.205 204 D C 0.474 176.831 176.300 0.095 0.000 0.989 204 D CA 0.795 54.806 54.000 0.018 0.000 0.873 204 D CB 1.518 42.246 40.800 -0.120 0.000 0.955 204 D HN 0.168 nan 8.370 nan 0.000 0.515 205 V N -0.042 119.806 119.914 -0.109 0.000 2.888 205 V HA 0.671 4.792 4.120 0.002 0.000 0.309 205 V C -1.823 173.954 176.094 -0.529 0.000 1.114 205 V CA -0.776 61.355 62.300 -0.282 0.000 0.940 205 V CB 2.094 33.724 31.823 -0.322 0.000 1.021 205 V HN 0.016 nan 8.190 nan 0.000 0.426 206 A N 5.564 128.049 122.820 -0.560 0.000 2.330 206 A HA 0.851 5.172 4.320 0.002 0.000 0.313 206 A C -1.287 175.958 177.584 -0.565 0.000 1.124 206 A CA -0.362 51.389 52.037 -0.475 0.000 0.774 206 A CB 0.880 19.726 19.000 -0.256 0.000 1.198 206 A HN 0.742 nan 8.150 nan 0.000 0.465 207 F N 3.094 122.889 119.950 -0.258 0.000 2.335 207 F HA 0.463 4.990 4.527 0.001 0.000 0.365 207 F C 0.801 176.562 175.800 -0.065 0.000 1.122 207 F CA 0.000 57.859 58.000 -0.235 0.000 1.151 207 F CB 1.102 39.928 39.000 -0.290 0.000 1.282 207 F HN 0.540 nan 8.300 nan 0.000 0.513 208 V N 0.293 120.270 119.914 0.106 0.000 3.329 208 V HA 0.682 4.803 4.120 0.002 0.000 0.308 208 V C -0.712 175.500 176.094 0.197 0.000 1.375 208 V CA -1.252 61.183 62.300 0.225 0.000 1.015 208 V CB 1.775 33.687 31.823 0.149 0.000 1.155 208 V HN 0.462 nan 8.190 nan 0.000 0.479 209 K N -0.955 119.474 120.400 0.049 0.000 2.313 209 K HA 0.526 4.847 4.320 0.002 0.000 0.235 209 K C 0.907 177.387 176.600 -0.201 0.000 1.035 209 K CA 0.078 56.324 56.287 -0.069 0.000 0.868 209 K CB 1.349 33.610 32.500 -0.399 0.000 1.232 209 K HN 0.928 nan 8.250 nan 0.000 0.459 210 H N -1.680 117.232 119.070 -0.265 0.000 2.489 210 H HA -0.094 4.463 4.556 0.001 0.000 0.293 210 H C 1.266 176.307 175.328 -0.477 0.000 1.066 210 H CA 1.842 57.603 56.048 -0.479 0.000 1.305 210 H CB -0.330 28.868 29.762 -0.939 0.000 1.386 210 H HN 0.761 nan 8.280 nan 0.000 0.551 211 T N -3.798 110.233 114.554 -0.872 0.000 3.065 211 T HA 0.033 4.384 4.350 0.002 0.000 0.252 211 T C 1.681 176.101 174.700 -0.466 0.000 1.099 211 T CA 0.508 62.230 62.100 -0.629 0.000 1.063 211 T CB -0.438 68.021 68.868 -0.682 0.000 0.948 211 T HN 0.369 nan 8.240 nan 0.000 0.506 212 T N 2.369 116.652 114.554 -0.453 0.000 2.720 212 T HA -0.090 4.261 4.350 0.002 0.000 0.268 212 T C 2.009 176.366 174.700 -0.572 0.000 1.037 212 T CA 1.456 63.309 62.100 -0.412 0.000 1.144 212 T CB -0.577 68.129 68.868 -0.270 0.000 0.864 212 T HN 0.284 nan 8.240 nan 0.000 0.444 213 V N 1.802 121.392 119.914 -0.540 0.000 2.427 213 V HA -0.151 3.970 4.120 0.002 0.000 0.248 213 V C 2.225 178.015 176.094 -0.506 0.000 1.051 213 V CA 1.580 63.452 62.300 -0.713 0.000 1.048 213 V CB -0.780 30.805 31.823 -0.398 0.000 0.666 213 V HN 0.489 nan 8.190 nan 0.000 0.456 214 N N -0.083 118.424 118.700 -0.323 0.000 2.166 214 N HA -0.174 4.567 4.740 0.002 0.000 0.186 214 N C 1.836 177.205 175.510 -0.235 0.000 1.019 214 N CA 1.265 54.180 53.050 -0.225 0.000 0.856 214 N CB -0.076 38.314 38.487 -0.162 0.000 0.993 214 N HN 0.555 nan 8.380 nan 0.000 0.426 215 E N -0.219 119.810 120.200 -0.286 0.000 2.268 215 E HA -0.039 4.312 4.350 0.002 0.000 0.195 215 E C 0.866 177.327 176.600 -0.231 0.000 0.995 215 E CA 0.632 56.891 56.400 -0.234 0.000 0.836 215 E CB 0.154 29.711 29.700 -0.238 0.000 0.763 215 E HN 0.440 nan 8.360 nan 0.000 0.491 216 N N -0.948 117.525 118.700 -0.379 0.000 2.445 216 N HA 0.105 4.846 4.740 0.002 0.000 0.204 216 N C 0.001 175.358 175.510 -0.255 0.000 1.098 216 N CA 0.351 53.198 53.050 -0.338 0.000 0.859 216 N CB 1.443 39.582 38.487 -0.580 0.000 1.249 216 N HN -0.070 nan 8.380 nan 0.000 0.462 217 A N 1.687 124.309 122.820 -0.331 0.000 3.410 217 A HA 0.327 4.648 4.320 0.002 0.000 0.276 217 A C -1.969 175.571 177.584 -0.074 0.000 0.995 217 A CA -0.808 51.172 52.037 -0.095 0.000 0.934 217 A CB 0.658 19.695 19.000 0.061 0.000 1.191 217 A HN -0.104 nan 8.150 nan 0.000 0.511 218 P HA -0.154 nan 4.420 nan 0.000 0.220 218 P C 0.366 177.660 177.300 -0.010 0.000 1.148 218 P CA 1.206 64.271 63.100 -0.057 0.000 0.803 218 P CB 0.334 31.997 31.700 -0.062 0.000 0.782 219 D N -0.145 120.261 120.400 0.009 0.000 2.234 219 D HA -0.066 4.575 4.640 0.002 0.000 0.205 219 D C 1.523 177.852 176.300 0.048 0.000 0.962 219 D CA 0.999 55.014 54.000 0.025 0.000 0.855 219 D CB -0.107 40.709 40.800 0.027 0.000 0.951 219 D HN 0.383 nan 8.370 nan 0.000 0.500 220 Q N 0.260 120.112 119.800 0.087 0.000 2.186 220 Q HA 0.083 4.424 4.340 0.002 0.000 0.241 220 Q C 1.380 177.519 