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 2h0i_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELPAPVKAIE KQGITIIKTF DAPGGMKGYL GKYQDMGVTI YLTPDGKHAI DATA SEQUENCE SGYMYNEKGE NLSNTLIEKE IYAPAGREMW QRMEQSHWLL DGKKDAPVIV DATA SEQUENCE YVFADPFCPY CKQFWQQARP WVDSGKVQLR TLLVGVIKPE SPATAAAILA DATA SEQUENCE SKDPAKTWQQ YEASGGKLKL NVPANVSTEQ MKVLSDNEKL MDDLGANVTP DATA SEQUENCE AIYYMSKENT LQQAMGLPDQ KTLNIIMGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.005 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 2 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 3 L N 2.590 123.806 121.223 -0.012 0.000 2.352 3 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 3 L C -2.227 174.602 176.870 -0.068 0.000 1.034 3 L CA -1.852 52.970 54.840 -0.029 0.000 0.806 3 L CB 0.618 42.628 42.059 -0.083 0.000 1.244 3 L HN 0.262 nan 8.230 nan 0.000 0.447 4 P HA -0.050 nan 4.420 nan 0.000 0.267 4 P C 0.168 177.399 177.300 -0.115 0.000 1.195 4 P CA 0.133 63.180 63.100 -0.089 0.000 0.773 4 P CB 0.659 32.303 31.700 -0.092 0.000 0.837 5 A N 6.116 128.881 122.820 -0.092 0.000 1.873 5 A HA -0.147 4.172 4.320 -0.000 0.000 0.218 5 A C -0.277 177.240 177.584 -0.112 0.000 1.193 5 A CA 1.853 53.834 52.037 -0.093 0.000 0.629 5 A CB -2.432 16.518 19.000 -0.084 0.000 0.826 5 A HN 0.540 nan 8.150 nan 0.000 0.447 6 P HA -0.098 nan 4.420 nan 0.000 0.218 6 P C 1.514 178.728 177.300 -0.145 0.000 1.148 6 P CA 1.550 64.576 63.100 -0.123 0.000 0.822 6 P CB -0.217 31.415 31.700 -0.112 0.000 0.784 7 V N 0.655 120.441 119.914 -0.214 0.000 2.488 7 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 7 V C 2.778 178.745 176.094 -0.213 0.000 1.046 7 V CA 1.681 63.798 62.300 -0.304 0.000 1.053 7 V CB -1.144 30.311 31.823 -0.613 0.000 0.679 7 V HN 0.097 nan 8.190 nan 0.000 0.458 8 K N 0.425 120.725 120.400 -0.167 0.000 2.209 8 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 8 K C 2.101 178.651 176.600 -0.084 0.000 1.048 8 K CA 1.307 57.527 56.287 -0.110 0.000 0.940 8 K CB -0.239 32.209 32.500 -0.086 0.000 0.729 8 K HN 0.458 nan 8.250 nan 0.000 0.451 9 A N 0.831 123.598 122.820 -0.088 0.000 1.897 9 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 9 A C 1.985 179.533 177.584 -0.061 0.000 1.181 9 A CA 1.111 53.109 52.037 -0.066 0.000 0.620 9 A CB -0.403 18.557 19.000 -0.066 0.000 0.821 9 A HN 0.289 nan 8.150 nan 0.000 0.443 10 I N -0.585 119.937 120.570 -0.078 0.000 2.315 10 I HA -0.226 3.943 4.170 -0.000 0.000 0.248 10 I C 2.454 178.540 176.117 -0.052 0.000 1.117 10 I CA 1.579 62.837 61.300 -0.070 0.000 1.404 10 I CB -0.295 37.651 38.000 -0.090 0.000 1.071 10 I HN 0.489 nan 8.210 nan 0.000 0.419 11 E N 1.422 121.586 120.200 -0.060 0.000 2.160 11 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 11 E C 2.008 178.603 176.600 -0.008 0.000 0.991 11 E CA 1.213 57.593 56.400 -0.033 0.000 0.810 11 E CB 0.141 29.812 29.700 -0.048 0.000 0.742 11 E HN 0.384 nan 8.360 nan 0.000 0.466 12 K N -0.131 120.259 120.400 -0.016 0.000 2.288 12 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 12 K C 1.611 178.219 176.600 0.015 0.000 1.048 12 K CA 0.573 56.858 56.287 -0.002 0.000 0.956 12 K CB 0.230 32.722 32.500 -0.012 0.000 0.746 12 K HN 0.092 nan 8.250 nan 0.000 0.461 13 Q N -0.102 119.703 119.800 0.008 0.000 2.491 13 Q HA 0.010 4.350 4.340 -0.000 0.000 0.214 13 Q C 0.576 176.630 176.000 0.090 0.000 0.970 13 Q CA 0.846 56.660 55.803 0.017 0.000 0.960 13 Q CB 0.300 29.018 28.738 -0.033 0.000 0.996 13 Q HN 0.486 nan 8.270 nan 0.000 0.524 14 G N 1.076 109.942 108.800 0.110 0.000 2.203 14 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 14 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 14 G C -0.150 174.907 174.900 0.262 0.000 1.058 14 G CA -0.324 44.889 45.100 0.187 0.000 0.781 14 G HN 0.330 nan 8.290 nan 0.000 0.496 15 I N 0.992 121.651 120.570 0.148 0.000 2.406 15 I HA 0.372 4.541 4.170 -0.000 0.000 0.290 15 I C 0.134 176.293 176.117 0.070 0.000 0.999 15 I CA -0.651 60.730 61.300 0.136 0.000 1.124 15 I CB 2.092 40.135 38.000 0.072 0.000 1.289 15 I HN 0.049 nan 8.210 nan 0.000 0.441 16 T N 6.917 121.510 114.554 0.064 0.000 2.749 16 T HA 0.495 4.845 4.350 -0.000 0.000 0.287 16 T C 0.187 174.910 174.700 0.039 0.000 0.970 16 T CA -0.341 61.781 62.100 0.037 0.000 0.980 16 T CB 0.720 69.603 68.868 0.025 0.000 0.924 16 T HN 0.265 nan 8.240 nan 0.000 0.456 17 I N 4.364 124.957 120.570 0.038 0.000 2.471 17 I HA 0.183 4.353 4.170 -0.000 0.000 0.286 17 I C 1.112 177.261 176.117 0.054 0.000 1.079 17 I CA -0.134 61.201 61.300 0.059 0.000 1.398 17 I CB 0.917 38.964 38.000 0.077 0.000 1.403 17 I HN 0.690 nan 8.210 nan 0.000 0.530 18 I N 5.462 126.065 120.570 0.055 0.000 2.512 18 I HA -0.006 4.164 4.170 -0.000 0.000 0.247 18 I C 0.897 177.039 176.117 0.042 0.000 1.094 18 I CA 0.818 62.139 61.300 0.035 0.000 1.427 18 I CB 0.080 38.088 38.000 0.014 0.000 1.149 18 I HN 0.661 nan 8.210 nan 0.000 0.438 19 K N 0.168 120.607 120.400 0.065 0.000 2.670 19 K HA 0.363 4.683 4.320 -0.000 0.000 0.289 19 K C -1.016 175.604 176.600 0.033 0.000 1.045 19 K CA -0.770 55.546 56.287 0.049 0.000 0.834 19 K CB 1.490 34.013 32.500 0.038 0.000 1.531 19 K HN -0.020 nan 8.250 nan 0.000 0.376 20 T N -1.161 113.360 114.554 -0.055 0.000 2.932 20 T HA 0.804 5.154 4.350 -0.000 0.000 0.289 20 T C -0.437 174.229 174.700 -0.057 0.000 1.039 20 T CA -0.694 61.240 62.100 -0.278 0.000 1.024 20 T CB 0.617 69.204 68.868 -0.469 0.000 1.090 20 T HN 0.601 nan 8.240 nan 0.000 0.496 21 F N -1.470 118.337 119.950 -0.240 0.000 2.685 21 F HA 0.707 5.234 4.527 -0.000 0.000 0.315 21 F C -1.321 174.415 175.800 -0.107 0.000 1.126 21 F CA -1.411 56.508 58.000 -0.135 0.000 0.950 21 F CB 0.611 39.555 39.000 -0.093 0.000 1.360 21 F HN 0.322 nan 8.300 nan 0.000 0.469 22 D N 1.764 122.252 120.400 0.147 0.000 2.312 22 D HA 0.535 5.175 4.640 -0.000 0.000 0.252 22 D C -0.340 176.074 176.300 0.190 0.000 1.150 22 D CA 0.394 54.435 54.000 0.069 0.000 0.870 22 D CB 1.640 42.483 40.800 0.071 0.000 1.153 22 D HN 0.907 nan 8.370 nan 0.000 0.457 23 A N 3.680 126.554 122.820 0.090 0.000 2.330 23 A HA 0.723 5.043 4.320 -0.000 0.000 0.329 23 A C -2.413 175.236 177.584 0.109 0.000 1.135 23 A CA -1.374 50.781 52.037 0.196 0.000 0.817 23 A CB 0.805 19.957 19.000 0.254 0.000 1.269 23 A HN 0.298 nan 8.150 nan 0.000 0.469 24 P HA 0.352 nan 4.420 nan 0.000 0.271 24 P C 0.851 178.167 177.300 0.028 0.000 1.233 24 P CA 1.427 64.556 63.100 0.047 0.000 0.789 24 P CB 0.470 32.189 31.700 0.031 0.000 0.951 25 G N 0.607 109.418 108.800 0.019 0.000 2.283 25 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.280 25 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.280 25 G C 0.846 175.755 174.900 0.015 0.000 1.029 25 G CA 0.732 45.839 45.100 0.012 0.000 0.840 25 G HN 1.098 nan 8.290 nan 0.000 0.505 26 G N -2.002 106.809 108.800 0.018 0.000 2.143 26 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 26 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 26 G C 0.311 175.224 174.900 0.022 0.000 0.991 26 G CA 1.014 46.124 45.100 0.016 0.000 0.689 26 G HN 1.044 nan 8.290 nan 0.000 0.522 27 M N -0.445 119.175 119.600 0.032 0.000 2.478 27 M HA 0.491 4.971 4.480 -0.000 0.000 0.327 27 M C 0.358 176.664 176.300 0.009 0.000 1.187 27 M CA -0.582 54.749 55.300 0.050 0.000 1.022 27 M CB 1.785 34.443 32.600 0.096 0.000 1.629 27 M HN 0.071 nan 8.290 nan 0.000 0.461 28 K N 1.043 121.433 120.400 -0.016 0.000 2.293 28 K HA 0.503 4.823 4.320 -0.000 0.000 0.267 28 K C -0.408 175.974 176.600 -0.362 0.000 1.010 28 K CA -0.349 55.823 56.287 -0.193 0.000 0.875 28 K CB 1.179 33.588 32.500 -0.151 0.000 1.106 28 K HN 0.878 nan 8.250 nan 0.000 0.450 29 G N 2.701 110.987 108.800 -0.858 0.000 2.476 29 G HA2 0.298 4.258 3.960 -0.000 0.000 0.269 29 G HA3 0.298 4.258 3.960 -0.000 0.000 0.269 29 G C -1.384 172.592 174.900 -1.540 0.000 1.195 29 G CA -0.301 43.879 45.100 -1.533 0.000 0.843 29 G HN 0.542 nan 8.290 nan 0.000 0.545 30 Y N 0.338 120.205 120.300 -0.721 0.000 2.329 30 Y HA 0.333 4.883 4.550 -0.000 0.000 0.328 30 Y C -0.149 175.791 175.900 