176.000 0.231 0.000 0.849 220 Q CA -0.202 55.685 55.803 0.139 0.000 1.053 220 Q CB 0.723 29.574 28.738 0.188 0.000 1.146 220 Q HN 0.278 nan 8.270 nan 0.000 0.475 221 K N -0.331 120.166 120.400 0.161 0.000 2.365 221 K HA -0.088 4.233 4.320 0.002 0.000 0.199 221 K C 0.377 177.093 176.600 0.193 0.000 1.045 221 K CA 1.047 57.456 56.287 0.203 0.000 0.962 221 K CB 0.292 32.832 32.500 0.066 0.000 0.759 221 K HN 0.018 nan 8.250 nan 0.000 0.469 222 D N 1.802 122.263 120.400 0.102 0.000 2.349 222 D HA -0.041 4.600 4.640 0.002 0.000 0.224 222 D C 0.606 176.900 176.300 -0.009 0.000 1.029 222 D CA 0.582 54.610 54.000 0.047 0.000 0.879 222 D CB 0.347 41.158 40.800 0.017 0.000 0.906 222 D HN 0.484 nan 8.370 nan 0.000 0.528 223 E N -0.627 119.543 120.200 -0.050 0.000 2.489 223 E HA 0.022 4.373 4.350 0.002 0.000 0.193 223 E C -0.351 175.923 176.600 -0.543 0.000 1.057 223 E CA 0.179 56.405 56.400 -0.289 0.000 0.866 223 E CB 0.389 29.878 29.700 -0.351 0.000 0.916 223 E HN 0.281 nan 8.360 nan 0.000 0.500 224 Y N 0.212 120.519 120.300 0.010 0.000 2.602 224 Y HA 0.350 4.901 4.550 0.001 0.000 0.342 224 Y C 0.209 176.107 175.900 -0.004 0.000 1.029 224 Y CA -1.182 56.924 58.100 0.010 0.000 1.080 224 Y CB 1.606 40.107 38.460 0.069 0.000 1.284 224 Y HN -0.138 nan 8.280 nan 0.000 0.485 225 E N 0.404 120.697 120.200 0.154 0.000 2.454 225 E HA 0.619 4.970 4.350 0.002 0.000 0.279 225 E C -2.070 174.567 176.600 0.061 0.000 1.029 225 E CA -1.051 55.395 56.400 0.077 0.000 0.831 225 E CB 1.919 31.627 29.700 0.013 0.000 1.405 225 E HN 0.490 nan 8.360 nan 0.000 0.463 226 L N 0.892 122.148 121.223 0.055 0.000 2.325 226 L HA 0.459 4.800 4.340 0.002 0.000 0.278 226 L C -0.654 176.265 176.870 0.082 0.000 1.023 226 L CA -1.305 53.579 54.840 0.072 0.000 0.811 226 L CB 1.252 43.374 42.059 0.104 0.000 1.249 226 L HN 0.426 nan 8.230 nan 0.000 0.431 227 L N 2.610 123.916 121.223 0.139 0.000 2.257 227 L HA 0.402 4.743 4.340 0.002 0.000 0.290 227 L C -0.442 176.657 176.870 0.382 0.000 1.044 227 L CA 0.134 55.103 54.840 0.215 0.000 0.810 227 L CB 0.704 42.914 42.059 0.252 0.000 1.193 227 L HN 0.665 nan 8.230 nan 0.000 0.425 228 c N 3.948 122.689 118.600 0.235 0.000 2.358 228 c HA 0.324 4.895 4.570 0.002 0.000 0.354 228 c C 2.005 176.117 174.090 0.037 0.000 1.183 228 c CA -1.020 55.416 56.329 0.178 0.000 2.150 228 c CB 1.150 43.711 42.510 0.086 0.000 2.361 228 c HN 0.853 nan 8.230 nan 0.000 0.535 229 L N 1.456 122.591 121.223 -0.146 0.000 2.265 229 L HA -0.119 4.222 4.340 0.002 0.000 0.215 229 L C 1.915 178.702 176.870 -0.138 0.000 1.117 229 L CA 1.494 56.160 54.840 -0.291 0.000 0.782 229 L CB -0.411 41.419 42.059 -0.382 0.000 0.914 229 L HN 0.834 nan 8.230 nan 0.000 0.441 230 D N -0.775 119.585 120.400 -0.068 0.000 2.319 230 D HA 0.038 4.679 4.640 0.002 0.000 0.230 230 D C 1.403 177.696 176.300 -0.011 0.000 1.094 230 D CA 0.717 54.695 54.000 -0.037 0.000 0.856 230 D CB 0.222 41.007 40.800 -0.025 0.000 0.915 230 D HN 0.244 nan 8.370 nan 0.000 0.517 231 G N 0.006 108.807 108.800 0.002 0.000 2.175 231 G HA2 -0.286 3.675 3.960 0.002 0.000 0.244 231 G HA3 -0.286 3.675 3.960 0.002 0.000 0.244 231 G C 0.462 175.379 174.900 0.029 0.000 0.982 231 G CA 0.456 45.573 45.100 0.028 0.000 0.641 231 G HN 0.805 nan 8.290 nan 0.000 0.527 232 S N -0.830 114.884 115.700 0.022 0.000 2.713 232 S HA 0.835 5.306 4.470 0.002 0.000 0.277 232 S C 0.088 174.701 174.600 0.021 0.000 1.168 232 S CA -0.542 57.667 58.200 0.015 0.000 0.994 232 S CB 1.870 65.075 63.200 0.008 0.000 1.054 232 S HN 0.504 nan 8.310 nan 0.000 0.555 233 R N 0.410 120.911 120.500 0.003 0.000 2.534 233 R HA 0.505 4.846 4.340 0.002 0.000 0.301 233 R C -0.676 175.626 176.300 0.003 0.000 0.961 233 R CA -0.456 55.642 56.100 -0.002 0.000 0.871 233 R CB 1.820 32.094 30.300 -0.042 0.000 1.170 233 R HN 0.696 nan 8.270 nan 0.000 0.446 234 Q N 2.419 122.230 119.800 0.018 0.000 2.458 234 Q HA 0.485 4.826 4.340 0.002 0.000 0.282 234 Q C -2.423 173.588 176.000 0.019 0.000 1.106 234 Q CA -2.295 53.515 55.803 0.012 0.000 0.814 234 Q CB 2.776 31.521 28.738 0.013 0.000 1.425 234 Q HN 0.333 nan 8.270 nan 0.000 0.437 235 P HA -0.024 nan 4.420 nan 0.000 0.272 235 P C 0.627 177.954 177.300 0.046 0.000 1.230 235 P CA -0.021 63.093 63.100 0.024 0.000 0.788 235 P CB 0.757 32.462 31.700 0.008 0.000 0.949 236 V N 1.110 121.064 119.914 0.068 0.000 2.380 236 V HA -0.225 3.896 4.120 0.002 0.000 0.251 236 V C 1.623 177.801 176.094 0.139 0.000 1.063 236 V CA 2.140 64.496 62.300 0.093 