0.066 0.000 0.992 30 Y CA -0.851 57.110 58.100 -0.232 0.000 1.151 30 Y CB 2.170 40.517 38.460 -0.188 0.000 1.150 30 Y HN 0.476 nan 8.280 nan 0.000 0.450 31 L N 3.703 125.122 121.223 0.327 0.000 2.290 31 L HA 0.858 5.198 4.340 -0.000 0.000 0.284 31 L C 0.166 177.099 176.870 0.106 0.000 1.078 31 L CA 0.418 55.379 54.840 0.202 0.000 0.815 31 L CB 0.385 42.510 42.059 0.110 0.000 1.162 31 L HN 0.724 nan 8.230 nan 0.000 0.435 32 G N 3.878 112.716 108.800 0.063 0.000 2.766 32 G HA2 0.553 4.513 3.960 -0.000 0.000 0.288 32 G HA3 0.553 4.513 3.960 -0.000 0.000 0.288 32 G C -1.598 173.328 174.900 0.043 0.000 1.408 32 G CA -0.731 44.400 45.100 0.052 0.000 0.852 32 G HN 0.505 nan 8.290 nan 0.000 0.487 33 K N -0.666 119.770 120.400 0.060 0.000 2.464 33 K HA 0.446 4.766 4.320 -0.000 0.000 0.253 33 K C -2.165 174.518 176.600 0.138 0.000 0.933 33 K CA -0.803 55.530 56.287 0.077 0.000 0.801 33 K CB 2.767 35.289 32.500 0.037 0.000 1.271 33 K HN 0.502 nan 8.250 nan 0.000 0.430 34 Y N 3.108 123.425 120.300 0.027 0.000 2.402 34 Y HA 0.117 4.667 4.550 -0.000 0.000 0.325 34 Y C -0.769 175.154 175.900 0.038 0.000 1.009 34 Y CA -0.157 57.959 58.100 0.027 0.000 1.278 34 Y CB 0.810 39.285 38.460 0.026 0.000 1.105 34 Y HN 0.739 nan 8.280 nan 0.000 0.476 35 Q N 5.230 124.812 119.800 -0.363 0.000 2.460 35 Q HA -0.305 4.035 4.340 -0.000 0.000 0.311 35 Q C -0.162 175.799 176.000 -0.064 0.000 1.396 35 Q CA 1.174 56.815 55.803 -0.271 0.000 0.838 35 Q CB -0.826 27.671 28.738 -0.402 0.000 1.140 35 Q HN 1.012 nan 8.270 nan 0.000 0.415 36 D N -2.231 118.164 120.400 -0.009 0.000 2.978 36 D HA -0.220 4.420 4.640 -0.000 0.000 0.205 36 D C -0.032 176.354 176.300 0.143 0.000 1.093 36 D CA 1.765 55.802 54.000 0.062 0.000 1.006 36 D CB -0.434 40.400 40.800 0.057 0.000 1.116 36 D HN 0.529 nan 8.370 nan 0.000 0.419 37 M N 1.105 120.795 119.600 0.151 0.000 2.080 37 M HA 0.396 4.876 4.480 -0.000 0.000 0.350 37 M C 0.771 177.185 176.300 0.190 0.000 1.173 37 M CA -0.095 55.337 55.300 0.220 0.000 1.052 37 M CB 1.319 34.056 32.600 0.228 0.000 1.577 37 M HN 0.017 nan 8.290 nan 0.000 0.455 38 G N 3.519 112.412 108.800 0.155 0.000 2.432 38 G HA2 0.409 4.369 3.960 -0.000 0.000 0.239 38 G HA3 0.409 4.369 3.960 -0.000 0.000 0.239 38 G C -0.612 174.345 174.900 0.095 0.000 1.291 38 G CA -0.375 44.758 45.100 0.055 0.000 0.863 38 G HN 0.758 nan 8.290 nan 0.000 0.560 39 V N -0.565 119.380 119.914 0.051 0.000 3.078 39 V HA 0.961 5.080 4.120 -0.000 0.000 0.311 39 V C -0.226 175.865 176.094 -0.005 0.000 1.138 39 V CA -0.447 61.864 62.300 0.017 0.000 1.007 39 V CB 1.987 33.812 31.823 0.003 0.000 1.045 39 V HN 1.177 nan 8.190 nan 0.000 0.432 40 T N 0.805 115.329 114.554 -0.051 0.000 2.881 40 T HA 0.786 5.136 4.350 -0.000 0.000 0.291 40 T C -0.712 173.843 174.700 -0.243 0.000 0.990 40 T CA -0.342 61.701 62.100 -0.095 0.000 0.976 40 T CB 1.065 69.913 68.868 -0.033 0.000 0.970 40 T HN 0.767 nan 8.240 nan 0.000 0.438 41 I N 3.008 123.418 120.570 -0.267 0.000 2.412 41 I HA 0.433 4.603 4.170 -0.000 0.000 0.296 41 I C -1.065 174.840 176.117 -0.353 0.000 0.987 41 I CA -1.265 59.910 61.300 -0.207 0.000 1.180 41 I CB 1.551 39.489 38.000 -0.103 0.000 1.340 41 I HN 0.666 nan 8.210 nan 0.000 0.455 42 Y N 5.999 126.345 120.300 0.077 0.000 2.376 42 Y HA 0.386 4.936 4.550 -0.000 0.000 0.326 42 Y C -0.277 175.659 175.900 0.061 0.000 0.970 42 Y CA -0.820 57.318 58.100 0.065 0.000 1.248 42 Y CB 1.499 39.990 38.460 0.053 0.000 1.117 42 Y HN 0.377 nan 8.280 nan 0.000 0.476 43 L N 4.950 126.297 121.223 0.208 0.000 2.418 43 L HA 0.247 4.586 4.340 -0.000 0.000 0.274 43 L C 0.706 177.656 176.870 0.133 0.000 1.135 43 L CA 0.125 55.054 54.840 0.149 0.000 0.870 43 L CB 0.316 42.485 42.059 0.184 0.000 1.154 43 L HN 0.748 nan 8.230 nan 0.000 0.462 44 T N 2.685 117.309 114.554 0.117 0.000 2.860 44 T HA 0.248 4.597 4.350 -0.000 0.000 0.299 44 T C -1.659 173.085 174.700 0.074 0.000 1.045 44 T CA -1.156 60.998 62.100 0.091 0.000 1.071 44 T CB 0.492 69.410 68.868 0.083 0.000 0.985 44 T HN 0.531 nan 8.240 nan 0.000 0.537 45 P HA -0.193 nan 4.420 nan 0.000 0.216 45 P C 1.484 178.811 177.300 0.045 0.000 1.154 45 P CA 1.503 64.626 63.100 0.039 0.000 0.865 45 P CB -0.072 31.642 31.700 0.024 0.000 0.789 46 D N -1.794 118.641 120.400 0.058 0.000 2.178 46 D HA -0.131 4.508 4.640 -0.000 0.000 0.201 46 D C 1.639 177.981 176.300 0.070 0.000 0.980 46 D CA 1.636 55.678 54.000 0.070 0.000 0.842 46 D CB -0.934 39.931 40.800 0.108 0.000 0.948 46 D HN 0.310 nan 8.370 nan 0.000 0.472 47 G N 1.089 109.937 108.800 0.080 0.000 2.175 47 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 47 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 47 G C 0.995 175.910 174.900 0.025 0.000 0.982 47 G CA 0.447 45.578 45.100 0.053 0.000 0.641 47 G HN 0.457 nan 8.290 nan 0.000 0.527 48 K N -0.092 120.335 120.400 0.044 0.000 2.374 48 K HA 0.315 4.635 4.320 -0.000 0.000 0.196 48 K C 0.376 176.770 176.600 -0.343 0.000 1.023 48 K CA 0.241 56.462 56.287 -0.110 0.000 1.103 48 K CB 0.325 32.759 32.500 -0.110 0.000 0.848 48 K HN 0.650 nan 8.250 nan 0.000 0.528 49 H N -0.947 118.118 119.070 -0.009 0.000 2.946 49 H HA 0.647 5.203 4.556 -0.000 0.000 0.365 49 H C -1.276 174.048 175.328 -0.006 0.000 1.197 49 H CA -0.985 55.057 56.048 -0.010 0.000 1.131 49 H CB 2.100 31.862 29.762 -0.001 0.000 1.849 49 H HN 0.037 nan 8.280 nan 0.000 0.555 50 A N 1.399 124.290 122.820 0.118 0.000 2.520 50 A HA 0.651 4.971 4.320 -0.000 0.000 0.298 50 A C -1.398 176.233 177.584 0.077 0.000 1.051 50 A CA -0.582 51.495 52.037 0.068 0.000 0.690 50 A CB 1.039 20.020 19.000 -0.031 0.000 1.281 50 A HN 0.572 nan 8.150 nan 0.000 0.402 51 I N 1.414 122.054 120.570 0.117 0.000 2.404 51 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 51 I C 0.378 176.570 176.117 0.125 0.000 0.992 51 I CA -0.541 60.830 61.300 0.119 0.000 1.149 51 I CB 2.128 40.215 38.000 0.144 0.000 1.315 51 I HN 0.543 nan 8.210 nan 0.000 0.446 52 S N 4.754 120.480 115.700 0.043 0.000 2.461 52 S HA 0.856 5.325 4.470 -0.000 0.000 0.322 52 S C -0.161 174.401 174.600 -0.063 0.000 1.063 52 S CA -0.034 58.155 58.200 -0.018 0.000 1.120 52 S CB 0.430 63.591 63.200 -0.065 0.000 0.968 52 S HN 1.014 nan 8.310 nan 0.000 0.467 53 G N 3.606 112.353 108.800 -0.088 0.000 2.399 53 G HA2 0.291 4.251 3.960 -0.000 0.000 0.256 53 G HA3 0.291 4.251 3.960 -0.000 0.000 0.256 53 G C -2.152 172.584 174.900 -0.274 0.000 1.236 53 G CA -0.706 44.202 45.100 -0.320 0.000 0.914 53 G HN 0.560 nan 8.290 nan 0.000 0.482 54 Y N 0.216 120.663 120.300 0.245 0.000 2.352 54 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 54 Y C 0.664 176.698 175.900 0.223 0.000 0.992 54 Y CA -0.690 57.553 58.100 0.238 0.000 1.100 54 Y CB 2.084 40.684 38.460 0.234 0.000 1.192 54 Y HN 0.536 nan 8.280 nan 0.000 0.458 55 M N 4.395 124.136 119.600 0.236 0.000 2.113 55 M HA 0.449 4.928 4.480 -0.000 0.000 0.352 55 M C -1.930 174.422 176.300 0.086 0.000 1.170 55 M CA -0.374 54.975 55.300 0.082 0.000 1.053 55 M CB 0.567 33.059 32.600 -0.180 0.000 1.601 55 M HN 0.665 nan 8.290 nan 0.000 0.459 56 Y N 3.252 123.562 120.300 0.016 0.000 2.496 56 Y HA 0.485 5.035 4.550 -0.000 0.000 0.331 56 Y C 0.334 176.233 175.900 -0.001 0.000 1.140 56 Y CA -0.750 57.360 58.100 0.017 0.000 1.166 56 Y CB 1.112 39.582 38.460 0.017 0.000 1.249 56 Y HN 0.744 nan 8.280 nan 0.000 0.479 57 N N -0.573 118.214 118.700 0.144 0.000 2.741 57 N HA 0.192 4.931 4.740 -0.000 0.000 0.310 57 N C 0.230 175.789 175.510 0.082 0.000 1.295 57 N CA -0.625 52.473 53.050 0.080 0.000 0.893 57 N CB 0.465 38.977 38.487 0.041 0.000 1.247 57 N HN 0.667 nan 8.380 nan 0.000 0.596 58 E N -0.198 120.031 120.200 0.049 0.000 2.209 58 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 58 E C 0.859 177.484 176.600 0.041 0.000 0.993 58 E CA 1.153 57.577 56.400 0.039 0.000 0.819 58 E CB -0.045 29.670 29.700 0.024 0.000 0.745 58 E HN 0.531 nan 8.360 nan 0.000 0.477 59 K N -1.007 119.419 120.400 0.044 0.000 2.418 59 K HA 0.003 4.323 4.320 -0.000 0.000 0.195 59 K C 1.169 177.803 176.600 0.057 0.000 1.035 59 K CA 0.541 56.852 56.287 0.039 0.000 1.003 59 K CB 0.553 33.069 32.500 0.027 0.000 0.793 59 K HN 0.253 nan 8.250 nan 0.000 0.494 60 G N 1.728 110.585 108.800 0.096 0.000 2.179 60 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 60 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 60 G C -0.208 174.801 174.900 0.183 0.000 0.990 60 G CA -0.139 45.057 45.100 0.161 0.000 0.646 60 G HN 0.377 nan 8.290 nan 0.000 0.517 61 E N 0.954 121.196 120.200 0.070 0.000 2.324 61 E HA 0.199 4.549 4.350 -0.000 0.000 0.271 61 E C 0.034 176.506 176.600 -0.212 0.000 1.028 61 E CA -0.582 55.797 56.400 -0.035 0.000 0.890 61 E CB 0.204 29.884 29.700 -0.033 0.000 1.004 61 E HN 0.190 nan 8.360 nan 0.000 0.431 62 N N 5.511 123.963 118.700 -0.413 0.000 2.402 62 N HA -0.010 4.730 4.740 -0.000 0.000 0.259 62 N C 0.783 176.099 175.510 -0.323 0.000 1.167 62 N CA 0.185 52.777 53.050 -0.763 0.000 0.949 62 N CB 0.398 38.475 38.487 -0.684 0.000 1.212 62 N HN 0.626 nan 8.380 nan 0.000 0.493 63 L N 1.819 122.907 121.223 -0.225 0.000 2.217 63 L HA -0.079 4.260 4.340 -0.000 0.000 0.211 63 L C 1.959 178.817 176.870 -0.021 0.000 1.107 63 L CA 0.533 55.327 54.840 -0.078 0.000 0.783 63 L CB -0.151 41.898 42.059 -0.017 0.000 0.919 63 L HN 0.436 nan 8.230 nan 0.000 0.442 64 S N -0.046 115.679 115.700 0.042 0.000 2.387 64 S HA -0.112 4.357 4.470 -0.000 0.000 0.226 64 S C 1.678 176.315 174.600 0.063 0.000 1.026 64 S CA 1.029 59.309 58.200 0.134 0.000 0.972 64 S CB -0.180 63.225 63.200 0.342 0.000 0.814 64 S HN 0.416 nan 8.310 nan 0.000 0.477 65 N N 1.318 120.029 118.700 0.019 0.000 2.106 65 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 65 N C 1.794 177.292 175.510 -0.020 0.000 1.029 65 N CA 1.563 54.613 53.050 -0.000 0.000 0.848 65 N CB -0.797 37.647 38.487 -0.071 0.000 1.007 65 N HN 0.264 nan 8.380 nan 0.000 0.423 66 T N 1.193 115.715 114.554 -0.053 0.000 2.720 66 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 66 T C 1.961 176.614 174.700 -0.078 0.000 1.037 66 T CA 0.763 62.829 62.100 -0.058 0.000 1.144 66 T CB -0.311 68.518 68.868 -0.064 0.000 0.864 66 T HN 0.183 nan 8.240 nan 0.000 0.444 67 L N 0.247 121.401 121.223 -0.114 0.000 2.023 67 L HA 0.042 4.382 4.340 -0.000 0.000 0.205 67 L C 2.273 179.029 176.870 -0.190 0.000 1.073 67 L CA 1.329 56.054 54.840 -0.192 0.000 0.745 67 L CB -0.245 41.622 42.059 -0.319 0.000 0.900 67 L HN 0.235 nan 8.230 nan 0.000 0.435 68 I N -0.259 120.217 120.570 -0.157 0.000 2.454 68 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 68 I C 2.232 178.185 176.117 -0.274 0.000 1.156 68 I CA 1.267 62.436 61.300 -0.218 0.000 1.433 68 I CB -0.225 37.708 38.000 -0.111 0.000 1.082 68 I HN 0.372 nan 8.210 nan 0.000 0.432 69 E N 0.577 120.737 120.200 -0.067 0.000 2.086 69 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 69 E C 2.123 178.711 176.600 -0.020 0.000 0.975 69 E CA 0.693 57.131 56.400 0.062 0.000 0.813 69 E CB 0.038 29.794 29.700 0.093 0.000 0.768 69 E HN 0.314 nan 8.360 nan 0.000 0.457 70 K N 0.749 121.110 120.400 -0.065 0.000 2.097 70 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 70 K C 1.775 178.320 176.600 -0.091 0.000 1.050 70 K CA 1.085 57.330 56.287 -0.070 0.000 0.938 70 K CB 0.314 32.767 32.500 -0.078 0.000 0.718 70 K HN -0.038 nan 8.250 nan 0.000 0.442 71 E N -0.141 119.975 120.200 -0.139 0.000 2.216 71 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 71 E C 1.897 178.400 176.600 -0.162 0.000 0.973 71 E CA 0.717 57.030 56.400 -0.145 0.000 0.851 71 E CB 0.401 29.996 29.700 -0.175 0.000 0.804 71 E HN 0.402 nan 8.360 nan 0.000 0.477 72 I N -1.205 119.207 120.570 -0.264 0.000 3.300 72 I HA -0.026 4.144 4.170 -0.000 0.000 0.279 72 I C 1.845 177.828 176.117 -0.222 0.000 1.172 72 I CA 0.301 61.392 61.300 -0.348 0.000 1.431 72 I CB 0.070 37.653 38.000 -0.695 0.000 1.240 72 I HN -0.013 nan 8.210 nan 0.000 0.453 73 Y N 0.750 121.032 120.300 -0.030 0.000 2.314 73 Y HA 0.172 4.722 4.550 -0.000 0.000 0.294 73 Y C 2.778 178.654 175.900 -0.039 0.000 1.139 73 Y CA 0.443 58.524 58.100 -0.032 0.000 1.162 73 Y CB -0.335 38.103 38.460 -0.036 0.000 1.121 73 Y HN 0.005 nan 8.280 nan 0.000 0.529 74 A N 1.233 124.121 122.820 0.114 0.000 1.896 74 A HA -0.231 4.088 4.320 -0.000 0.000 0.220 74 A C -0.358 177.237 177.584 0.019 0.000 1.206 74 A CA 2.282 54.338 52.037 0.032 0.000 0.647 74 A CB -2.011 16.987 19.000 -0.004 0.000 0.828 74 A HN 0.288 nan 8.150 nan 0.000 0.455 75 P HA -0.236 nan 4.420 nan 0.000 0.212 75 P C 1.759 179.074 177.300 0.024 0.000 1.174 75 P CA 2.405 65.511 63.100 0.011 0.000 0.934 75 P CB -0.262 31.436 31.700 -0.002 0.000 0.791 76 A N -0.709 122.132 122.820 0.035 0.000 1.930 76 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 76 A C 2.504 180.114 177.584 0.043 0.000 1.175 76 A CA 1.966 54.025 52.037 0.037 0.000 0.627 76 A CB -1.851 17.175 19.000 0.043 0.000 0.815 76 A HN 0.311 nan 8.150 nan 0.000 0.443 77 G N -0.363 108.466 108.800 0.048 0.000 2.418 77 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 77 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 77 G C 1.704 176.647 174.900 0.072 0.000 1.158 77 G CA 0.758 45.888 45.100 0.050 0.000 0.771 77 G HN 0.555 nan 8.290 nan 0.000 0.545 78 R N 0.186 120.714 120.500 0.048 0.000 2.189 78 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 78 R C 2.319 178.696 176.300 0.129 0.000 1.092 78 R CA 1.173 57.322 56.100 0.080 0.000 0.989 78 R CB -0.056 30.258 30.300 0.023 0.000 0.876 78 R HN 0.436 nan 8.270 nan 0.000 0.457 79 E N 1.002 121.248 120.200 0.077 0.000 2.107 79 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 79 E C 1.694 178.317 176.600 0.038 0.000 0.982 79 E CA 1.085 57.516 56.400 0.051 0.000 0.809 79 E CB -0.035 29.681 29.700 0.028 0.000 0.756 79 E HN -0.028 nan 8.360 nan 0.000 0.459 80 M N -0.269 119.356 119.600 0.042 0.000 2.394 80 M HA 0.034 4.513 4.480 -0.000 0.000 0.264 80 M C 1.630 177.909 176.300 -0.036 0.000 1.073 80 M CA 0.906 56.198 55.300 -0.014 0.000 1.111 80 M CB -0.780 31.806 32.600 -0.024 0.000 1.401 80 M HN 0.414 nan 8.290 nan 0.000 0.448 81 W N 0.006 121.219 121.300 -0.145 0.000 2.436 81 W HA -0.214 4.446 4.660 -0.000 0.000 0.284 81 W C 1.741 178.133 176.519 -0.211 0.000 1.225 81 W CA 1.357 58.589 57.345 -0.188 0.000 1.271 81 W CB -0.089 29.323 29.460 -0.080 0.000 1.114 81 W HN 0.268 nan 8.180 nan 0.000 0.559 82 Q N 0.610 120.406 119.800 -0.005 0.000 2.096 82 Q HA -0.114 4.225 4.340 -0.000 0.000 0.197 82 Q C 2.379 178.296 176.000 -0.137 0.000 0.964 82 Q CA 1.500 57.269 55.803 -0.057 0.000 0.838 82 Q CB -0.635 28.120 28.738 0.029 0.000 0.906 82 Q HN 0.064 nan 8.270 nan 0.000 0.444 83 R N -0.784 119.639 120.500 -0.128 0.000 2.152 83 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 83 R C 1.868 178.046 176.300 -0.203 0.000 1.117 83 R CA 1.301 57.325 56.100 -0.127 0.000 0.981 83 R CB -0.012 30.233 30.300 -0.091 0.000 0.870 83 R HN 0.363 nan 8.270 nan 0.000 0.451 84 M N -0.429 118.935 119.600 -0.392 0.000 2.287 84 M HA -0.081 4.398 4.480 -0.000 0.000 0.266 84 M C 2.094 178.057 176.300 -0.561 0.000 1.079 84 M CA 0.952 55.880 55.300 -0.619 0.000 1.146 84 M CB -0.077 31.823 32.600 -1.167 0.000 1.374 84 M HN 0.022 nan 8.290 nan 0.000 0.435 85 E N 1.049 120.918 120.200 -0.551 0.000 2.153 85 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 85 E C 1.388 178.109 176.600 0.201 0.000 0.988 85 E CA 1.397 57.730 56.400 -0.112 0.000 0.811 85 E CB 0.038 29.661 29.700 -0.128 0.000 0.746 85 E HN 0.582 nan 8.360 nan 0.000 0.466 86 Q N 0.020 119.821 119.800 0.001 0.000 2.403 86 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 86 Q C 0.352 176.266 176.000 -0.144 0.000 0.932 86 Q CA -0.185 55.589 55.803 -0.048 0.000 0.945 86 Q CB 0.660 29.359 28.738 -0.066 0.000 1.045 86 Q HN -0.030 nan 8.270 nan 0.000 0.511 87 S N 0.040 115.702 115.700 -0.064 0.000 2.669 87 S HA 0.196 4.666 4.470 -0.000 0.000 0.270 87 S C -0.222 174.216 174.600 -0.270 0.000 1.225 87 S CA -0.630 57.494 58.200 -0.127 0.000 0.991 87 S CB 0.511 63.697 63.200 -0.024 0.000 0.987 87 S HN 0.247 nan 8.310 nan 0.000 0.552 88 H N 2.316 121.313 119.070 -0.121 