0.000 1.055 236 V CB -1.053 30.817 31.823 0.078 0.000 0.657 236 V HN 0.559 nan 8.190 nan 0.000 0.455 237 D N -0.326 120.125 120.400 0.084 0.000 2.363 237 D HA -0.034 4.607 4.640 0.002 0.000 0.226 237 D C 1.108 177.333 176.300 -0.125 0.000 1.020 237 D CA 0.424 54.459 54.000 0.059 0.000 0.892 237 D CB -0.254 40.548 40.800 0.003 0.000 0.900 237 D HN 0.412 nan 8.370 nan 0.000 0.531 238 N N 0.287 118.936 118.700 -0.086 0.000 2.346 238 N HA -0.008 4.733 4.740 0.002 0.000 0.225 238 N C 1.067 176.475 175.510 -0.169 0.000 1.144 238 N CA -0.180 52.770 53.050 -0.166 0.000 0.837 238 N CB -0.338 38.102 38.487 -0.078 0.000 1.069 238 N HN 0.364 nan 8.380 nan 0.000 0.487 239 Y N -0.053 120.186 120.300 -0.103 0.000 2.315 239 Y HA -0.086 4.465 4.550 0.001 0.000 0.288 239 Y C 1.473 177.170 175.900 -0.337 0.000 1.154 239 Y CA 1.006 59.013 58.100 -0.155 0.000 1.229 239 Y CB -0.406 37.980 38.460 -0.125 0.000 0.980 239 Y HN -0.080 nan 8.280 nan 0.000 0.540 240 K N 0.248 120.266 120.400 -0.636 0.000 2.147 240 K HA -0.094 4.227 4.320 0.002 0.000 0.205 240 K C 1.679 178.142 176.600 -0.228 0.000 1.049 240 K CA 1.844 57.823 56.287 -0.513 0.000 0.936 240 K CB -0.336 31.899 32.500 -0.441 0.000 0.722 240 K HN 0.635 nan 8.250 nan 0.000 0.446 241 T N -3.354 111.100 114.554 -0.166 0.000 3.054 241 T HA 0.120 4.471 4.350 0.002 0.000 0.255 241 T C 0.664 175.352 174.700 -0.019 0.000 1.035 241 T CA -0.436 61.619 62.100 -0.074 0.000 0.941 241 T CB 0.065 68.886 68.868 -0.078 0.000 1.026 241 T HN 0.145 nan 8.240 nan 0.000 0.533 242 c N 3.504 122.110 118.600 0.010 0.000 3.517 242 c HA 0.650 5.221 4.570 0.002 0.000 0.202 242 c C -0.532 173.672 174.090 0.190 0.000 1.370 242 c CA -0.954 55.430 56.329 0.092 0.000 1.308 242 c CB -2.028 40.530 42.510 0.080 0.000 1.840 242 c HN 0.788 nan 8.230 nan 0.000 0.525 243 N N -0.892 117.938 118.700 0.217 0.000 2.405 243 N HA 0.609 5.350 4.740 0.002 0.000 0.285 243 N C -0.168 175.602 175.510 0.434 0.000 1.262 243 N CA -0.794 52.468 53.050 0.354 0.000 0.773 243 N CB 0.713 39.381 38.487 0.301 0.000 1.490 243 N HN 0.190 nan 8.380 nan 0.000 0.486 244 W N 0.336 121.703 121.300 0.111 0.000 2.942 244 W HA 0.625 5.286 4.660 0.001 0.000 0.263 244 W C 0.131 176.669 176.519 0.031 0.000 1.296 244 W CA 0.591 57.978 57.345 0.072 0.000 1.504 244 W CB -0.237 29.279 29.460 0.093 0.000 1.096 244 W HN 0.856 nan 8.180 nan 0.000 0.639 245 A N -0.364 122.607 122.820 0.250 0.000 2.549 245 A HA 0.523 4.844 4.320 0.002 0.000 0.297 245 A C -1.298 176.298 177.584 0.019 0.000 0.983 245 A CA -1.021 51.068 52.037 0.086 0.000 0.654 245 A CB 0.558 19.548 19.000 -0.017 0.000 1.319 245 A HN -0.026 nan 8.150 nan 0.000 0.428 246 R N 0.641 121.071 120.500 -0.116 0.000 2.295 246 R HA 0.664 5.005 4.340 0.002 0.000 0.324 246 R C -0.708 175.342 176.300 -0.417 0.000 0.968 246 R CA -0.280 55.610 56.100 -0.349 0.000 0.837 246 R CB 1.160 31.242 30.300 -0.363 0.000 1.133 246 R HN 1.248 nan 8.270 nan 0.000 0.450 247 V N 1.182 120.745 119.914 -0.585 0.000 2.864 247 V HA 0.772 4.893 4.120 0.002 0.000 0.314 247 V C 0.130 175.906 176.094 -0.530 0.000 1.073 247 V CA -1.313 60.591 62.300 -0.659 0.000 0.956 247 V CB 1.614 32.944 31.823 -0.821 0.000 1.023 247 V HN 0.897 nan 8.190 nan 0.000 0.435 248 A N 2.345 124.965 122.820 -0.332 0.000 2.531 248 A HA 0.649 4.969 4.320 0.002 0.000 0.236 248 A C 0.948 178.627 177.584 0.159 0.000 1.062 248 A CA 0.403 52.343 52.037 -0.162 0.000 0.760 248 A CB -0.239 18.576 19.000 -0.308 0.000 0.995 248 A HN 2.267 nan 8.150 nan 0.000 0.501 249 A N 2.104 125.160 122.820 0.395 0.000 2.507 249 A HA 0.286 4.607 4.320 0.002 0.000 0.235 249 A C 0.509 178.574 177.584 0.801 0.000 1.070 249 A CA -0.044 52.460 52.037 0.777 0.000 0.768 249 A CB -0.371 18.973 19.000 0.573 0.000 1.011 249 A HN 0.919 nan 8.150 nan 0.000 0.502 250 H N -0.277 119.174 119.070 0.636 0.000 2.948 250 H HA 0.280 4.836 4.556 0.001 0.000 0.351 250 H C 0.511 176.069 175.328 0.384 0.000 1.079 250 H CA 0.866 57.194 56.048 0.467 0.000 1.407 250 H CB 0.559 30.569 29.762 0.413 0.000 1.373 250 H HN 0.830 nan 8.280 nan 0.000 0.605 251 A N 3.087 126.118 122.820 0.353 0.000 2.475 251 A HA 0.391 4.712 4.320 0.002 0.000 0.301 251 A C -0.649 177.044 177.584 0.181 0.000 1.059 251 A CA -0.716 51.432 52.037 0.186 0.000 0.710 251 A CB 1.331 20.223 19.000 -0.180 0.000 1.288 251 A HN 0.452 nan 8.150 nan 0.000 0.408 252 V N 2.305 122.361 119.914 0.237 0.000 2.508 252 V HA 0.389 4.510 4.120 0.002 0.000 0.281 252 V C 0.491 176.620 176.094 