0.000 3.014 88 H HA 0.127 4.682 4.556 -0.000 0.000 0.266 88 H C -0.315 174.901 175.328 -0.187 0.000 1.455 88 H CA -0.242 55.653 56.048 -0.256 0.000 1.402 88 H CB -0.304 29.345 29.762 -0.188 0.000 1.626 88 H HN 0.539 nan 8.280 nan 0.000 0.520 89 W N 3.076 124.356 121.300 -0.034 0.000 2.436 89 W HA 0.517 5.177 4.660 -0.000 0.000 0.347 89 W C -1.162 175.321 176.519 -0.060 0.000 1.136 89 W CA -1.080 56.218 57.345 -0.078 0.000 1.286 89 W CB 0.692 30.119 29.460 -0.054 0.000 1.253 89 W HN 0.103 nan 8.180 nan 0.000 0.617 90 L N 3.088 124.463 121.223 0.252 0.000 2.309 90 L HA 0.327 4.667 4.340 -0.000 0.000 0.282 90 L C -0.004 177.085 176.870 0.363 0.000 1.036 90 L CA -1.219 53.727 54.840 0.178 0.000 0.806 90 L CB 1.250 43.322 42.059 0.021 0.000 1.220 90 L HN 0.283 nan 8.230 nan 0.000 0.429 91 L N 2.817 124.257 121.223 0.362 0.000 2.349 91 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 91 L C -0.535 176.473 176.870 0.229 0.000 1.115 91 L CA 0.517 55.563 54.840 0.343 0.000 0.820 91 L CB 0.855 43.117 42.059 0.337 0.000 1.135 91 L HN 0.544 nan 8.230 nan 0.000 0.445 92 D N 3.874 124.376 120.400 0.171 0.000 2.358 92 D HA 0.631 5.271 4.640 -0.000 0.000 0.253 92 D C -0.253 176.101 176.300 0.091 0.000 1.288 92 D CA 0.795 54.897 54.000 0.171 0.000 0.950 92 D CB 0.700 41.637 40.800 0.229 0.000 1.197 92 D HN 0.989 nan 8.370 nan 0.000 0.550 93 G N 2.349 111.200 108.800 0.085 0.000 2.343 93 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.562 93 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.562 93 G C -1.072 173.862 174.900 0.056 0.000 1.269 93 G CA -1.120 44.010 45.100 0.051 0.000 1.011 93 G HN 0.407 nan 8.290 nan 0.000 0.498 94 K N 0.964 121.389 120.400 0.042 0.000 2.298 94 K HA 0.298 4.618 4.320 -0.000 0.000 0.280 94 K C 1.653 178.283 176.600 0.051 0.000 1.032 94 K CA -0.109 56.205 56.287 0.046 0.000 0.958 94 K CB 1.019 33.541 32.500 0.036 0.000 0.978 94 K HN 0.565 nan 8.250 nan 0.000 0.472 95 K N 1.990 122.430 120.400 0.068 0.000 2.281 95 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 95 K C 0.242 176.880 176.600 0.062 0.000 1.046 95 K CA 1.424 57.762 56.287 0.084 0.000 0.938 95 K CB 0.012 32.569 32.500 0.096 0.000 0.737 95 K HN 0.684 nan 8.250 nan 0.000 0.458 96 D N 0.685 121.115 120.400 0.049 0.000 2.424 96 D HA 0.135 4.774 4.640 -0.000 0.000 0.220 96 D C -0.176 176.146 176.300 0.036 0.000 1.150 96 D CA -0.403 53.623 54.000 0.043 0.000 0.831 96 D CB 0.222 41.045 40.800 0.040 0.000 0.981 96 D HN 0.106 nan 8.370 nan 0.000 0.500 97 A N 2.801 125.639 122.820 0.030 0.000 2.450 97 A HA 0.283 4.603 4.320 -0.000 0.000 0.255 97 A C -0.874 176.729 177.584 0.031 0.000 1.096 97 A CA -0.934 51.120 52.037 0.029 0.000 0.778 97 A CB 0.646 19.659 19.000 0.022 0.000 1.031 97 A HN 0.026 nan 8.150 nan 0.000 0.494 98 P HA -0.082 nan 4.420 nan 0.000 0.218 98 P C 0.295 177.622 177.300 0.045 0.000 1.148 98 P CA 1.084 64.208 63.100 0.041 0.000 0.822 98 P CB -0.073 31.650 31.700 0.039 0.000 0.784 99 V N 1.806 121.744 119.914 0.040 0.000 2.407 99 V HA 0.246 4.365 4.120 -0.000 0.000 0.278 99 V C 0.645 176.760 176.094 0.035 0.000 1.037 99 V CA -0.581 61.745 62.300 0.043 0.000 0.900 99 V CB 1.387 33.222 31.823 0.021 0.000 0.983 99 V HN -0.101 nan 8.190 nan 0.000 0.459 100 I N 5.110 125.736 120.570 0.092 0.000 2.377 100 I HA 0.537 4.706 4.170 -0.000 0.000 0.293 100 I C -0.680 175.510 176.117 0.122 0.000 0.987 100 I CA -0.647 60.671 61.300 0.031 0.000 1.185 100 I CB 1.957 40.008 38.000 0.086 0.000 1.341 100 I HN 0.282 nan 8.210 nan 0.000 0.455 101 V N 6.698 126.556 119.914 -0.094 0.000 2.577 101 V HA 0.370 4.490 4.120 -0.000 0.000 0.303 101 V C -1.040 174.942 176.094 -0.188 0.000 1.042 101 V CA -0.732 61.600 62.300 0.053 0.000 0.872 101 V CB 1.744 33.634 31.823 0.112 0.000 0.998 101 V HN 0.407 nan 8.190 nan 0.000 0.423 102 Y N 3.472 123.811 120.300 0.064 0.000 2.342 102 Y HA 0.699 5.248 4.550 -0.000 0.000 0.334 102 Y C 0.149 176.139 175.900 0.150 0.000 1.067 102 Y CA -0.679 57.384 58.100 -0.062 0.000 1.128 102 Y CB 2.089 40.395 38.460 -0.256 0.000 1.200 102 Y HN 0.502 nan 8.280 nan 0.000 0.464 103 V N 3.151 123.189 119.914 0.207 0.000 2.668 103 V HA 0.565 4.685 4.120 -0.000 0.000 0.304 103 V C -1.593 174.582 176.094 0.135 0.000 1.071 103 V CA -1.094 61.382 62.300 0.293 0.000 0.894 103 V CB 0.997 33.059 31.823 0.398 0.000 1.008 103 V HN 0.523 nan 8.190 nan 0.000 0.425 104 F N 5.034 125.114 119.950 0.217 0.000 2.420 104 F HA 0.850 5.377 4.527 -0.000 0.000 0.352 104 F C 0.831 176.720 175.800 0.148 0.000 1.108 104 F CA 0.587 58.671 58.000 0.141 0.000 1.162 104 F CB 1.559 40.641 39.000 0.137 0.000 1.118 104 F HN 0.936 nan 8.300 nan 0.000 0.510 105 A N 3.053 125.991 122.820 0.197 0.000 2.423 105 A HA 0.600 4.920 4.320 -0.000 0.000 0.304 105 A C -1.360 176.305 177.584 0.136 0.000 1.104 105 A CA -0.655 51.514 52.037 0.220 0.000 0.757 105 A CB 1.585 20.756 19.000 0.285 0.000 1.313 105 A HN 0.631 nan 8.150 nan 0.000 0.423 106 D N 0.410 120.952 120.400 0.236 0.000 2.433 106 D HA 0.478 5.118 4.640 -0.000 0.000 0.236 106 D C -2.013 174.446 176.300 0.264 0.000 1.026 106 D CA -1.606 52.508 54.000 0.190 0.000 0.884 106 D CB 2.497 43.420 40.800 0.205 0.000 1.384 106 D HN 0.088 nan 8.370 nan 0.000 0.477 107 P HA 0.050 nan 4.420 nan 0.000 0.223 107 P C -0.324 176.786 177.300 -0.315 0.000 1.151 107 P CA 0.894 63.916 63.100 -0.129 0.000 0.787 107 P CB 0.072 31.453 31.700 -0.531 0.000 0.788 108 F N -0.629 119.470 119.950 0.249 0.000 2.564 108 F HA 0.357 4.884 4.527 -0.000 0.000 0.361 108 F C -0.153 175.725 175.800 0.129 0.000 1.161 108 F CA -0.823 57.280 58.000 0.172 0.000 1.198 108 F CB 0.865 39.935 39.000 0.118 0.000 1.424 108 F HN -0.144 nan 8.300 nan 0.000 0.517 109 C N 4.102 123.546 119.300 0.241 0.000 3.220 109 C HA 0.369 4.829 4.460 -0.000 0.000 0.352 109 C C -1.809 173.272 174.990 0.151 0.000 1.031 109 C CA -1.676 57.448 59.018 0.177 0.000 1.338 109 C CB 0.398 28.270 27.740 0.219 0.000 1.763 109 C HN 0.492 nan 8.230 nan 0.000 0.548 110 P HA -0.188 nan 4.420 nan 0.000 0.218 110 P C 0.962 178.425 177.300 0.272 0.000 1.154 110 P CA 1.834 64.988 63.100 0.090 0.000 0.872 110 P CB -0.074 31.605 31.700 -0.035 0.000 0.790 111 Y N -1.705 118.684 120.300 0.150 0.000 2.509 111 Y HA -0.083 4.466 4.550 -0.000 0.000 0.293 111 Y C 2.505 178.554 175.900 0.249 0.000 1.133 111 Y CA -0.670 57.533 58.100 0.172 0.000 1.283 111 Y CB -1.584 36.956 38.460 0.133 0.000 1.001 111 Y HN 0.065 nan 8.280 nan 0.000 0.555 112 C N -0.056 119.492 119.300 0.413 0.000 2.462 112 C HA -0.148 4.312 4.460 -0.000 0.000 0.278 112 C C 2.820 178.063 174.990 0.423 0.000 1.253 112 C CA 1.246 60.528 59.018 0.440 0.000 1.713 112 C CB -0.801 27.189 27.740 0.416 0.000 2.049 112 C HN 0.512 nan 8.230 nan 0.000 0.477 113 K N 0.636 121.206 120.400 0.282 0.000 2.097 113 K HA -0.182 4.137 4.320 -0.000 0.000 0.205 113 K C 2.029 178.850 176.600 0.368 0.000 1.050 113 K CA 1.485 57.899 56.287 0.211 0.000 0.938 113 K CB -0.260 32.246 32.500 0.009 0.000 0.718 113 K HN 0.552 nan 8.250 nan 0.000 0.442 114 Q N -0.570 119.428 119.800 0.330 0.000 2.170 114 Q HA -0.162 4.177 4.340 -0.000 0.000 0.203 114 Q C 1.887 178.065 176.000 0.298 0.000 0.976 114 Q CA 1.345 57.324 55.803 0.294 0.000 0.858 114 Q CB -0.118 28.784 28.738 0.273 0.000 0.907 114 Q HN 0.354 nan 8.270 nan 0.000 0.433 115 F N -0.369 119.705 119.950 0.206 0.000 2.293 115 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 115 F C 1.777 177.680 175.800 0.171 0.000 1.089 115 F CA 0.587 58.673 58.000 0.143 0.000 1.377 115 F CB -0.441 38.645 39.000 0.144 0.000 1.051 115 F HN 0.136 nan 8.300 nan 0.000 0.511 116 W N 1.663 122.894 121.300 -0.116 0.000 2.335 116 W HA -0.251 4.409 4.660 -0.000 0.000 0.311 116 W C 2.509 178.927 176.519 -0.169 0.000 1.213 116 W CA 2.391 59.616 57.345 -0.199 0.000 1.274 116 W CB -0.722 28.698 29.460 -0.067 0.000 1.148 116 W HN 0.214 nan 8.180 nan 0.000 0.498 117 Q N 0.582 120.380 119.800 -0.003 0.000 2.020 117 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 117 Q C 2.306 178.156 176.000 -0.249 0.000 0.982 117 Q CA 