0.059 0.000 1.041 252 V CA 0.067 62.504 62.300 0.228 0.000 1.016 252 V CB 0.721 32.794 31.823 0.418 0.000 0.984 252 V HN 0.987 nan 8.190 nan 0.000 0.478 253 V N 2.473 122.379 119.914 -0.013 0.000 2.815 253 V HA 1.085 5.206 4.120 0.002 0.000 0.314 253 V C -0.117 175.929 176.094 -0.079 0.000 1.064 253 V CA -0.463 61.808 62.300 -0.049 0.000 0.952 253 V CB 1.601 33.396 31.823 -0.047 0.000 1.020 253 V HN 1.192 nan 8.190 nan 0.000 0.439 254 A N 2.830 125.618 122.820 -0.054 0.000 2.610 254 A HA 0.775 5.096 4.320 0.002 0.000 0.291 254 A C -0.415 177.153 177.584 -0.028 0.000 1.086 254 A CA -1.209 50.797 52.037 -0.052 0.000 0.677 254 A CB 1.353 20.340 19.000 -0.021 0.000 1.278 254 A HN 0.925 nan 8.150 nan 0.000 0.414 255 R N 0.539 121.025 120.500 -0.023 0.000 2.679 255 R HA 0.158 4.498 4.340 0.002 0.000 0.268 255 R C -0.842 175.458 176.300 0.001 0.000 1.044 255 R CA -0.130 55.967 56.100 -0.006 0.000 1.105 255 R CB 0.367 30.665 30.300 -0.004 0.000 0.989 255 R HN 0.639 nan 8.270 nan 0.000 0.447 256 D N 2.509 122.911 120.400 0.004 0.000 2.551 256 D HA 0.034 4.674 4.640 0.002 0.000 0.223 256 D C -0.895 175.410 176.300 0.008 0.000 1.144 256 D CA -0.070 53.933 54.000 0.005 0.000 1.025 256 D CB -0.260 40.542 40.800 0.003 0.000 1.085 256 D HN 0.469 nan 8.370 nan 0.000 0.506 257 D N -0.332 120.075 120.400 0.012 0.000 2.812 257 D HA 0.101 4.742 4.640 0.002 0.000 0.318 257 D C 0.558 176.871 176.300 0.023 0.000 1.234 257 D CA -0.761 53.248 54.000 0.014 0.000 0.989 257 D CB -0.292 40.515 40.800 0.011 0.000 1.442 257 D HN 0.103 nan 8.370 nan 0.000 0.537 258 N N -1.103 117.612 118.700 0.025 0.000 2.521 258 N HA -0.059 4.682 4.740 0.002 0.000 0.188 258 N C 1.057 176.595 175.510 0.046 0.000 1.146 258 N CA 0.256 53.327 53.050 0.035 0.000 0.893 258 N CB 0.160 38.666 38.487 0.031 0.000 0.975 258 N HN 0.184 nan 8.380 nan 0.000 0.451 259 K N 0.246 120.672 120.400 0.043 0.000 2.365 259 K HA 0.126 4.447 4.320 0.002 0.000 0.199 259 K C 1.261 177.910 176.600 0.081 0.000 1.045 259 K CA 0.217 56.536 56.287 0.053 0.000 0.962 259 K CB -0.060 32.460 32.500 0.034 0.000 0.759 259 K HN 0.072 nan 8.250 nan 0.000 0.469 260 V N 1.425 121.386 119.914 0.079 0.000 2.380 260 V HA -0.248 3.873 4.120 0.002 0.000 0.251 260 V C 2.362 178.557 176.094 0.169 0.000 1.063 260 V CA 2.128 64.494 62.300 0.110 0.000 1.055 260 V CB -0.426 31.441 31.823 0.072 0.000 0.657 260 V HN 0.503 nan 8.190 nan 0.000 0.455 261 E N 0.065 120.353 120.200 0.147 0.000 2.150 261 E HA -0.236 4.115 4.350 0.002 0.000 0.193 261 E C 1.740 178.463 176.600 0.203 0.000 0.985 261 E CA 1.396 57.910 56.400 0.190 0.000 0.814 261 E CB -0.122 29.659 29.700 0.136 0.000 0.752 261 E HN 0.593 nan 8.360 nan 0.000 0.466 262 D N 0.496 120.992 120.400 0.159 0.000 2.144 262 D HA -0.080 4.561 4.640 0.002 0.000 0.200 262 D C 2.108 178.539 176.300 0.218 0.000 0.978 262 D CA 0.769 54.864 54.000 0.157 0.000 0.833 262 D CB -0.168 40.699 40.800 0.112 0.000 0.961 262 D HN 0.318 nan 8.370 nan 0.000 0.470 263 I N -0.141 120.572 120.570 0.239 0.000 2.252 263 I HA -0.183 3.987 4.170 0.002 0.000 0.245 263 I C 2.470 178.837 176.117 0.416 0.000 1.102 263 I CA 0.742 62.237 61.300 0.324 0.000 1.385 263 I CB -0.160 38.006 38.000 0.276 0.000 1.064 263 I HN 0.174 nan 8.210 nan 0.000 0.414 264 W N 1.517 122.932 121.300 0.192 0.000 2.418 264 W HA -0.166 4.495 4.660 0.001 0.000 0.292 264 W C 2.387 178.992 176.519 0.145 0.000 1.213 264 W CA 1.157 58.600 57.345 0.163 0.000 1.283 264 W CB 0.070 29.595 29.460 0.107 0.000 1.119 264 W HN 0.056 nan 8.180 nan 0.000 0.542 265 S N 0.793 116.513 115.700 0.032 0.000 2.383 265 S HA -0.207 4.264 4.470 0.002 0.000 0.227 265 S C 1.417 175.937 174.600 -0.133 0.000 1.026 265 S CA 1.526 59.656 58.200 -0.116 0.000 0.981 265 S CB -0.867 62.350 63.200 0.029 0.000 0.818 265 S HN 0.372 nan 8.310 nan 0.000 0.472 266 F N 2.398 122.302 119.950 -0.077 0.000 2.075 266 F HA -0.060 4.468 4.527 0.001 0.000 0.297 266 F C 1.793 177.523 175.800 -0.117 0.000 1.113 266 F CA 1.333 59.304 58.000 -0.048 0.000 1.218 266 F CB -0.385 38.647 39.000 0.054 0.000 0.984 266 F HN 0.082 nan 8.300 nan 0.000 0.472 267 L N -0.782 120.391 121.223 -0.084 0.000 2.093 267 L HA -0.208 4.133 4.340 0.002 0.000 0.208 267 L C 2.755 179.280 176.870 -0.574 0.000 1.085 267 L CA 1.444 56.141 54.840 -0.237 0.000 0.755 267 L CB -1.003 41.078 42.059 0.035 0.000 0.904 267 L HN 0.240 nan 8.230 nan 0.000 0.435 268 S N -0.157 115.000 115.700 -0.905 0.000 2.368 268 S HA -0.241 4.230 4.470 0.002 0.000 0.225 268 S C 2.097 176.405 174.600 -0.487 0.000 1.030 268 S CA 1.590 59.267 58.200 -0.872 0.000 0.999 268 S CB -0.021 62.558 63.200 -1.035 0.000 0.844 268 S HN 0.298 nan 8.310 nan 0.000 0.459 269 K N 0.244 120.372 120.400 -0.454 0.000 2.031 269 K HA 0.075 4.396 4.320 0.002 0.000 0.205 269 K C 2.293 178.641 176.600 -0.420 0.000 1.049 269 K CA 0.951 57.011 56.287 -0.378 0.000 0.939 269 K CB -0.454 31.846 32.500 -0.334 0.000 0.717 269 K HN 0.377 nan 8.250 nan 0.000 0.438 270 A N 1.956 124.459 122.820 -0.528 0.000 1.908 270 A HA -0.256 4.065 4.320 0.002 0.000 0.218 270 A C 2.005 179.438 177.584 -0.252 0.000 1.181 270 A CA 1.926 53.734 52.037 -0.382 0.000 0.627 270 A CB -0.668 18.008 19.000 -0.540 0.000 0.818 270 A HN 0.644 nan 8.150 nan 0.000 0.445 271 Q N -1.045 118.587 119.800 -0.281 0.000 2.378 271 Q HA -0.009 4.332 4.340 0.002 0.000 0.205 271 Q C 1.790 177.692 176.000 -0.164 0.000 0.954 271 Q CA 1.413 57.102 55.803 -0.190 0.000 0.901 271 Q CB -0.332 28.369 28.738 -0.061 0.000 0.981 271 Q HN 0.457 nan 8.270 nan 0.000 0.483 272 S N 1.645 117.208 115.700 -0.228 0.000 2.383 272 S HA -0.106 4.365 4.470 0.002 0.000 0.227 272 S C 1.074 175.501 174.600 -0.289 0.000 1.026 272 S CA 1.387 59.458 58.200 -0.216 0.000 0.981 272 S CB -0.074 62.993 63.200 -0.221 0.000 0.818 272 S HN 0.471 nan 8.310 nan 0.000 0.472 273 D N -0.082 120.034 120.400 -0.473 0.000 2.277 273 D HA 0.117 4.758 4.640 0.002 0.000 0.209 273 D C 0.243 176.023 176.300 -0.867 0.000 0.970 273 D CA 0.751 54.278 54.000 -0.789 0.000 0.874 273 D CB 0.032 40.077 40.800 -1.259 0.000 0.982 273 D HN 0.390 nan 8.370 nan 0.000 0.504 274 F N 0.264 120.124 119.950 -0.149 0.000 2.791 274 F HA 0.391 4.919 4.527 0.002 0.000 0.316 274 F C 1.340 177.000 175.800 -0.234 0.000 1.134 274 F CA -0.879 57.025 58.000 -0.160 0.000 1.222 274 F CB 0.384 39.381 39.000 -0.004 0.000 1.034 274 F HN -0.238 nan 8.300 nan 0.000 0.516 275 G N 0.521 109.286 108.800 -0.058 0.000 2.489 275 G HA2 0.275 4.236 3.960 0.002 0.000 0.271 275 G HA3 0.275 4.236 3.960 0.002 0.000 0.271 275 G C 1.261 176.226 174.900 0.108 0.000 1.427 275 G CA 0.226 45.350 45.100 0.040 0.000 1.057 275 G HN 0.125 nan 8.290 nan 0.000 0.532 276 V N -1.511 118.519 119.914 0.193 0.000 2.759 276 V HA -0.004 4.117 4.120 0.002 0.000 0.256 276 V C 1.467 177.630 176.094 0.116 0.000 1.080 276 V CA 2.103 64.511 62.300 0.179 0.000 1.101 276 V CB -0.560 31.346 31.823 0.138 0.000 0.698 276 V HN 0.617 nan 8.190 nan 0.000 0.477 277 D N -0.048 120.390 120.400 0.062 0.000 2.427 277 D HA 0.088 4.729 4.640 0.002 0.000 0.224 277 D C 0.796 177.095 176.300 -0.003 0.000 1.157 277 D CA 0.068 54.086 54.000 0.030 0.000 0.828 277 D CB -0.231 40.576 40.800 0.011 0.000 0.974 277 D HN 0.383 nan 8.370 nan 0.000 0.498 278 T N 0.577 115.117 114.554 -0.024 0.000 2.926 278 T HA 0.083 4.434 4.350 0.002 0.000 0.307 278 T C 1.205 175.877 174.700 -0.048 0.000 1.059 278 T CA -0.158 61.892 62.100 -0.083 0.000 1.122 278 T CB 0.914 69.685 68.868 -0.161 0.000 0.972 278 T HN 0.337 nan 8.240 nan 0.000 0.545 279 K N 2.114 122.488 120.400 -0.043 0.000 2.367 279 K HA 0.238 4.559 4.320 0.002 0.000 0.194 279 K C 1.054 177.662 176.600 0.014 0.000 1.027 279 K CA -0.290 55.992 56.287 -0.008 0.000 1.075 279 K CB 0.263 32.753 32.500 -0.016 0.000 0.845 279 K HN 0.327 nan 8.250 nan 0.000 0.529 280 S N 1.905 117.618 115.700 0.021 0.000 2.600 280 S HA -0.021 4.450 4.470 0.002 0.000 0.265 280 S C 0.760 175.390 174.600 0.049 0.000 1.325 280 S CA -0.259 57.997 58.200 0.093 0.000 1.002 280 S CB 0.778 64.157 63.200 0.297 0.000 0.921 280 S HN 0.473 nan 8.310 nan 0.000 0.554 281 D N 1.320 121.778 120.400 0.098 0.000 2.323 281 D HA -0.061 4.580 4.640 0.002 0.000 0.209 281 D C 0.327 176.709 176.300 0.135 0.000 0.973 281 D CA 0.142 54.217 54.000 0.124 0.000 0.874 281 D CB -0.268 40.595 40.800 0.105 0.000 0.930 281 D HN 0.401 nan 8.370 nan 0.000 0.521 282 F N 2.032 121.937 119.950 -0.076 0.000 2.424 282 F HA 0.301 4.829 4.527 0.001 0.000 0.356 282 F C -0.532 175.119 175.800 -0.249 0.000 1.110 282 F CA -0.584 57.308 58.000 -0.180 0.000 1.161 282 F CB 0.548 39.262 39.000 -0.476 0.000 1.115 282 F HN -0.212 nan 8.300 nan 0.000 0.507 283 H N 6.428 124.971 119.070 -0.877 0.000 2.511 283 H HA 0.267 4.824 4.556 0.002 0.000 0.328 283 H C 0.568 175.347 175.328 -0.914 0.000 1.044 283 H CA -0.636 55.045 56.048 -0.611 0.000 1.212 283 H CB 1.783 31.360 29.762 -0.309 0.000 1.428 283 H HN 0.702 nan 8.280 nan 0.000 0.483 284 L N 2.352 123.233 121.223 -0.569 0.000 2.156 284 L HA 0.096 4.437 4.340 0.002 0.000 0.208 284 L C -0.361 176.221 176.870 -0.480 0.000 1.095 284 L CA 1.432 55.930 54.840 -0.569 0.000 0.770 284 L CB 0.043 41.656 42.059 -0.744 0.000 0.914 284 L HN 0.417 nan 8.230 nan 0.000 0.439 285 F N -0.174 119.771 119.950 -0.009 0.000 2.366 285 F HA 0.607 5.135 4.527 0.001 0.000 0.366 285 F C 1.126 176.925 175.800 -0.001 0.000 1.096 285 F CA -0.647 57.368 58.000 0.025 0.000 1.060 285 F CB 0.347 39.345 39.000 -0.002 0.000 1.282 285 F HN 0.170 nan 8.300 nan 0.000 0.450 286 G N 3.936 112.814 108.800 0.130 0.000 2.543 286 G HA2 -0.264 3.697 3.960 0.002 0.000 0.286 286 G HA3 -0.264 3.697 3.960 0.002 0.000 0.286 286 G C -2.572 172.281 174.900 -0.079 0.000 1.153 286 G CA -0.766 44.350 45.100 0.026 0.000 0.968 286 G HN 0.446 nan 8.290 nan 0.000 0.544 287 P HA 0.343 nan 4.420 nan 0.000 0.272 287 P C -2.073 175.180 177.300 -0.078 0.000 1.240 287 P CA -0.819 62.206 63.100 -0.126 0.000 0.791 287 P CB 0.268 31.834 31.700 -0.223 0.000 0.978 288 P HA 0.334 nan 4.420 nan 0.000 0.273 288 P C -0.138 177.117 177.300 -0.074 0.000 1.250 288 P CA 0.318 63.377 63.100 -0.069 0.000 0.793 288 P CB 0.437 32.088 31.700 -0.082 0.000 1.011 289 G N -0.308 108.448 108.800 -0.073 0.000 2.317 289 G HA2 -0.004 3.957 3.960 0.002 0.000 0.445 289 G HA3 -0.004 3.957 3.960 0.002 0.000 0.445 289 G C -1.326 173.551 174.900 -0.038 0.000 1.486 289 G CA -0.964 44.099 45.100 -0.061 0.000 0.991 289 G HN 0.466 nan 8.290 nan 0.000 0.660 290 K N 1.250 121.637 120.400 -0.022 0.000 2.472 290 K HA 0.351 4.672 4.320 0.002 0.000 0.280 290 K C 0.496 177.107 176.600 0.018 0.000 1.028 290 K CA 0.629 56.928 56.287 0.020 0.000 1.045 290 K CB 0.492 33.013 32.500 0.036 0.000 0.902 290 K HN 0.827 nan 8.250 nan 0.000 0.478 291 K N 0.655 121.074 120.400 0.031 0.000 2.711 291 K HA 0.104 4.425 4.320 0.002 0.000 0.294 291 K C -1.613 174.982 176.600 -0.008 0.000 1.037 291 K CA -1.005 55.287 56.287 0.008 0.000 0.858 291 K CB 0.628 33.123 32.500 -0.008 0.000 1.521 291 K HN 0.346 nan 8.250 nan 0.000 0.386 292 D N 1.457 121.837 120.400 -0.033 0.000 2.487 292 D HA 0.097 4.737 4.640 0.002 0.000 0.243 292 D C -1.580 174.677 176.300 -0.072 0.000 1.154 292 D CA -1.608 52.346 54.000 -0.078 0.000 0.876 292 D CB 1.153 41.924 40.800 -0.049 0.000 1.161 292 D HN 0.232 nan 8.370 nan 0.000 0.478 293 P HA -0.161 nan 4.420 nan 0.000 0.220 293 P C 1.294 178.599 177.300 0.009 0.000 1.144 293 P CA 0.929 64.014 63.100 -0.025 0.000 0.800 293 P CB 0.073 31.769 31.700 -0.006 0.000 0.772 294 V N -4.401 115.510 119.914 -0.006 0.000 3.141 294 V HA -0.052 4.069 4.120 0.002 0.000 0.265 294 V C 1.541 177.642 176.094 0.012 0.000 1.126 294 V CA 1.382 63.687 62.300 0.008 0.000 1.141 294 V CB -1.365 30.457 31.823 -0.002 0.000 0.743 294 V HN 0.054 nan 8.190 nan 0.000 0.492 295 L N -0.535 120.691 121.223 0.006 0.000 2.667 295 L HA 0.357 4.698 4.340 0.002 0.000 0.232 295 L C 0.887 177.766 176.870 0.014 0.000 1.138 295 L CA 0.178 55.022 54.840 0.007 0.000 0.921 295 L CB -0.066 41.991 42.059 -0.003 0.000 1.180 295 L HN 0.194 nan 8.230 nan 0.000 0.487 296 K N 0.274 120.691 120.400 0.027 0.000 2.123 296 K HA 0.229 4.550 4.320 0.002 0.000 0.259 296 K C -0.393 176.246 176.600 0.066 0.000 0.960 296 K CA -0.777 55.534 56.287 0.041 0.000 0.872 296 K CB 1.059 33.588 32.500 0.048 0.000 1.079 296 K HN -0.077 nan 8.250 nan 0.000 0.440 297 D N 1.496 121.943 120.400 0.079 0.000 2.689 297 D HA -0.196 4.444 4.640 0.002 0.000 0.237 297 D C -0.757 175.606 176.300 0.106 0.000 1.148 297 D CA 0.894 54.964 54.000 0.115 0.000 0.656 297 D CB -1.184 39.706 40.800 0.150 0.000 1.050 297 D HN 0.366 nan 8.370 nan 0.000 0.426 298 L N 0.241 121.510 121.223 0.078 0.000 2.313 298 L HA 0.268 4.609 4.340 0.002 0.000 0.282 298 L C 2.059 178.945 176.870 0.026 0.000 1.092 298 L CA -0.567 54.303 54.840 0.051 0.000 0.831 298 L CB 0.677 42.756 42.059 0.034 0.000 1.159 298 L HN 0.189 nan 8.230 nan 0.000 0.442 299 L N 1.501 122.701 121.223 -0.038 0.000 3.530 299 L HA -0.348 3.993 4.340 0.002 0.000 0.357 299 L C -0.145 176.366 176.870 -0.598 0.000 2.051 299 L CA 1.561 56.232 54.840 -0.282 0.000 2.804 299 L CB -1.113 40.680 42.059 -0.443 0.000 1.640 299 L HN 0.419 nan 8.230 nan 0.000 0.757 300 F N -0.690 119.386 119.950 0.210 0.000 2.603 300 F HA 0.493 5.021 4.527 0.002 0.000 0.317 300 F C 0.493 176.433 175.800 0.233 0.000 1.066 300 F CA -0.903 57.273 58.000 0.293 0.000 0.941 300 F CB 1.363 40.626 39.000 0.439 0.000 1.291 300 F HN -0.254 