2.636 58.301 55.803 -0.231 0.000 0.838 117 Q CB -0.782 28.036 28.738 0.133 0.000 0.899 117 Q HN 0.515 nan 8.270 nan 0.000 0.423 118 Q N -0.709 119.034 119.800 -0.095 0.000 2.152 118 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 118 Q C 1.908 177.919 176.000 0.019 0.000 0.985 118 Q CA 1.528 57.332 55.803 0.000 0.000 0.863 118 Q CB -0.313 28.478 28.738 0.087 0.000 0.904 118 Q HN 0.530 nan 8.270 nan 0.000 0.422 119 A N 0.550 123.227 122.820 -0.238 0.000 2.067 119 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 119 A C 1.745 179.277 177.584 -0.088 0.000 1.156 119 A CA 0.393 52.325 52.037 -0.175 0.000 0.683 119 A CB -0.114 18.574 19.000 -0.520 0.000 0.808 119 A HN 0.109 nan 8.150 nan 0.000 0.455 120 R N 0.199 120.509 120.500 -0.317 0.000 2.134 120 R HA -0.174 4.166 4.340 -0.000 0.000 0.248 120 R C -0.527 175.667 176.300 -0.176 0.000 1.143 120 R CA 2.105 58.006 56.100 -0.331 0.000 0.957 120 R CB -2.410 27.625 30.300 -0.441 0.000 0.867 120 R HN 0.379 nan 8.270 nan 0.000 0.441 121 P HA -0.178 nan 4.420 nan 0.000 0.215 121 P C 1.403 178.534 177.300 -0.283 0.000 1.157 121 P CA 1.195 64.104 63.100 -0.318 0.000 0.874 121 P CB -0.282 31.064 31.700 -0.591 0.000 0.790 122 W N -0.998 120.224 121.300 -0.131 0.000 2.407 122 W HA -0.062 4.598 4.660 -0.000 0.000 0.305 122 W C 2.085 178.541 176.519 -0.106 0.000 1.196 122 W CA 0.687 57.969 57.345 -0.105 0.000 1.311 122 W CB -1.162 28.237 29.460 -0.101 0.000 1.135 122 W HN -0.212 nan 8.180 nan 0.000 0.514 123 V N 0.822 120.804 119.914 0.112 0.000 2.307 123 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 123 V C 1.801 177.886 176.094 -0.015 0.000 1.045 123 V CA 2.073 64.381 62.300 0.013 0.000 1.024 123 V CB -0.859 30.923 31.823 -0.068 0.000 0.651 123 V HN -0.024 nan 8.190 nan 0.000 0.449 124 D N 0.286 120.653 120.400 -0.055 0.000 2.264 124 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 124 D C 2.199 178.471 176.300 -0.046 0.000 0.966 124 D CA 1.525 55.492 54.000 -0.056 0.000 0.864 124 D CB -0.084 40.664 40.800 -0.087 0.000 0.933 124 D HN 0.619 nan 8.370 nan 0.000 0.499 125 S N -1.131 114.539 115.700 -0.052 0.000 2.575 125 S HA 0.298 4.768 4.470 -0.000 0.000 0.215 125 S C 1.691 176.282 174.600 -0.014 0.000 0.966 125 S CA 0.486 58.657 58.200 -0.050 0.000 0.911 125 S CB 0.422 63.567 63.200 -0.091 0.000 0.780 125 S HN 0.249 nan 8.310 nan 0.000 0.514 126 G N 1.624 110.427 108.800 0.005 0.000 2.162 126 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 126 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 126 G C 0.782 175.705 174.900 0.038 0.000 0.976 126 G CA 0.608 45.720 45.100 0.020 0.000 0.655 126 G HN 0.561 nan 8.290 nan 0.000 0.533 127 K N -0.906 119.531 120.400 0.062 0.000 2.167 127 K HA 0.353 4.672 4.320 -0.000 0.000 0.203 127 K C 0.811 177.471 176.600 0.100 0.000 1.052 127 K CA 1.282 57.629 56.287 0.099 0.000 0.956 127 K CB 0.442 33.045 32.500 0.172 0.000 0.735 127 K HN 0.331 nan 8.250 nan 0.000 0.451 128 V N 1.499 121.473 119.914 0.098 0.000 2.876 128 V HA 0.179 4.299 4.120 -0.000 0.000 0.312 128 V C -1.224 174.875 176.094 0.008 0.000 1.085 128 V CA -1.079 61.248 62.300 0.045 0.000 0.945 128 V CB 1.853 33.691 31.823 0.025 0.000 1.017 128 V HN 0.187 nan 8.190 nan 0.000 0.428 129 Q N 3.616 123.397 119.800 -0.031 0.000 2.337 129 Q HA 0.803 5.142 4.340 -0.000 0.000 0.270 129 Q C -1.724 174.203 176.000 -0.120 0.000 1.043 129 Q CA -0.758 55.010 55.803 -0.059 0.000 0.794 129 Q CB 2.462 31.159 28.738 -0.068 0.000 1.281 129 Q HN 0.613 nan 8.270 nan 0.000 0.446 130 L N 2.531 123.704 121.223 -0.084 0.000 2.343 130 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 130 L C -0.003 176.768 176.870 -0.165 0.000 1.056 130 L CA -0.875 53.910 54.840 -0.092 0.000 0.804 130 L CB 1.382 43.460 42.059 0.031 0.000 1.203 130 L HN 0.646 nan 8.230 nan 0.000 0.440 131 R N 1.381 121.683 120.500 -0.330 0.000 2.412 131 R HA 0.316 4.656 4.340 -0.000 0.000 0.304 131 R C -1.059 175.168 176.300 -0.122 0.000 1.066 131 R CA -0.509 55.362 56.100 -0.381 0.000 0.923 131 R CB 1.611 31.137 30.300 -1.290 0.000 1.156 131 R HN 0.509 nan 8.270 nan 0.000 0.513 132 T N 4.315 118.883 114.554 0.024 0.000 2.780 132 T HA 0.282 4.631 4.350 -0.000 0.000 0.294 132 T C 0.305 174.929 174.700 -0.127 0.000 0.949 132 T CA -0.219 61.844 62.100 -0.062 0.000 1.074 132 T CB 0.661 69.430 68.868 -0.166 0.000 0.910 132 T HN 0.269 nan 8.240 nan 0.000 0.501 133 L N 4.887 125.959 121.223 -0.253 0.000 2.283 133 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 133 L C 0.140 176.860 176.870 -0.249 0.000 1.033 133 L CA -0.651 54.001 54.840 -0.313 0.000 0.848 133 L CB 0.552 42.179 42.059 -0.720 0.000 1.226 133 L HN 0.431 nan 8.230 nan 0.000 0.429 134 L N 4.097 125.171 121.223 -0.248 0.000 2.461 134 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 134 L C 0.211 177.043 176.870 -0.063 0.000 1.197 134 L CA -0.129 54.565 54.840 -0.244 0.000 0.836 134 L CB 1.208 43.056 42.059 -0.352 0.000 1.105 134 L HN 0.424 nan 8.230 nan 0.000 0.477 135 V N -1.143 118.766 119.914 -0.009 0.000 3.206 135 V HA 0.893 5.013 4.120 -0.000 0.000 0.305 135 V C -0.283 175.843 176.094 0.052 0.000 1.257 135 V CA -0.511 61.824 62.300 0.058 0.000 1.057 135 V CB 1.901 33.806 31.823 0.138 0.000 1.075 135 V HN 0.747 nan 8.190 nan 0.000 0.443 136 G N 0.052 108.891 108.800 0.065 0.000 4.040 136 G HA2 0.587 4.546 3.960 -0.000 0.000 0.328 136 G HA3 0.587 4.546 3.960 -0.000 0.000 0.328 136 G C -0.041 174.913 174.900 0.089 0.000 1.503 136 G CA 0.287 45.439 45.100 0.087 0.000 0.909 136 G HN 1.790 nan 8.290 nan 0.000 0.495 137 V N -1.129 118.845 119.914 0.100 0.000 3.480 137 V HA 0.298 4.418 4.120 -0.000 0.000 0.263 137 V C 1.737 177.879 176.094 0.080 0.000 1.442 137 V CA 0.149 62.496 62.300 0.078 0.000 1.053 137 V CB -0.367 31.496 31.823 0.067 0.000 0.846 137 V HN 0.329 nan 8.190 nan 0.000 0.440 138 I N 0.251 120.888 120.570 0.112 0.000 2.333 138 I HA 0.210 4.380 4.170 -0.000 0.000 0.246 138 I C 1.023 177.185 176.117 0.074 0.000 1.106 138 I CA 1.237 62.597 61.300 0.101 0.000 1.411 138 I CB -0.546 37.539 38.000 0.142 0.000 1.082 138 I HN 0.326 nan 8.210 nan 0.000 0.420 139 K N -0.277 120.176 120.400 0.090 0.000 2.400 139 K HA 0.363 4.683 4.320 -0.000 0.000 0.246 139 K C -1.880 174.709 176.600 -0.019 0.000 0.995 139 K CA -2.030 54.251 56.287 -0.010 0.000 0.840 139 K CB 1.031 33.448 32.500 -0.139 0.000 1.293 139 K HN -0.357 nan 8.250 nan 0.000 0.445 140 P HA -0.171 nan 4.420 nan 0.000 0.217 140 P C 0.436 177.724 177.300 -0.021 0.000 1.151 140 P CA 1.455 64.528 63.100 -0.045 0.000 0.849 140 P CB 0.448 32.107 31.700 -0.069 0.000 0.787 141 E N -1.547 118.609 120.200 -0.072 0.000 2.479 141 E HA 0.112 4.461 4.350 -0.000 0.000 0.193 141 E C 1.711 178.512 176.600 0.336 0.000 1.049 141 E CA 0.220 56.654 56.400 0.056 0.000 0.870 141 E CB -0.229 29.441 29.700 -0.050 0.000 0.944 141 E HN 0.228 nan 8.360 nan 0.000 0.492 142 S N 1.353 117.253 115.700 0.334 0.000 2.368 142 S HA -0.070 4.399 4.470 -0.000 0.000 0.224 142 S C -0.775 173.934 174.600 0.181 0.000 1.029 142 S CA 0.912 59.345 58.200 0.387 0.000 0.988 142 S CB -0.922 62.473 63.200 0.325 0.000 0.838 142 S HN 0.229 nan 8.310 nan 0.000 0.462 143 P HA 0.007 nan 4.420 nan 0.000 0.217 143 P C 1.408 178.740 177.300 0.054 0.000 1.150 143 P CA 1.336 64.476 63.100 0.067 0.000 0.832 143 P CB -0.078 31.653 31.700 0.052 0.000 0.787 144 A N -1.123 121.743 122.820 0.078 0.000 1.898 144 A HA -0.129 4.190 4.320 -0.000 0.000 0.216 144 A C 2.233 179.852 177.584 0.057 0.000 1.181 144 A CA 2.220 54.295 52.037 0.064 0.000 0.620 144 A CB -1.764 17.282 19.000 0.076 0.000 0.819 144 A HN 0.129 nan 8.150 nan 0.000 0.442 145 T N 0.095 114.707 114.554 0.096 0.000 2.770 145 T HA 0.087 4.436 4.350 -0.000 0.000 0.263 145 T C 2.281 176.923 174.700 -0.096 0.000 1.039 145 T CA 1.352 63.461 62.100 0.014 0.000 1.142 145 T CB -0.434 68.447 68.868 0.021 0.000 0.868 145 T HN 0.556 nan 8.240 nan 0.000 0.435 146 A N 1.697 124.470 122.820 -0.078 0.000 1.883 146 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 146 A C 2.644 180.170 177.584 -0.096 0.000 1.186 146 A CA 2.043 54.008 52.037 -0.119 0.000 0.624 146 A CB -1.217 17.736 19.000 -0.080 0.000 0.822 146 A HN 0.506 nan 8.150 nan 0.000 0.444 147 A N -0.182 122.607 122.820 -0.052 0.000 1.908 147 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 147 A C 2.528 180.083 177.584 -0.048 0.000 1.181 147 A CA 2.380 54.391 52.037 -0.044 0.000 0.627 147 A CB -1.100 17.888 19.000 -0.020 0.000 0.818 147 A HN 1.171 nan 8.150 nan 0.000 0.445 148 A N -0.213 122.582 122.820 -0.042 0.000 1.933 148 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 148 A C 2.114 179.670 177.584 -0.047 0.000 1.175 148 A CA 1.555 53.571 52.037 -0.034 0.000 0.628 148 A CB -0.607 18.382 19.000 -0.019 0.000 0.814 148 A HN 0.524 nan 8.150 nan 0.000 0.444 149 I N -0.480 120.043 120.570 -0.079 0.000 2.252 149 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 149 I C 2.204 178.293 176.117 -0.048 0.000 1.102 149 I CA 1.051 62.314 61.300 -0.061 0.000 1.385 149 I CB -0.290 37.663 38.000 -0.079 0.000 1.064 149 I HN 0.267 nan 8.210 nan 0.000 0.414 150 L N 0.492 121.670 121.223 -0.075 0.000 2.275 150 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 150 L C 2.367 179.197 176.870 -0.066 0.000 1.119 150 L CA 0.708 55.500 54.840 -0.079 0.000 0.790 150 L CB -0.496 41.505 42.059 -0.097 0.000 0.919 150 L HN 0.206 nan 8.230 nan 0.000 0.443 151 A N -0.435 122.354 122.820 -0.051 0.000 2.276 151 A HA 0.098 4.418 4.320 -0.000 0.000 0.212 151 A C 1.184 178.749 177.584 -0.031 0.000 1.230 151 A CA 0.237 52.249 52.037 -0.043 0.000 0.844 151 A CB -0.424 18.555 19.000 -0.034 0.000 0.860 151 A HN 0.405 nan 8.150 nan 0.000 0.486 152 S N -1.061 114.625 115.700 -0.024 0.000 2.693 152 S HA 0.328 4.798 4.470 -0.000 0.000 0.276 152 S C 1.003 175.595 174.600 -0.014 0.000 1.192 152 S CA -0.121 58.072 58.200 -0.011 0.000 0.994 152 S CB 1.316 64.518 63.200 0.004 0.000 1.012 152 S HN 0.348 nan 8.310 nan 0.000 0.550 153 K N -0.033 120.363 120.400 -0.007 0.000 2.103 153 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 153 K C -0.265 176.331 176.600 -0.006 0.000 1.048 153 K CA 1.768 58.049 56.287 -0.009 0.000 0.930 153 K CB -0.152 32.346 32.500 -0.003 0.000 0.716 153 K HN 0.718 nan 8.250 nan 0.000 0.444 154 D N -0.354 120.050 120.400 0.006 0.000 2.400 154 D HA 0.218 4.858 4.640 -0.000 0.000 0.272 154 D C -2.198 174.121 176.300 0.031 0.000 1.220 154 D CA -2.382 51.627 54.000 0.015 0.000 0.897 154 D CB 1.551 42.366 40.800 0.025 0.000 1.134 154 D HN -0.086 nan 8.370 nan 0.000 0.507 155 P HA -0.185 nan 4.420 nan 0.000 0.216 155 P C 1.208 178.565 177.300 0.096 0.000 1.157 155 P CA 1.644 64.762 63.100 0.031 0.000 0.880 155 P CB 0.329 32.017 31.700 -0.019 0.000 0.791 156 A N -0.459 122.417 122.820 0.094 0.000 1.940 156 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 156 A C 2.298 179.999 177.584 0.195 0.000 1.176 156 A CA 2.031 54.165 52.037 0.162 0.000 0.631 156 A CB -1.174 17.905 19.000 0.132 0.000 0.814 156 A HN 0.156 nan 8.150 nan 0.000 0.446 157 K N -1.052 119.426 120.400 0.130 0.000 2.031 157 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 157 K C 1.994 178.657 176.600 0.105 0.000 1.049 157 K CA 1.692 58.043 56.287 0.107 0.000 0.939 157 K CB -0.333 32.209 32.500 0.070 0.000 0.717 157 K HN 0.402 nan 8.250 nan 0.000 0.438 158 T N 0.715 115.334 114.554 0.107 0.000 2.803 158 T HA -0.197 4.152 4.350 -0.000 0.000 0.269 158 T C 1.160 175.954 174.700 0.156 0.000 1.052 158 T CA 1.303 63.464 62.100 0.103 0.000 1.136 158 T CB -0.281 68.638 68.868 0.086 0.000 0.864 158 T HN 0.494 nan 8.240 nan 0.000 0.467 159 W N 1.428 122.728 121.300 -0.000 0.000 2.418 159 W HA -0.111 4.549 4.660 -0.000 0.000 0.292 159 W C 1.888 178.406 176.519 -0.003 0.000 1.213 159 W CA 0.535 57.878 57.345 -0.002 0.000 1.283 159 W CB -0.075 29.384 29.460 -0.001 0.000 1.119 159 W HN 0.182 nan 8.180 nan 0.000 0.542 160 Q N 0.754 120.528 119.800 -0.044 0.000 2.084 160 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 160 Q C 2.126 177.964 176.000 -0.270 0.000 0.978 160 Q CA 1.881 57.599 55.803 -0.142 0.000 0.844 160 Q CB -0.840 27.953 28.738 0.093 0.000 0.898 160 Q HN 0.548 nan 8.270 nan 0.000 0.426 161 Q N -0.896 118.822 119.800 -0.138 0.000 2.079 161 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 161 Q C 1.873 177.729 176.000 -0.241 0.000 0.974 161 Q CA 1.260 56.976 55.803 -0.144 0.000 0.840 161 Q CB -0.239 28.471 28.738 -0.047 0.000 0.898 161 Q HN 0.362 nan 8.270 nan 0.000 0.430 162 Y N 1.719 121.802 120.300 -0.362 0.000 2.145 162 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 162 Y C 2.112 177.625 175.900 -0.645 0.000 1.145 162 Y CA 1.583 59.431 58.100 -0.419 0.000 1.148 162 Y CB 0.170 38.412 38.460 -0.364 0.000 0.981 162 Y HN 0.039 nan 8.280 nan 0.000 0.507 163 E N 0.089 119.745 120.200 -0.907 0.000 2.015 163 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 163 E C 2.447 178.306 176.600 -1.235 0.000 0.991 163 E CA 1.110 56.781 56.400 -1.216 0.000 0.802 163 E CB -0.733 27.929 29.700 -1.730 0.000 0.759 163 E HN 0.537 nan 8.360 nan 0.000 0.447 164 A N 1.691 123.708 122.820 -1.338 0.000 1.917 164 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 164 A C 2.344 179.649 177.584 -0.465 0.000 1.182 164 A CA 2.390 53.870 52.037 -0.930 0.000 0.633 164 A CB -0.642 18.136 19.000 -0.371 0.000 0.819 164 A HN 0.318 nan 8.150 nan 0.000 0.448 165 S N -1.261 114.181 115.700 -0.430 0.000 2.607 165 S HA 0.329 4.799 4.470 -0.000 0.000 0.224 165 S C 1.325 175.723 174.600 -0.337 0.000 0.969 165 S CA 1.169 59.186 58.200 -0.305 0.000 0.927 165 S CB -0.643 62.406 63.200 -0.251 0.000 0.772 165 S HN 2.076 nan 8.310 nan 0.000 0.533 166 G N 0.114 108.643 108.800 -0.451 0.000 2.160 166 G HA2 0.124 4.084 3.960 -0.000 0.000 0.244 166 G HA3 0.124 4.084 3.960 -0.000 0.000 0.244 166 G C 0.993 175.593 174.900 -0.499 0.000 1.022 166 G CA 0.249 45.112 45.100 -0.395 0.000 0.741 166 G HN 1.870 nan 8.290 nan 0.000 0.508 167 G N -1.503 106.749 108.800 -0.913 0.000 2.163 167 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.213 167 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.213 167 G C 0.197 174.698 174.900 -0.664 0.000 0.991 167 G CA 0.501 44.882 45.100 -1.199 0.000 0.653 167 G HN 1.009 nan 8.290 nan 0.000 0.518 168 K N 0.189 120.320 120.400 -0.448 0.000 2.312 168 K HA 0.564 4.883 4.320 -0.000 0.000 0.287 168 K C -0.457 176.137 176.600 -0.010 0.000 1.062 168 K CA -0.479 55.714 56.287 -0.156 0.000 0.934 168 K CB 1.577 34.001 32.500 -0.127 0.000 1.027 168 K HN 0.113 nan 8.250 nan 0.000 0.478 169 L N 2.861 124.143 121.223 0.099 0.000 2.329 169 L HA 0.282 4.622 4.340 -0.000 0.000 0.279 169 L C -0.456 176.460 176.870 0.077 0.000 1.014 169 L CA -0.519 54.412 54.840 0.152 0.000 0.814 169 L CB 1.542 43.721 42.059 0.200 0.000 1.257 169 L HN 0.410 nan 8.230 nan 0.000 0.424 170 K N 3.261 123.697 120.400 0.061 0.000 2.378 170 K HA 0.136 4.456 4.320 -0.000 0.000 0.288 170 K C 0.523 177.147 176.600 0.039 0.000 1.057 170 K CA -0.179 56.131 56.287 0.038 0.000 0.971 170 K CB 0.403 32.921 32.500 0.030 0.000 0.975 170 K HN 0.556 nan 8.250 nan 0.000 0.475 171 L N 3.845 125.089 121.223 0.036 0.000 2.749 171 L HA -0.066 4.273 4.340 -0.000 0.000 0.245 171 L C 1.274 178.159 176.870 0.025 0.000 1.156 171 L CA 0.951 55.811 54.840 0.035 0.000 0.890 171 L CB -0.867 41.211 42.059 0.033 0.000 1.036 171 L HN 0.666 nan 8.230 nan 0.000 0.441 172 N N -0.281 118.431 118.700 0.021 0.000 2.575 172 N HA -0.024 4.716 4.740 -0.000 0.000 0.192 172 N C 0.425 175.943 175.510 0.013 0.000 1.200 172 N CA -0.270 52.789 53.050 0.015 0.000 0.897 172 N CB 0.311 38.806 38.487 0.012 0.000 0.990 172 N HN 0.260 nan 8.380 nan 0.000 0.449 173 V N 0.561 120.485 119.914 0.017 0.000 2.872 173 V HA 0.006 4.126 4.120 -0.000 0.000 0.302 173 V C -1.961 174.137 176.094 0.007 0.000 1.166 173 V CA -1.477 60.831 62.300 0.013 0.000 1.298 173 V CB -0.200 31.635 31.823 0.021 0.000 0.894 173 V HN 0.137 nan 8.190 nan 0.000 0.509 174 P HA 0.082 nan 4.420 nan 0.000 0.262 174 P C 0.657 177.957 177.300 0.000 0.000 1.182 174 P CA 0.757 63.855 63.100 -0.003 0.000 0.761 174 P CB 1.027 32.721 31.700 -0.010 0.000 0.795 175 A N 4.426 127.246 122.820 -0.001 0.000 1.845 175 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 175 A C 1.246 178.830 177.584 -0.001 0.000 1.195 175 A CA 1.136 53.173 52.037 0.001 0.000 0.616 175 A CB -0.584 18.415 19.000 -0.000 0.000 0.832 175 A HN 0.730 nan 8.150 nan 0.000 0.443 176 N N 0.017 118.714 118.700 -0.005 0.000 2.408 176 N HA 0.375 5.115 4.740 -0.000 0.000 0.280 176 N C -1.522 173.982 175.510 -0.011 0.000 1.002 176 N CA -0.281 52.764 53.050 -0.007 0.000 0.907 176 N CB 1.598 40.080 38.487 -0.009 0.000 1.161 176 N HN 0.015 nan 8.380 nan 0.000 0.488 177 V N 2.722 122.629 119.914 -0.011 0.000 2.427 177 V HA 0.027 4.147 4.120 -0.000 0.000 0.268 177 V C 1.007 177.088 176.094 -0.022 0.000 1.046 177 V CA -0.193 62.097 62.300 -0.017 0.000 0.970 177 V CB 0.863 32.678 31.823 -0.013 0.000 1.001 177 V HN 0.709 nan 8.190 nan 0.000 0.476 178 S N 3.977 119.659 115.700 -0.030 0.000 2.560 178 S HA -0.076 4.394 4.470 -0.000 0.000 0.276 178 S C 1.692 176.272 174.600 -0.033 0.000 1.350 178 S CA 0.736 58.916 58.200 -0.034 0.000 1.024 178 S CB 0.963 64.136 63.200 -0.045 0.000 0.864 178 S HN 0.981 nan 8.310 nan 0.000 0.536 179 T N 0.905 115.441 114.554 -0.031 0.000 3.007 179 T HA -0.052 4.297 4.350 -0.000 0.000 0.270 179 T C 1.510 176.189 174.700 -0.035 0.000 1.107 179 T CA 1.718 63.802 62.100 -0.027 0.000 1.118 179 T CB -0.346 68.509 68.868 -0.023 0.000 0.889 179 T HN 0.713 nan 8.240 nan 0.000 0.506 180 E N 0.532 120.702 120.200 -0.051 0.000 2.140 180 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 180 E C 2.183 178.735 176.600 -0.080 0.000 0.973 180 E CA 1.005 57.361 56.400 -0.073 0.000 0.829 180 E CB -0.210 29.428 29.700 -0.103 0.000 0.781 180 E HN 0.499 nan 8.360 nan 0.000 0.466 181 Q N -0.539 119.218 119.800 -0.072 0.000 2.167 181 Q HA -0.018 4.321 4.340 -0.000 0.000 0.202 181 Q C 1.987 177.961 176.000 -0.045 0.000 0.970 181 Q CA 1.576 57.339 55.803 -0.068 0.000 0.855 181 Q CB -0.032 28.670 28.738 -0.060 0.000 0.911 181 Q HN 0.366 nan 8.270 nan 0.000 0.438 182 M N 0.061 119.642 119.600 -0.033 0.000 2.156 182 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 182 M C 2.128 178.420 176.300 -0.013 0.000 1.067 182 M CA 1.337 56.626 55.300 -0.018 0.000 1.131 182 M CB -0.567 32.025 32.600 -0.014 0.000 1.368 182 M HN 0.128 nan 8.290 nan 0.000 0.416 183 K N 0.846 121.237 120.400 -0.016 0.000 2.026 183 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 183 K C 1.875 178.479 176.600 0.007 0.000 1.048 183 K CA 1.369 57.653 56.287 -0.004 0.000 0.929 183 K CB -0.013 32.483 32.500 -0.007 0.000 0.713 183 K HN 0.091 nan 8.250 nan 0.000 0.439 184 V N 2.006 121.916 119.914 -0.006 0.000 2.252 184 V HA -0.296 3.823 4.120 -0.000 0.000 0.249 184 V C 2.424 178.526 176.094 0.014 0.000 1.056 184 V CA 1.878 64.185 62.300 0.011 0.000 1.022 184 V CB -0.428 31.374 31.823 -0.036 0.000 0.641 184 V HN 0.327 nan 8.190 nan 0.000 0.445 185 L N -0.234 120.987 121.223 -0.002 0.000 2.042 185 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 185 L C 2.597 179.484 176.870 0.029 0.000 1.076 185 L CA 1.838 56.683 54.840 0.008 0.000 0.749 185 L CB -0.636 41.422 42.059 -0.001 0.000 0.893 185 L HN 0.282 nan 8.230 nan 0.000 0.432 186 S N -0.676 115.038 115.700 0.022 0.000 2.383 186 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 186 S C 1.523 176.144 174.600 0.034 0.000 1.026 186 S CA 1.127 59.342 58.200 0.025 0.000 0.981 186 S CB -0.235 62.974 63.200 0.015 0.000 0.818 186 S HN 0.434 nan 8.310 nan 0.000 0.472 187 D N 1.601 122.024 120.400 0.038 0.000 2.117 187 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 187 D C 1.747 178.092 176.300 0.074 0.000 0.982 187 D CA 0.809 54.835 54.000 0.044 0.000 0.828 187 D CB -0.458 40.368 40.800 0.043 0.000 0.967 187 D HN 0.235 nan 8.370 nan 0.000 0.464 188 N N 1.122 119.879 118.700 0.095 0.000 2.106 188 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 188 N C 1.663 177.312 175.510 0.231 0.000 1.029 188 N CA 0.765 53.930 53.050 0.191 0.000 0.848 188 N CB -0.349 38.220 38.487 0.136 0.000 1.007 188 N HN 0.379 nan 8.380 nan 0.000 0.423 189 E N 0.517 120.793 120.200 0.128 0.000 2.204 189 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 189 E C 1.770 178.387 176.600 0.028 0.000 0.990 189 E CA 0.696 57.141 56.400 0.076 0.000 0.821 189 E CB 0.123 29.855 29.700 0.052 0.000 0.750 189 E HN 0.184 nan 8.360 nan 0.000 0.477 190 K N 1.213 121.633 120.400 0.034 0.000 2.007 190 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 190 K C 2.130 178.725 176.600 -0.009 0.000 1.047 190 K CA 0.645 56.937 56.287 0.008 0.000 0.937 190 K CB -0.418 32.090 32.500 0.014 0.000 0.718 190 K HN 0.200 nan 8.250 nan 0.000 0.438 191 L N 1.026 122.265 121.223 0.026 0.000 2.042 191 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 191 L C 2.663 179.461 176.870 -0.121 0.000 1.076 191 L CA 1.473 56.321 54.840 0.014 0.000 0.749 191 L CB -0.221 41.920 42.059 0.136 0.000 0.893 191 L HN 0.325 nan 8.230 nan 0.000 0.432 192 M N -0.402 119.058 119.600 -0.233 0.000 2.117 192 M HA -0.286 4.194 4.480 -0.000 0.000 0.262 192 M C 1.730 177.846 176.300 -0.306 0.000 1.065 192 M CA 2.507 57.428 55.300 -0.631 0.000 1.114 192 M CB -0.199 32.033 32.600 -0.614 0.000 1.361 192 M HN 0.258 nan 8.290 nan 0.000 0.408 193 D N 0.060 120.365 120.400 -0.158 0.000 2.117 193 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 193 D C 1.343 177.594 176.300 -0.081 0.000 0.982 193 D CA 1.627 55.571 54.000 -0.093 0.000 0.828 193 D CB -0.026 40.743 40.800 -0.052 0.000 0.967 193 D HN 0.370 nan 8.370 nan 0.000 0.464 194 D N -0.438 119.915 120.400 -0.079 0.000 2.218 194 D HA -0.088 4.552 4.640 -0.000 0.000 0.204 194 D C 1.870 178.127 176.300 -0.071 0.000 0.976 194 D CA 0.478 54.441 54.000 -0.061 0.000 0.853 194 D CB -0.098 40.672 40.800 -0.051 0.000 0.939 194 D HN 0.307 nan 8.370 nan 0.000 0.481 195 L N -0.828 120.324 121.223 -0.118 0.000 2.395 195 L HA 0.109 4.449 4.340 -0.000 0.000 0.218 195 L C 1.473 178.327 176.870 -0.025 0.000 1.130 195 L CA 0.651 55.430 54.840 -0.100 0.000 0.826 195 L CB 0.013 41.932 42.059 -0.233 0.000 0.941 195 L HN 0.188 nan 8.230 nan 0.000 0.451 196 G N -0.169 108.601 108.800 -0.050 0.000 2.137 196 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 196 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 196 G C 0.255 175.142 174.900 -0.021 0.000 1.002 196 G CA -0.005 45.080 45.100 -0.025 0.000 0.702 196 G HN 0.474 nan 8.290 nan 0.000 0.515 197 A N 0.255 123.042 122.820 -0.055 0.000 2.391 197 A HA 0.653 4.973 4.320 -0.000 0.000 0.316 197 A C 1.006 178.558 177.584 -0.054 0.000 1.381 197 A CA -0.212 51.794 52.037 -0.051 0.000 0.998 197 A CB 0.100 19.041 19.000 -0.098 0.000 1.147 197 A HN 0.293 nan 8.150 nan 0.000 0.545 198 N N 1.181 119.869 118.700 -0.020 0.000 2.280 198 N HA 0.108 4.848 4.740 -0.000 0.000 0.192 198 N C -0.507 175.013 175.510 0.017 0.000 1.109 198 N CA 0.483 53.530 53.050 -0.005 0.000 0.855 198 N CB 1.040 39.526 38.487 -0.001 0.000 0.974 198 N HN 0.402 nan 8.380 nan 0.000 0.482 199 V N 0.971 120.900 119.914 0.026 0.000 2.588 199 V HA 0.347 4.466 4.120 -0.000 0.000 0.304 199 V C 0.065 176.211 176.094 0.087 0.000 1.042 199 V CA -0.855 61.480 62.300 0.057 0.000 0.877 199 V CB 1.893 33.751 31.823 0.057 0.000 0.996 199 V HN 0.118 nan 8.190 nan 0.000 0.425 200 T N 2.594 117.222 114.554 0.124 0.000 2.823 200 T HA 0.656 5.006 4.350 -0.000 0.000 0.279 200 T C -2.685 172.139 174.700 0.207 0.000 0.998 200 T CA -2.188 60.017 62.100 0.176 0.000 0.994 200 T CB 2.126 71.111 68.868 0.194 0.000 0.960 200 T HN 0.518 nan 8.240 nan 0.000 0.448 201 P HA 0.427 nan 4.420 nan 0.000 0.279 201 P C -1.035 176.345 177.300 0.133 0.000 1.239 201 P CA -0.511 62.720 63.100 0.218 0.000 0.789 201 P CB 0.878 32.721 31.700 0.239 0.000 0.933 202 A N 4.761 127.715 122.820 0.224 0.000 2.277 202 A HA 0.555 4.874 4.320 -0.000 0.000 0.318 202 A C 0.091 177.838 177.584 0.271 0.000 1.339 202 A CA -0.798 51.352 52.037 0.189 0.000 0.875 202 A CB -0.236 18.934 19.000 0.283 0.000 