nan 8.300 nan 0.000 0.472 301 K N 0.915 121.546 120.400 0.386 0.000 2.382 301 K HA 0.043 4.364 4.320 0.002 0.000 0.275 301 K C 0.038 176.756 176.600 0.197 0.000 1.009 301 K CA -0.159 56.247 56.287 0.199 0.000 0.970 301 K CB 0.511 33.034 32.500 0.040 0.000 0.934 301 K HN 0.519 nan 8.250 nan 0.000 0.479 302 D N 0.497 120.961 120.400 0.106 0.000 2.221 302 D HA -0.138 4.503 4.640 0.002 0.000 0.204 302 D C 1.460 177.776 176.300 0.026 0.000 0.982 302 D CA 1.448 55.490 54.000 0.070 0.000 0.857 302 D CB -0.002 40.802 40.800 0.007 0.000 0.934 302 D HN 0.526 nan 8.370 nan 0.000 0.475 303 S N -0.748 114.936 115.700 -0.026 0.000 2.593 303 S HA 0.343 4.814 4.470 0.002 0.000 0.217 303 S C 0.957 175.606 174.600 0.081 0.000 0.966 303 S CA -0.268 57.910 58.200 -0.037 0.000 0.914 303 S CB 0.153 63.232 63.200 -0.203 0.000 0.776 303 S HN 0.202 nan 8.310 nan 0.000 0.523 304 A N 2.087 124.905 122.820 -0.004 0.000 2.425 304 A HA 0.638 4.959 4.320 0.002 0.000 0.249 304 A C 0.962 178.166 177.584 -0.634 0.000 1.084 304 A CA -0.515 51.291 52.037 -0.385 0.000 0.781 304 A CB -0.134 18.570 19.000 -0.492 0.000 1.019 304 A HN 0.768 nan 8.150 nan 0.000 0.490 305 I N -1.367 118.802 120.570 -0.668 0.000 4.403 305 I HA 0.561 4.731 4.170 0.002 0.000 0.331 305 I C 0.082 175.875 176.117 -0.539 0.000 1.327 305 I CA 0.014 61.029 61.300 -0.475 0.000 1.175 305 I CB 0.137 38.029 38.000 -0.179 0.000 1.165 305 I HN 0.590 nan 8.210 nan 0.000 0.413 306 M N 1.243 120.399 119.600 -0.741 0.000 2.790 306 M HA 0.483 4.964 4.480 0.002 0.000 0.272 306 M C -2.364 173.737 176.300 -0.331 0.000 1.168 306 M CA -0.488 54.601 55.300 -0.352 0.000 0.829 306 M CB 2.609 35.135 32.600 -0.123 0.000 1.675 306 M HN 0.049 nan 8.290 nan 0.000 0.505 307 L N 2.288 123.504 121.223 -0.011 0.000 2.329 307 L HA 0.631 4.972 4.340 0.002 0.000 0.279 307 L C -0.887 176.135 176.870 0.252 0.000 1.014 307 L CA -0.656 54.259 54.840 0.125 0.000 0.814 307 L CB 1.973 44.194 42.059 0.270 0.000 1.257 307 L HN 0.577 nan 8.230 nan 0.000 0.424 308 K N 2.373 122.862 120.400 0.148 0.000 2.292 308 K HA 0.436 4.757 4.320 0.002 0.000 0.257 308 K C -0.515 175.999 176.600 -0.145 0.000 0.940 308 K CA -0.952 55.371 56.287 0.060 0.000 0.811 308 K CB 1.626 34.136 32.500 0.018 0.000 1.120 308 K HN 0.339 nan 8.250 nan 0.000 0.428 309 R N 2.529 122.725 120.500 -0.507 0.000 2.522 309 R HA 0.071 4.412 4.340 0.002 0.000 0.284 309 R C -1.093 175.018 176.300 -0.314 0.000 1.032 309 R CA 0.057 55.706 56.100 -0.752 0.000 1.049 309 R CB 0.426 30.097 30.300 -1.048 0.000 0.956 309 R HN 0.344 nan 8.270 nan 0.000 0.422 310 V N 8.589 128.367 119.914 -0.227 0.000 2.498 310 V HA 0.289 4.410 4.120 0.002 0.000 0.279 310 V C -1.842 174.191 176.094 -0.102 0.000 1.048 310 V CA -1.877 60.370 62.300 -0.088 0.000 0.967 310 V CB 1.436 33.220 31.823 -0.065 0.000 0.988 310 V HN 0.859 nan 8.190 nan 0.000 0.473 311 P HA 0.003 nan 4.420 nan 0.000 0.264 311 P C 0.826 178.100 177.300 -0.042 0.000 1.183 311 P CA 0.239 63.309 63.100 -0.050 0.000 0.763 311 P CB 0.443 32.130 31.700 -0.022 0.000 0.807 312 S N 3.003 118.676 115.700 -0.045 0.000 2.469 312 S HA -0.147 4.323 4.470 0.002 0.000 0.238 312 S C 1.494 176.084 174.600 -0.016 0.000 0.998 312 S CA 0.848 59.029 58.200 -0.032 0.000 0.957 312 S CB -1.060 62.125 63.200 -0.026 0.000 0.764 312 S HN 0.605 nan 8.310 nan 0.000 0.514 313 L N -1.642 119.574 121.223 -0.011 0.000 2.554 313 L HA 0.418 4.759 4.340 0.002 0.000 0.226 313 L C 0.654 177.524 176.870 -0.000 0.000 1.137 313 L CA 0.036 54.874 54.840 -0.003 0.000 0.863 313 L CB -0.473 41.586 42.059 0.001 0.000 0.985 313 L HN 0.216 nan 8.230 nan 0.000 0.451 314 M N 2.980 122.582 119.600 0.004 0.000 2.146 314 M HA 0.175 4.656 4.480 0.002 0.000 0.352 314 M C -0.422 175.885 176.300 0.012 0.000 1.343 314 M CA -0.301 55.010 55.300 0.018 0.000 1.115 314 M CB 0.858 33.498 32.600 0.068 0.000 1.657 314 M HN 0.246 nan 8.290 nan 0.000 0.471 315 D N 1.640 122.041 120.400 0.002 0.000 2.539 315 D HA 0.234 4.875 4.640 0.002 0.000 0.276 315 D C 0.920 177.241 176.300 0.035 0.000 1.206 315 D CA -0.581 53.418 54.000 -0.001 0.000 1.081 315 D CB 0.172 40.958 40.800 -0.022 0.000 1.142 315 D HN 0.551 nan 8.370 nan 0.000 0.595 316 S N -1.292 114.436 115.700 0.048 0.000 2.399 316 S HA -0.293 4.177 4.470 0.002 0.000 0.231 316 S C 1.794 176.485 174.600 0.151 0.000 1.022 316 S CA 1.587 59.876 58.200 0.147 0.000 0.983 316 S CB -0.608 62.684 63.200 0.153 0.000 0.803 316 S HN 0.632 nan 8.310 nan 0.000 0.480 317 Q N 0.726 