1.158 202 A HN 0.458 nan 8.150 nan 0.000 0.514 203 I N 1.887 122.434 120.570 -0.038 0.000 2.385 203 I HA 0.454 4.623 4.170 -0.000 0.000 0.294 203 I C -0.969 175.106 176.117 -0.070 0.000 0.988 203 I CA -0.558 60.764 61.300 0.038 0.000 1.265 203 I CB 1.171 39.054 38.000 -0.195 0.000 1.388 203 I HN 0.580 nan 8.210 nan 0.000 0.480 204 Y N 5.376 125.896 120.300 0.367 0.000 2.442 204 Y HA 0.603 5.153 4.550 -0.000 0.000 0.344 204 Y C -0.484 175.804 175.900 0.646 0.000 0.976 204 Y CA -0.834 57.514 58.100 0.414 0.000 1.040 204 Y CB 1.765 40.441 38.460 0.361 0.000 1.228 204 Y HN 0.500 nan 8.280 nan 0.000 0.451 205 Y N -0.550 120.035 120.300 0.475 0.000 2.705 205 Y HA 0.792 5.342 4.550 -0.000 0.000 0.332 205 Y C -1.637 174.256 175.900 -0.011 0.000 1.221 205 Y CA -1.749 56.551 58.100 0.333 0.000 1.059 205 Y CB 1.385 39.936 38.460 0.152 0.000 1.298 205 Y HN 0.291 nan 8.280 nan 0.000 0.459 206 M N 2.797 122.306 119.600 -0.153 0.000 2.364 206 M HA 0.412 4.892 4.480 -0.000 0.000 0.334 206 M C -0.183 176.043 176.300 -0.124 0.000 1.107 206 M CA -0.658 54.430 55.300 -0.354 0.000 0.988 206 M CB 1.979 34.201 32.600 -0.630 0.000 1.673 206 M HN 0.965 nan 8.290 nan 0.000 0.441 207 S N 2.881 118.490 115.700 -0.150 0.000 2.634 207 S HA 0.336 4.806 4.470 -0.000 0.000 0.261 207 S C 0.968 175.530 174.600 -0.065 0.000 1.271 207 S CA -0.558 57.605 58.200 -0.061 0.000 0.985 207 S CB 1.052 64.205 63.200 -0.078 0.000 0.968 207 S HN 0.640 nan 8.310 nan 0.000 0.568 208 K N 0.454 120.834 120.400 -0.034 0.000 2.209 208 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 208 K C 0.704 177.276 176.600 -0.047 0.000 1.048 208 K CA 1.160 57.427 56.287 -0.034 0.000 0.940 208 K CB -0.396 32.093 32.500 -0.018 0.000 0.729 208 K HN 0.610 nan 8.250 nan 0.000 0.451 209 E N 1.069 121.237 120.200 -0.052 0.000 2.403 209 E HA 0.074 4.423 4.350 -0.000 0.000 0.188 209 E C -0.642 175.915 176.600 -0.071 0.000 1.056 209 E CA -0.183 56.186 56.400 -0.051 0.000 0.892 209 E CB -0.408 29.270 29.700 -0.037 0.000 1.049 209 E HN 0.140 nan 8.360 nan 0.000 0.465 210 N N 1.447 120.084 118.700 -0.105 0.000 2.688 210 N HA -0.150 4.590 4.740 -0.000 0.000 0.258 210 N C -0.884 174.535 175.510 -0.153 0.000 1.016 210 N CA 1.482 54.438 53.050 -0.157 0.000 0.747 210 N CB -1.337 37.070 38.487 -0.132 0.000 0.895 210 N HN 0.316 nan 8.380 nan 0.000 0.543 211 T N -2.424 112.035 114.554 -0.159 0.000 2.861 211 T HA 0.504 4.854 4.350 -0.000 0.000 0.287 211 T C 0.146 174.725 174.700 -0.201 0.000 1.003 211 T CA -1.026 60.995 62.100 -0.132 0.000 0.977 211 T CB 2.543 71.363 68.868 -0.081 0.000 0.996 211 T HN 0.166 nan 8.240 nan 0.000 0.448 212 L N 3.160 124.287 121.223 -0.160 0.000 2.477 212 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 212 L C -0.210 176.531 176.870 -0.215 0.000 1.157 212 L CA 0.754 55.508 54.840 -0.145 0.000 0.889 212 L CB 0.024 42.102 42.059 0.031 0.000 1.158 212 L HN 0.633 nan 8.230 nan 0.000 0.473 213 Q N 4.815 124.346 119.800 -0.448 0.000 2.351 213 Q HA 0.499 4.839 4.340 -0.000 0.000 0.273 213 Q C -1.039 174.574 176.000 -0.645 0.000 1.077 213 Q CA -0.541 54.859 55.803 -0.672 0.000 0.843 213 Q CB 2.102 30.142 28.738 -1.164 0.000 1.367 213 Q HN 0.757 nan 8.270 nan 0.000 0.449 214 Q N -0.735 118.818 119.800 -0.412 0.000 2.501 214 Q HA 0.894 5.233 4.340 -0.000 0.000 0.288 214 Q C -1.789 174.127 176.000 -0.141 0.000 1.051 214 Q CA -1.095 54.486 55.803 -0.370 0.000 0.788 214 Q CB 2.332 30.744 28.738 -0.545 0.000 1.469 214 Q HN 0.550 nan 8.270 nan 0.000 0.416 215 A N 1.434 124.135 122.820 -0.198 0.000 2.547 215 A HA 0.750 5.070 4.320 -0.000 0.000 0.297 215 A C -1.567 175.901 177.584 -0.194 0.000 1.056 215 A CA -0.693 51.259 52.037 -0.141 0.000 0.688 215 A CB 2.117 21.046 19.000 -0.120 0.000 1.282 215 A HN 0.741 nan 8.150 nan 0.000 0.400 216 M N 1.394 120.912 119.600 -0.136 0.000 2.386 216 M HA 0.620 5.100 4.480 -0.000 0.000 0.293 216 M C 0.409 176.680 176.300 -0.048 0.000 1.120 216 M CA 1.208 56.456 55.300 -0.086 0.000 0.909 216 M CB 2.386 34.954 32.600 -0.054 0.000 1.661 216 M HN 2.315 nan 8.290 nan 0.000 0.452 217 G N 1.764 110.568 108.800 0.006 0.000 2.545 217 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 217 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 217 G C -1.781 173.073 174.900 -0.077 0.000 1.314 217 G CA -0.769 44.375 45.100 0.075 0.000 0.906 217 G HN 0.790 nan 8.290 nan 0.000 0.563 218 L N 2.656 123.712 121.223 -0.277 0.000 2.261 218 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 218 L C -1.642 175.101 176.870 -0.213 0.000 1.059 218 L CA -1.564 53.088 54.840 -0.314 0.000 0.816 218 L CB 0.492 42.173 42.059 -0.629 0.000 1.191 218 L HN 0.464 nan 8.230 nan 0.000 0.431 219 P HA 0.131 nan 4.420 nan 0.000 0.266 219 P C -1.119 176.130 177.300 -0.085 0.000 1.195 219 P CA -0.219 62.799 63.100 -0.137 0.000 0.768 219 P CB 0.338 31.940 31.700 -0.164 0.000 0.838 220 D N 1.170 121.526 120.400 -0.074 0.000 2.447 220 D HA 0.036 4.675 4.640 -0.000 0.000 0.265 220 D C 1.095 177.377 176.300 -0.031 0.000 1.250 220 D CA -0.273 53.699 54.000 -0.046 0.000 1.046 220 D CB 0.142 40.919 40.800 -0.039 0.000 1.095 220 D HN 0.135 nan 8.370 nan 0.000 0.555 221 Q N -0.404 119.390 119.800 -0.009 0.000 2.061 221 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 221 Q C 1.959 177.953 176.000 -0.009 0.000 0.984 221 Q CA 2.201 58.009 55.803 0.008 0.000 0.846 221 Q CB -0.274 28.479 28.738 0.025 0.000 0.902 221 Q HN 0.622 nan 8.270 nan 0.000 0.421 222 K N -1.259 119.131 120.400 -0.017 0.000 2.026 222 K HA -0.131 4.188 4.320 -0.000 0.000 0.208 222 K C 1.872 178.439 176.600 -0.055 0.000 1.048 222 K CA 1.798 58.070 56.287 -0.024 0.000 0.929 222 K CB -0.212 32.277 32.500 -0.017 0.000 0.713 222 K HN 0.225 nan 8.250 nan 0.000 0.439 223 T N 1.848 116.361 114.554 -0.068 0.000 2.821 223 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 223 T C 1.661 176.250 174.700 -0.185 0.000 1.046 223 T CA 1.176 63.212 62.100 -0.107 0.000 1.139 223 T CB -0.198 68.613 68.868 -0.095 0.000 0.871 223 T HN 0.175 nan 8.240 nan 0.000 0.454 224 L N 2.195 123.326 121.223 -0.152 0.000 1.989 224 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 224 L C 2.027 178.688 176.870 -0.347 0.000 1.071 224 L CA 1.772 56.489 54.840 -0.205 0.000 0.749 224 L CB -0.820 41.179 42.059 -0.100 0.000 0.890 224 L HN 0.141 nan 8.230 nan 0.000 0.431 225 N N -0.143 118.427 118.700 -0.216 0.000 2.149 225 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 225 N C 1.960 177.338 175.510 -0.221 0.000 1.019 225 N CA 2.021 54.963 53.050 -0.180 0.000 0.857 225 N CB -0.247 38.242 38.487 0.003 0.000 0.997 225 N HN 0.467 nan 8.380 nan 0.000 0.426 226 I N 1.075 121.520 120.570 -0.207 0.000 2.233 226 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 226 I C 2.126 178.005 176.117 -0.396 0.000 1.093 226 I CA 0.756 61.938 61.300 -0.197 0.000 1.380 226 I CB -0.163 37.772 38.000 -0.107 0.000 1.067 226 I HN -0.004 nan 8.210 nan 0.000 0.413 227 I N 0.227 120.410 120.570 -0.645 0.000 2.208 227 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 227 I C 2.145 177.930 176.117 -0.555 0.000 1.097 227 I CA 1.237 61.968 61.300 -0.949 0.000 1.363 227 I CB -0.250 37.309 38.000 -0.735 0.000 1.051 227 I HN 0.244 nan 8.210 nan 0.000 0.413 228 M N 0.339 119.581 119.600 -0.596 0.000 2.686 228 M HA 0.108 4.588 4.480 -0.000 0.000 0.246 228 M C 1.626 177.685 176.300 -0.401 0.000 1.096 228 M CA 0.747 55.606 55.300 -0.734 0.000 1.076 228 M CB -1.421 30.102 32.600 -1.795 0.000 1.504 228 M HN 0.478 nan 8.290 nan 0.000 0.524 229 G N 1.348 110.002 108.800 -0.244 0.000 2.166 229 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 229 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 229 G C 0.301 175.192 174.900 -0.015 0.000 0.986 229 G CA 0.679 45.728 45.100 -0.085 0.000 0.683 229 G HN 0.486 nan 8.290 nan 0.000 0.527 230 N N 0.000 118.687 118.700 -0.022 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 230 N CA 0.000 53.129 53.050 0.131 0.000 0.885 230 N CB 0.000 38.658 38.487 0.284 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667