120.461 119.800 -0.109 0.000 2.083 317 Q HA 0.083 4.424 4.340 0.002 0.000 0.198 317 Q C 2.153 177.916 176.000 -0.396 0.000 0.969 317 Q CA 1.158 56.678 55.803 -0.472 0.000 0.838 317 Q CB -0.218 28.015 28.738 -0.842 0.000 0.900 317 Q HN 0.631 nan 8.270 nan 0.000 0.436 318 L N -0.381 120.663 121.223 -0.298 0.000 2.156 318 L HA -0.135 4.206 4.340 0.002 0.000 0.208 318 L C 2.240 179.024 176.870 -0.143 0.000 1.095 318 L CA 0.832 55.479 54.840 -0.323 0.000 0.770 318 L CB -0.390 41.569 42.059 -0.167 0.000 0.914 318 L HN 0.340 nan 8.230 nan 0.000 0.439 319 Y N 0.648 120.889 120.300 -0.098 0.000 2.163 319 Y HA -0.186 4.365 4.550 0.001 0.000 0.288 319 Y C 2.213 178.133 175.900 0.034 0.000 1.136 319 Y CA 1.485 59.576 58.100 -0.016 0.000 1.147 319 Y CB -0.061 38.418 38.460 0.032 0.000 0.987 319 Y HN -0.003 nan 8.280 nan 0.000 0.509 320 L N -0.178 121.087 121.223 0.071 0.000 2.313 320 L HA 0.158 4.499 4.340 0.002 0.000 0.214 320 L C 1.064 177.971 176.870 0.062 0.000 1.119 320 L CA 0.538 55.456 54.840 0.130 0.000 0.809 320 L CB -1.001 41.301 42.059 0.405 0.000 0.933 320 L HN 0.446 nan 8.230 nan 0.000 0.449 321 G N -1.492 107.254 108.800 -0.090 0.000 2.692 321 G HA2 -0.242 3.719 3.960 0.002 0.000 0.686 321 G HA3 -0.242 3.719 3.960 0.002 0.000 0.686 321 G C -0.139 174.708 174.900 -0.088 0.000 1.243 321 G CA -0.525 44.480 45.100 -0.159 0.000 0.782 321 G HN -0.061 nan 8.290 nan 0.000 0.625 322 F N 0.440 120.443 119.950 0.087 0.000 2.216 322 F HA 0.024 4.552 4.527 0.001 0.000 0.300 322 F C 2.645 178.537 175.800 0.154 0.000 1.085 322 F CA 2.016 60.076 58.000 0.101 0.000 1.326 322 F CB -0.012 39.020 39.000 0.053 0.000 1.027 322 F HN 0.631 nan 8.300 nan 0.000 0.497 323 E N -1.254 119.127 120.200 0.301 0.000 2.076 323 E HA -0.208 4.143 4.350 0.002 0.000 0.190 323 E C 1.931 178.680 176.600 0.249 0.000 0.979 323 E CA 1.041 57.581 56.400 0.235 0.000 0.807 323 E CB -0.635 29.168 29.700 0.171 0.000 0.761 323 E HN 0.439 nan 8.360 nan 0.000 0.454 324 Y N 0.487 120.850 120.300 0.105 0.000 2.314 324 Y HA -0.185 4.366 4.550 0.001 0.000 0.293 324 Y C 1.987 177.954 175.900 0.112 0.000 1.129 324 Y CA 0.686 58.827 58.100 0.068 0.000 1.201 324 Y CB -0.445 38.031 38.460 0.027 0.000 0.999 324 Y HN 0.015 nan 8.280 nan 0.000 0.541 325 Y N 0.515 120.804 120.300 -0.019 0.000 2.181 325 Y HA -0.219 4.332 4.550 0.002 0.000 0.288 325 Y C 2.802 178.701 175.900 -0.001 0.000 1.146 325 Y CA 2.198 60.294 58.100 -0.006 0.000 1.164 325 Y CB -0.404 38.146 38.460 0.149 0.000 0.982 325 Y HN 0.230 nan 8.280 nan 0.000 0.515 326 S N -0.389 115.459 115.700 0.246 0.000 2.436 326 S HA -0.048 4.423 4.470 0.002 0.000 0.228 326 S C 2.164 176.776 174.600 0.020 0.000 1.014 326 S CA 0.498 58.797 58.200 0.164 0.000 0.950 326 S CB -0.720 62.602 63.200 0.204 0.000 0.784 326 S HN 0.443 nan 8.310 nan 0.000 0.504 327 A N 2.294 125.107 122.820 -0.012 0.000 1.902 327 A HA 0.086 4.407 4.320 0.002 0.000 0.217 327 A C 2.183 179.643 177.584 -0.206 0.000 1.181 327 A CA 1.484 53.493 52.037 -0.046 0.000 0.623 327 A CB -0.829 18.194 19.000 0.038 0.000 0.818 327 A HN 0.573 nan 8.150 nan 0.000 0.443 328 I N -0.595 119.689 120.570 -0.477 0.000 2.315 328 I HA -0.288 3.883 4.170 0.002 0.000 0.248 328 I C 2.723 178.471 176.117 -0.615 0.000 1.117 328 I CA 1.329 62.209 61.300 -0.700 0.000 1.404 328 I CB -0.434 36.797 38.000 -1.282 0.000 1.071 328 I HN 0.429 nan 8.210 nan 0.000 0.419 329 Q N 0.415 119.931 119.800 -0.473 0.000 2.124 329 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 329 Q C 2.330 178.314 176.000 -0.026 0.000 0.977 329 Q CA 1.982 57.694 55.803 -0.150 0.000 0.850 329 Q CB -0.216 28.552 28.738 0.050 0.000 0.901 329 Q HN 0.601 nan 8.270 nan 0.000 0.429 330 S N -0.514 115.180 115.700 -0.009 0.000 2.515 330 S HA -0.015 4.455 4.470 0.002 0.000 0.231 330 S C 1.656 176.365 174.600 0.181 0.000 0.987 330 S CA 0.617 58.870 58.200 0.088 0.000 0.936 330 S CB 0.025 63.276 63.200 0.085 0.000 0.766 330 S HN 0.262 nan 8.310 nan 0.000 0.528 331 M N 0.071 119.701 119.600 0.051 0.000 2.371 331 M HA 0.382 4.863 4.480 0.002 0.000 0.246 331 M C 0.926 177.220 176.300 -0.009 0.000 1.103 331 M CA -0.290 54.989 55.300 -0.034 0.000 1.010 331 M CB 0.397 32.884 32.600 -0.187 0.000 1.457 331 M HN 0.083 nan 8.290 nan 0.000 0.486 332 R N 0.000 120.528 120.500 0.047 0.000 2.786 332 R HA 0.000 4.341 4.340 0.002 0.000 0.208 332 R CA 0.000 56.134 56.100 0.057 0.000 0.921 332 R CB 0.000 30.307 30.300 0.011 0.000 0.687 332 R HN 0.000 nan 8.270 nan 0.000 0.535